File: cif_core.dic

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#\#CIF_2.0
#\#STAR
##########################################################################
#               STAR Format file 
#               Produced by PySTARRW module
# 
#  This is a STAR file.  STAR is a superset of the CIF file type.  For
#  more information, please refer to International Tables for Crystallography,
#  Volume G, Chapter 2.1
#
##########################################################################

data_CIF_CORE

_dictionary.title                       CIF_CORE
_dictionary.class                       Instance
_dictionary.version                     3.0.04
_dictionary.date                        2015-02-18
_dictionary.uri                         www.iucr.org/cif/dic/cif_core.dic
_dictionary.ddl_conformance             3.11.04
_dictionary.namespace                   CifCore
_description.text                       
;
    The CIF_CORE dictionary records all the CORE data items defined
    and used with in the Crystallographic Information Framework (CIF).
;

save_CIF_CORE

_definition.id                          CIF_CORE
_definition.scope                       Category
_definition.class                       Head
_definition.update                      2014-06-18
_description.text                       
;
     The CIF_CORE group contains the definitions of data items that
     are common to all domains of crystallographic studies.
;
_name.category_id                       CIF_DIC
_name.object_id                         CIF_CORE

save_


save_DIFFRACTION

_definition.id                          DIFFRACTION
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
    The DICTIONARY group encompassing the CORE DIFFRACTION data items defined
    and used with in the Crystallographic Information Framework (CIF).
;
_name.category_id                       CIF_CORE
_name.object_id                         DIFFRACTION

save_


save_DIFFRN

_definition.id                          DIFFRN
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-13
_description.text                       
;
     The CATEGORY of data items used to describe the diffraction experiment.
;
_name.category_id                       DIFFRACTION
_name.object_id                         DIFFRN

save_


save__diffrn.ambient_environment

_definition.id                          '_diffrn.ambient_environment'
loop_
  _alias.definition_id
         '_diffrn.ambient_environment'           
         '_diffrn_ambient_environment' 
_definition.update                      2012-11-26
_description.text                       
;
     The gas or liquid environment of the crystal sample, if not air.
;
_name.category_id                       diffrn
_name.object_id                         ambient_environment
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         He        
         vacuum    
         'mother liquor' 

save_


save__diffrn.ambient_pressure

_definition.id                          '_diffrn.ambient_pressure'
loop_
  _alias.definition_id
         '_diffrn.ambient_pressure'    
         '_diffrn_ambient_pressure' 
_definition.update                      2012-11-26
_description.text                       
;
     Mean hydrostatic  pressure at which intensities were measured.
;
_name.category_id                       diffrn
_name.object_id                         ambient_pressure
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kilopascals

save_


save__diffrn.ambient_pressure_gt

_definition.id                          '_diffrn.ambient_pressure_gt'
loop_
  _alias.definition_id
         '_diffrn.ambient_pressure_gt'           
         '_diffrn_ambient_pressure_gt' 
_definition.update                      2012-12-13
_description.text                       
;
     Mean hydrostatic pressure above which intensities were measured.
     These items allow for a pressure range to be given.
    _diffrn.ambient_pressure should be used in preference to this
     item when possible.
;
_name.category_id                       diffrn
_name.object_id                         ambient_pressure_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kilopascals

save_


save__diffrn.ambient_pressure_lt

_definition.id                          '_diffrn.ambient_pressure_lt'
loop_
  _alias.definition_id
         '_diffrn.ambient_pressure_lt'           
         '_diffrn_ambient_pressure_lt' 
_definition.update                      2012-12-13
_description.text                       
;
     Mean hydrostatic pressure below which intensities were measured.
     These items allow for a pressure range to be given.
    _diffrn.ambient_pressure should be used in preference to this
     item when possible.
;
_name.category_id                       diffrn
_name.object_id                         ambient_pressure_lt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kilopascals

save_


save__diffrn.ambient_pressure_su

_definition.id                          '_diffrn.ambient_pressure_su'
loop_
  _alias.definition_id
         '_diffrn.ambient_pressure_su'           
         '_diffrn_ambient_pressure_su'           
         '_diffrn.ambient_pressure_esd' 
_definition.update                      2012-11-26
_description.text                       
;
     Standard Uncertainty of the
     Mean hydrostatic  pressure at which intensities were measured.
;
_name.category_id                       diffrn
_name.object_id                         ambient_pressure_su
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kilopascals

save_


save__diffrn.ambient_temperature

_definition.id                          '_diffrn.ambient_temperature'
loop_
  _alias.definition_id
         '_diffrn.ambient_temperature'           
         '_diffrn_ambient_temperature'           
         '_diffrn_ambient_temp'        
         '_diffrn.ambient_temp' 
_definition.update                      2012-11-26
_description.text                       
;
     Mean temperature at which intensities were measured.
;
_name.category_id                       diffrn
_name.object_id                         ambient_temperature
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__diffrn.ambient_temperature_details

_definition.id                          '_diffrn.ambient_temperature_details'
loop_
  _alias.definition_id
         '_diffrn.ambient_temperature_details'   
         '_diffrn_ambient_temp_details'          
         '_diffrn.ambient_temp_details' 
_definition.update                      2014-06-12
_description.text                       
;
     A description of special aspects of temperature control during
     data collection.
;
_name.category_id                       diffrn
_name.object_id                         ambient_temperature_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          text

save_


save__diffrn.ambient_temperature_gt

_definition.id                          '_diffrn.ambient_temperature_gt'
loop_
  _alias.definition_id
         '_diffrn.ambient_temperature_gt'        
         '_diffrn_ambient_temp_gt'     
         '_diffrn_ambient_temperature_gt'        
         '_diffrn.ambient_temp_gt' 
_definition.update                      2012-12-13
_description.text                       
;
     Mean temperature above which intensities were measured.
     These items allow for a temperature range to be given.
    _diffrn.ambient_temperature should be used in preference to
     this item when possible.
;
_name.category_id                       diffrn
_name.object_id                         ambient_temperature_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__diffrn.ambient_temperature_lt

_definition.id                          '_diffrn.ambient_temperature_lt'
loop_
  _alias.definition_id
         '_diffrn.ambient_temperature_lt'        
         '_diffrn_ambient_temp_lt'     
         '_diffrn_ambient_temperature_lt'        
         '_diffrn.ambient_temp_lt' 
_definition.update                      2012-12-13
_description.text                       
;
     Mean temperature below which intensities were measured.
     These items allow for a temperature range to be given.
    _diffrn.ambient_temperature should be used in preference to
     this item when possible.
;
_name.category_id                       diffrn
_name.object_id                         ambient_temperature_lt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__diffrn.ambient_temperature_su

_definition.id                          '_diffrn.ambient_temperature_su'
loop_
  _alias.definition_id
         '_diffrn.ambient_temperature_su'        
         '_diffrn_ambient_temperature_su'        
         '_diffrn_ambient_temp_su'     
         '_diffrn.ambient_temp_esd' 
_definition.update                      2012-11-26
_description.text                       
;
     Standard Uncertainty of the
     mean temperature at which intensities were measured.
;
_name.category_id                       diffrn
_name.object_id                         ambient_temperature_su
_name.linked_item_id                    '_diffrn.ambient_temperature'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__diffrn.crystal_id

_definition.id                          '_diffrn.crystal_id'
loop_
  _alias.definition_id
         '_diffrn.crystal_id'          
         '_diffrn_crystal_id' 
_definition.update                      2014-06-12
_description.text                       
;
     This data item is a pointer to _exptl_crystal.id in the
     EXPTL_CRYSTAL category.
;
_name.category_id                       diffrn
_name.object_id                         crystal_id
_name.linked_item_id                    '_exptl_crystal.id'
_type.purpose                           Link
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__diffrn.crystal_support

_definition.id                          '_diffrn.crystal_support'
loop_
  _alias.definition_id
         '_diffrn.crystal_support' 
_definition.update                      2014-06-12
_description.text                       
;
     The physical device used to support the crystal during data
     collection.
;
_name.category_id                       diffrn
_name.object_id                         crystal_support
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'glass capillary'   
         'quartz capillary'  
         fiber     
         'metal loop' 

save_


save__diffrn.crystal_treatment

_definition.id                          '_diffrn.crystal_treatment'
loop_
  _alias.definition_id
         '_diffrn.crystal_treatment'   
         '_diffrn_crystal_treatment' 
_definition.update                      2012-11-26
_description.text                       
;
     Remarks about how the crystal was treated prior to intensity measurement.
     Particularly relevant when intensities were measured at low temperature.
;
_name.category_id                       diffrn
_name.object_id                         crystal_treatment
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'equilibrated in hutch for 24 hours'    
         'flash frozen in liquid nitrogen'       
         'slow cooled with direct air stream' 

save_


save__diffrn.measured_fraction_theta_full

_definition.id                          '_diffrn.measured_fraction_theta_full'
loop_
  _alias.definition_id
         '_diffrn.measured_fraction_theta_full'  
         '_diffrn_measured_fraction_theta_full' 
_definition.update                      2013-01-20
_description.text                       
;
     Fraction of unique (symmetry-independent) reflections measured
     out to _diffrn_reflns.theta_full.
;
_name.category_id                       diffrn
_name.object_id                         measured_fraction_theta_full
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__diffrn.measured_fraction_theta_max

_definition.id                          '_diffrn.measured_fraction_theta_max'
loop_
  _alias.definition_id
         '_diffrn.measured_fraction_theta_max'   
         '_diffrn_measured_fraction_theta_max' 
_definition.update                      2013-01-20
_description.text                       
;
     Fraction of unique (symmetry-independent) reflections measured
     out to _diffrn_reflns.theta_max.
;
_name.category_id                       diffrn
_name.object_id                         measured_fraction_theta_max
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__diffrn.special_details

_definition.id                          '_diffrn.special_details'
loop_
  _alias.definition_id
         '_diffrn.special_details'     
         '_diffrn_special_details'     
         '_diffrn.details' 
_definition.update                      2012-11-26
_description.text                       
;
     Special details of the diffraction measurement process. Should include
     information about source instability, crystal motion, degradation, etc.
;
_name.category_id                       diffrn
_name.object_id                         special_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         
;
     The results may not be entirely reliable as the measurement was
     made during a heat wave when the air-conditioning had failed.
; 

save_


save__diffrn.symmetry_description

_definition.id                          '_diffrn.symmetry_description'
loop_
  _alias.definition_id
         '_diffrn.symmetry_description'          
         '_diffrn_symmetry_description' 
_definition.update                      2012-11-26
_description.text                       
;
     Recorded diffraction point symmetry, systematic absences and possible
     space group(s) or superspace group(s) compatible with these.
;
_name.category_id                       diffrn
_name.object_id                         symmetry_description
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_DIFFRN_ATTENUATOR

_definition.id                          DIFFRN_ATTENUATOR
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the attenuators used in the
     diffraction source.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_ATTENUATOR
_category.key_id                        '_diffrn_attenuator.key'
_category.key_list ['_diffrn_attenuator.code']

save_


save__diffrn_attenuator.code

_definition.id                          '_diffrn_attenuator.code'
loop_
  _alias.definition_id
         '_diffrn_attenuator.code'     
         '_diffrn_attenuator_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying a particular attenuator setting; referenced by the
     _diffrn_refln.attenuator_code which is stored with the intensities.
;
_name.category_id                       diffrn_attenuator
_name.object_id                         code
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__diffrn_attenuator.key

_definition.id                          '_diffrn_attenuator.key'
loop_
  _alias.definition_id
         '_diffrn_attenuator.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of DIFFRN_ATTENUATOR items
     in a looped list.
;
_name.category_id                       diffrn_attenuator
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _diffrn_attenuator.key = _diffrn_attenuator.code'

save_


save__diffrn_attenuator.material

_definition.id                          '_diffrn_attenuator.material'
loop_
  _alias.definition_id
         '_diffrn_attenuator.material'           
         '_diffrn_attenuator_material' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of the material from which the attenuator is made.
;
_name.category_id                       diffrn_attenuator
_name.object_id                         material
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__diffrn_attenuator.scale

_definition.id                          '_diffrn_attenuator.scale'
loop_
  _alias.definition_id
         '_diffrn_attenuator.scale'    
         '_diffrn_attenuator_scale' 
_definition.update                      2012-11-26
_description.text                       
;
     The scale factor applied to a measured intensity if it is reduced by
     an attenuator identified by _diffrn_attenuator.code.
;
_name.category_id                       diffrn_attenuator
_name.object_id                         scale
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      1.0:
_units.code                             none

save_


save_DIFFRN_DETECTOR

_definition.id                          DIFFRN_DETECTOR
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items which specify the detectors used in the
     in the measurement of diffraction intensities.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_DETECTOR

save_


save__diffrn_detector.area_resol_mean

_definition.id                          '_diffrn_detector.area_resol_mean'
loop_
  _alias.definition_id
         '_diffrn_detector.area_resol_mean'      
         '_diffrn_detector_area_resol_mean' 
_definition.update                      2012-11-26
_description.text                       
;
     The resolution limit of an area diffraction radiation detector.
;
_name.category_id                       diffrn_detector
_name.object_id                         area_resol_mean
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             pixels_per_millimetre

save_


save__diffrn_detector.description

_definition.id                          '_diffrn_detector.description'
loop_
  _alias.definition_id
         '_diffrn_detector.description'          
         '_diffrn_radiation_detector'  
         '_diffrn_detector'  
         '_diffrn_detector.detector' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of the type of diffraction radiation detector.
;
_name.category_id                       diffrn_detector
_name.object_id                         description
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'photographic film'           
         'scintillation counter'       
         'CCD plate'         
         'BF~3~ counter' 

save_


save__diffrn_detector.details

_definition.id                          '_diffrn_detector.details'
loop_
  _alias.definition_id
         '_diffrn_detector.details'    
         '_diffrn_detector_details' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of special aspects of the radiation detector.
;
_name.category_id                       diffrn_detector
_name.object_id                         details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__diffrn_detector.dtime

_definition.id                          '_diffrn_detector.dtime'
loop_
  _alias.definition_id
         '_diffrn_detector.dtime'      
         '_diffrn_detector_dtime'      
         '_diffrn_radiation.detector_dtime'      
         '_diffrn_radiation_detector_dtime' 
_definition.update                      2012-11-26
_description.text                       
;
     The maximum time between two detector signals that cannot be resolved.
;
_name.category_id                       diffrn_detector
_name.object_id                         dtime
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             microseconds

save_


save__diffrn_detector.make

_definition.id                          '_diffrn_detector.make'
loop_
  _alias.definition_id
         '_diffrn_detector.make'       
         '_diffrn_detector_type'       
         '_diffrn_detector.type' 
_definition.update                      2012-11-26
_description.text                       
;
     The make, model or name of the diffraction radiation detector.
;
_name.category_id                       diffrn_detector
_name.object_id                         make
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_DIFFRN_MEASUREMENT

_definition.id                          DIFFRN_MEASUREMENT
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items which specify the details of the
     diffraction measurement.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_MEASUREMENT

save_


save__diffrn_measurement.details

_definition.id                          '_diffrn_measurement.details'
loop_
  _alias.definition_id
         '_diffrn_measurement.details'           
         '_diffrn_measurement_details'           
         '_diffrn.measurement_details' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of special aspects of the diffraction measurement.
;
_name.category_id                       diffrn_measurement
_name.object_id                         details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         '440 frames of 0.25\%' 

save_


save__diffrn_measurement.device_class

_definition.id                          '_diffrn_measurement.device_class'
loop_
  _alias.definition_id
         '_diffrn_measurement.device_class'      
         '_diffrn_measurement_device'  
         '_diffrn.measurement_device_class'      
         '_diffrn_measurement.device' 
_definition.update                      2012-11-26
_description.text                       
;
     Type of goniometer device used to mount and orient the specimen.
;
_name.category_id                       diffrn_measurement
_name.object_id                         device_class
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'three-circle diffractometer'           
         'four-circle diffractometer'  
         '\k-geometry diffractometer'  
         'oscillation camera'          
         'precession camera' 

save_


save__diffrn_measurement.device_details

_definition.id                          '_diffrn_measurement.device_details'
loop_
  _alias.definition_id
         '_diffrn_measurement.device_details'    
         '_diffrn_measurement_device_details'    
         '_diffrn.measurement_device_details' 
_definition.update                      2012-11-26
_description.text                       
;
     Details of the goniometer device used in the diffraction experiment.
;
_name.category_id                       diffrn_measurement
_name.object_id                         device_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'commercial goniometer modified locally to allow for 90\% \t arc' 

save_


save__diffrn_measurement.device_make

_definition.id                          '_diffrn_measurement.device_make'
loop_
  _alias.definition_id
         '_diffrn_measurement.device_make'       
         '_diffrn_measurement_device_type'       
         '_diffrn.measurement_device_make'       
         '_diffrn_measurement.device_type' 
_definition.update                      2013-03-07
_description.text                       
;
     The make, model or name of the goniometer device used.
;
_name.category_id                       diffrn_measurement
_name.object_id                         device_make
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Supper model q'    
         'Huber model r'     
         'Enraf-Nonius model s'        
         home-made 

save_


save__diffrn_measurement.method

_definition.id                          '_diffrn_measurement.method'
loop_
  _alias.definition_id
         '_diffrn_measurement.method'  
         '_diffrn_measurement_method'  
         '_diffrn.measurement_method' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of scan method used to measure diffraction intensities.
;
_name.category_id                       diffrn_measurement
_name.object_id                         method
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'profile data from \q/2\q scans' 

save_


save__diffrn_measurement.specimen_support

_definition.id                          '_diffrn_measurement.specimen_support'
loop_
  _alias.definition_id
         '_diffrn_measurement.specimen_support'  
         '_diffrn_measurement_specimen_support'  
         '_diffrn.measurement_specimen_support' 
_definition.update                      2013-01-23
_description.text                       
;
     Mounting method for the crystal specimum during data collection.
;
_name.category_id                       diffrn_measurement
_name.object_id                         specimen_support
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'glass capillary'   
         'quartz capillary'  
         fiber     
         'metal loop' 

save_


save_DIFFRN_ORIENT

_definition.id                          DIFFRN_ORIENT
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items which specify the orientation of the crystal
     axes to the diffractometer goniometer.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_ORIENT

save_


save_DIFFRN_ORIENT_MATRIX

_definition.id                          DIFFRN_ORIENT_MATRIX
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items which specify the matrix specifying the
     orientation of the crystal axes to the diffractometer goniometer.
;
_name.category_id                       DIFFRN_ORIENT
_name.object_id                         DIFFRN_ORIENT_MATRIX

save_


save__diffrn_orient_matrix.type

_definition.id                          '_diffrn_orient_matrix.type'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.type'  
         '_diffrn_orient_matrix_type' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of orientation matrix and how it should be applied to define
     the orientation of the crystal with respect to the diffractometer axes.
;
_name.category_id                       diffrn_orient_matrix
_name.object_id                         type
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__diffrn_orient_matrix.UB_11

_definition.id                          '_diffrn_orient_matrix.UB_11'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UB_11'           
         '_diffrn_orient_matrix_UB_11'           
         '_diffrn_orient_matrix.UB[1][1]' 
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UB_11
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_orient_matrix.UB_12

_definition.id                          '_diffrn_orient_matrix.UB_12'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UB_12'           
         '_diffrn_orient_matrix_UB_12'           
         '_diffrn_orient_matrix.UB[1][2]' 
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UB_12
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_orient_matrix.UB_13

_definition.id                          '_diffrn_orient_matrix.UB_13'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UB_13'           
         '_diffrn_orient_matrix_UB_13'           
         '_diffrn_orient_matrix.UB[1][3]' 
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UB_13
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_orient_matrix.UB_21

_definition.id                          '_diffrn_orient_matrix.UB_21'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UB_21'           
         '_diffrn_orient_matrix_UB_21'           
         '_diffrn_orient_matrix.UB[2][1]' 
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UB_21
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_orient_matrix.UB_22

_definition.id                          '_diffrn_orient_matrix.UB_22'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UB_22'           
         '_diffrn_orient_matrix_UB_22'           
         '_diffrn_orient_matrix.UB[2][2]' 
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UB_22
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_orient_matrix.UB_23

_definition.id                          '_diffrn_orient_matrix.UB_23'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UB_23'           
         '_diffrn_orient_matrix_UB_23'           
         '_diffrn_orient_matrix.UB[2][3]' 
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UB_23
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_orient_matrix.UB_31

_definition.id                          '_diffrn_orient_matrix.UB_31'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UB_31'           
         '_diffrn_orient_matrix_UB_31'           
         '_diffrn_orient_matrix.UB[3][1]' 
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UB_31
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_orient_matrix.UB_32

_definition.id                          '_diffrn_orient_matrix.UB_32'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UB_32'           
         '_diffrn_orient_matrix_UB_32'           
         '_diffrn_orient_matrix.UB[3][2]' 
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UB_32
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_orient_matrix.UB_33

_definition.id                          '_diffrn_orient_matrix.UB_33'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UB_33'           
         '_diffrn_orient_matrix_UB_33'           
         '_diffrn_orient_matrix.UB[3][3]' 
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UB_33
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_orient_matrix.UBIJ

_definition.id                          '_diffrn_orient_matrix.UBIJ'
loop_
  _alias.definition_id
         '_diffrn_orient_matrix.UBIJ' 
_definition.update                      2012-11-26
_description.text                       
;
     The 3x3 matrix specifying the orientation of the crystal with
     respect to the diffractometer axes.
;
_name.category_id                       diffrn_orient_matrix
_name.object_id                         UBIJ
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  o  as  diffrn_orient_matrix
 
      _diffrn_orient_matrix.UBIJ  =   [[ o.ub_11, o.ub_12, o.ub_13 ],
                                       [ o.ub_21, o.ub_22, o.ub_23 ],
                                       [ o.ub_31, o.ub_32, o.ub_33 ]]
; 

save_


save_DIFFRN_ORIENT_REFLN

_definition.id                          DIFFRN_ORIENT_REFLN
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the reflections used to
     calculate the matrix which gives the orientation of the crystal
     axes to the diffractometer goniometer.
;
_name.category_id                       DIFFRN_ORIENT
_name.object_id                         DIFFRN_ORIENT_REFLN
_category.key_id                        '_diffrn_orient_refln.key'
_category.key_list ['_diffrn_orient_refln.index_h'  
                   '_diffrn_orient_refln.index_k'  
                   '_diffrn_orient_refln.index_l']

save_


save__diffrn_orient_refln.angle_chi

_definition.id                          '_diffrn_orient_refln.angle_chi'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.angle_chi'        
         '_diffrn_orient_refln_angle_chi' 
_name.category_id                       diffrn_orient_refln
_name.object_id                         angle_chi
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_orient_refln.angle_kappa

_definition.id                          '_diffrn_orient_refln.angle_kappa'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.angle_kappa'      
         '_diffrn_orient_refln_angle_kappa' 
_name.category_id                       diffrn_orient_refln
_name.object_id                         angle_kappa
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_orient_refln.angle_omega

_definition.id                          '_diffrn_orient_refln.angle_omega'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.angle_omega'      
         '_diffrn_orient_refln_angle_omega' 
_name.category_id                       diffrn_orient_refln
_name.object_id                         angle_omega
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_orient_refln.angle_phi

_definition.id                          '_diffrn_orient_refln.angle_phi'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.angle_phi'        
         '_diffrn_orient_refln_angle_phi' 
_name.category_id                       diffrn_orient_refln
_name.object_id                         angle_phi
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_orient_refln.angle_psi

_definition.id                          '_diffrn_orient_refln.angle_psi'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.angle_psi'        
         '_diffrn_orient_refln_angle_psi' 
_name.category_id                       diffrn_orient_refln
_name.object_id                         angle_psi
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_orient_refln.angle_theta

_definition.id                          '_diffrn_orient_refln.angle_theta'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.angle_theta'      
         '_diffrn_orient_refln_angle_theta' 
_name.category_id                       diffrn_orient_refln
_name.object_id                         angle_theta
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_orient_refln.hkl

_definition.id                          '_diffrn_orient_refln.hkl'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.hkl' 
_definition.update                      2012-11-26
_description.text                       
;
     Miller indices of a reflection used to define the orientation matrix.
;
_name.category_id                       diffrn_orient_refln
_name.object_id                         hkl
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a as diffrn_orient_refln
 
       _diffrn_orient_refln.hkl =  [a.index_h, a.index_k, a.index_l]
; 

save_


save__diffrn_orient_refln.index_h

_definition.id                          '_diffrn_orient_refln.index_h'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.index_h'          
         '_diffrn_orient_refln_index_h' 
_name.category_id                       diffrn_orient_refln
_name.object_id                         index_h
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_orient_refln.index_k

_definition.id                          '_diffrn_orient_refln.index_k'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.index_k'          
         '_diffrn_orient_refln_index_k' 
_name.category_id                       diffrn_orient_refln
_name.object_id                         index_k
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_orient_refln.index_l

_definition.id                          '_diffrn_orient_refln.index_l'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.index_l'          
         '_diffrn_orient_refln_index_l' 
_name.category_id                       diffrn_orient_refln
_name.object_id                         index_l
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_orient_refln.key

_definition.id                          '_diffrn_orient_refln.key'
loop_
  _alias.definition_id
         '_diffrn_orient_refln.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of DIFFRN_ORIENT_REFLN items
     in a looped list.
;
_name.category_id                       diffrn_orient_refln
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          '          _diffrn_orient_refln.key = _diffrn_orient_refln.hkl'

save_


save_DIFFRN_RADIATION

_definition.id                          DIFFRN_RADIATION
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items which specify the wavelength of the
     radiation used in measuring diffraction intensities. Items may be
     looped to identify and assign weights to distinct wavelength
     components from a polychromatic beam.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_RADIATION

save_


save__diffrn_radiation.collimation

_definition.id                          '_diffrn_radiation.collimation'
loop_
  _alias.definition_id
         '_diffrn_radiation.collimation'         
         '_diffrn_radiation_collimation' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of the collimation or focusing applied to the radiation.
;
_name.category_id                       diffrn_radiation
_name.object_id                         collimation
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         '0.3 mm double-pinhole'       
         '0.5 mm'  
         'focusing mirrors' 

save_


save__diffrn_radiation.filter_edge

_definition.id                          '_diffrn_radiation.filter_edge'
loop_
  _alias.definition_id
         '_diffrn_radiation.filter_edge'         
         '_diffrn_radiation_filter_edge' 
_definition.update                      2012-11-26
_description.text                       
;
     Absorption edge of the radiation filter used.
;
_name.category_id                       diffrn_radiation
_name.object_id                         filter_edge
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__diffrn_radiation.inhomogeneity

_definition.id                          '_diffrn_radiation.inhomogeneity'
loop_
  _alias.definition_id
         '_diffrn_radiation.inhomogeneity'       
         '_diffrn_radiation_inhomogeneity' 
_definition.update                      2012-11-26
_description.text                       
;
     Half-width of the incident beam perpendicular to the diffraction plane.
;
_name.category_id                       diffrn_radiation
_name.object_id                         inhomogeneity
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             millimetres

save_


save__diffrn_radiation.monochromator

_definition.id                          '_diffrn_radiation.monochromator'
loop_
  _alias.definition_id
         '_diffrn_radiation.monochromator'       
         '_diffrn_radiation_monochromator' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of the method used to obtain monochromatic radiation.
     If a monochromator crystal is used the material and the indices of
     the Bragg reflection are specified.
;
_name.category_id                       diffrn_radiation
_name.object_id                         monochromator
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Zr filter'         
         'Ge 220'  
         none      
         'equatorial mounted graphite' 

save_


save__diffrn_radiation.polarisn_norm

_definition.id                          '_diffrn_radiation.polarisn_norm'
loop_
  _alias.definition_id
         '_diffrn_radiation.polarisn_norm'       
         '_diffrn_radiation_polarisn_norm' 
_definition.update                      2012-11-26
_description.text                       
;
     The angle, as viewed from the specimen, between the perpendicular
     component of the polarisation and the diffraction plane.
;
_name.category_id                       diffrn_radiation
_name.object_id                         polarisn_norm
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      -180.0:180.0
_units.code                             degrees

save_


save__diffrn_radiation.polarisn_ratio

_definition.id                          '_diffrn_radiation.polarisn_ratio'
loop_
  _alias.definition_id
         '_diffrn_radiation.polarisn_ratio'      
         '_diffrn_radiation_polarisn_ratio' 
_definition.update                      2012-11-26
_description.text                       
;
     Polarisation ratio of the diffraction beam incident on the crystal.
     It is the ratio of the perpendicularly polarised to the parallel
     polarised component of the radiation. The perpendicular component
     forms an angle of _diffrn_radiation.polarisn_norm to the normal to
     the diffraction plane of the sample (i.e. the plane containing the
     incident and reflected beams).
;
_name.category_id                       diffrn_radiation
_name.object_id                         polarisn_ratio
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__diffrn_radiation.probe

_definition.id                          '_diffrn_radiation.probe'
loop_
  _alias.definition_id
         '_diffrn_radiation.probe'     
         '_diffrn_radiation_probe' 
_definition.update                      2012-11-26
_description.text                       
;
     Enumerated code for the nature of radiation used (i.e. name of
     subatomic particle or region of the electromagnetic spectrum).
;
_name.category_id                       diffrn_radiation
_name.object_id                         probe
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
         x-ray     
         neutron   
         electron  
         gamma 
_enumeration.default                    x-ray

save_


save__diffrn_radiation.type

_definition.id                          '_diffrn_radiation.type'
loop_
  _alias.definition_id
         '_diffrn_radiation.type'      
         '_diffrn_radiation_type' 
_definition.update                      2013-03-23
_description.text                       
;
     Details of the radiation source or energy spectrum.
;
_name.category_id                       diffrn_radiation
_name.object_id                         type
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Mo K\a'  
         'Cu K\a'  
         'Cu K\a~1~'         
         'Cu K-L~2,3~'       
         white-beam 

save_


save__diffrn_radiation.xray_symbol

_definition.id                          '_diffrn_radiation.xray_symbol'
loop_
  _alias.definition_id
         '_diffrn_radiation.xray_symbol'         
         '_diffrn_radiation_xray_symbol' 
_definition.update                      2012-11-26
_description.text                       
;
     IUPAC symbol for the X-ray wavelength for probe radiation.
;
_name.category_id                       diffrn_radiation
_name.object_id                         xray_symbol
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         K-L~3~    'K\a~1~ in older Siegbahn notation'     
         K-L~2~    'K\a~2~ in older Siegbahn notation'     
         K-M~3~    'K\b~1~ in older Siegbahn notation'     
         'K-L~2,3~'          'use where K-L~3~ and K-L~2~ are not resolved' 
_enumeration.default                    K-L~3~

save_


save_DIFFRN_RADIATION_WAVELENGTH

_definition.id                          DIFFRN_RADIATION_WAVELENGTH
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the wavelength of the
     radiation used in measuring diffraction intensities. Items may be
     looped to identify and assign weights to distinct wavelength
     components from a polychromatic beam.
;
_name.category_id                       DIFFRN_RADIATION
_name.object_id                         DIFFRN_RADIATION_WAVELENGTH
_category.key_id                        '_diffrn_radiation_wavelength.key'
_category.key_list ['_diffrn_radiation_wavelength.id']

save_


save__diffrn_radiation_wavelength.details

_definition.id                          '_diffrn_radiation_wavelength.details'
loop_
  _alias.definition_id
         '_diffrn_radiation_wavelength.details'  
         '_diffrn_radiation_wavelength_details'  
         '_diffrn_radiation.wavelength_details' 
_definition.update                      2012-11-26
_description.text                       
;
     Information about the determination of the radiation
     diffrn_radiation_wavelength that is not conveyed completely by an
     enumerated value of _diffrn_radiation_wavelength.determination.
;
_name.category_id                       diffrn_radiation_wavelength
_name.object_id                         details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__diffrn_radiation_wavelength.determination

_definition.id                          '_diffrn_radiation_wavelength.determination'
loop_
  _alias.definition_id
         '_diffrn_radiation_wavelength.determination'      
         '_diffrn_radiation_wavelength_determination'      
         '_diffrn_radiation.wavelength_determination' 
_definition.update                      2012-11-26
_description.text                       
;
     Information about the determination of the radiation
     wavelength that is not conveyed completely by an
     enumerated value of _diffrn_radiation_wavelength.determination.
;
_name.category_id                       diffrn_radiation_wavelength
_name.object_id                         determination
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         fundamental         'Fundamental property of matter e.g. MoK\alpha'   
         estimated           'Estimated  e.g. from monochromator angle or time of flight'         
         refined   'Refined using a standard crystal with known cell parameters'
_enumeration.default                    fundamental

save_


save__diffrn_radiation_wavelength.id

_definition.id                          '_diffrn_radiation_wavelength.id'
loop_
  _alias.definition_id
         '_diffrn_radiation_wavelength.id'       
         '_diffrn_radiation_wavelength_id'       
         '_diffrn_radiation.wavelength_id' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying a radiation used in the diffraction measurements.
     This is linked to _diffrn_refln.wavelength_id and _refln.wavelength_id
;
_name.category_id                       diffrn_radiation_wavelength
_name.object_id                         id
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         x2 

save_


save__diffrn_radiation_wavelength.key

_definition.id                          '_diffrn_radiation_wavelength.key'
loop_
  _alias.definition_id
         '_diffrn_radiation_wavelength.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of DIFFRN_RADIATION_WAVELENGTH items
     in a looped list.
;
_name.category_id                       diffrn_radiation_wavelength
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '     _diffrn_radiation_wavelength.key = _diffrn_radiation_wavelength.id'

save_


save__diffrn_radiation_wavelength.value

_definition.id                          '_diffrn_radiation_wavelength.value'
loop_
  _alias.definition_id
         '_diffrn_radiation_wavelength.value'    
         '_diffrn_radiation_wavelength'          
         '_diffrn_radiation_wavelength.wavelength' 
_definition.update                      2012-11-26
_description.text                       
;
     Wavelength of radiation used in diffraction measurements.
;
_name.category_id                       diffrn_radiation_wavelength
_name.object_id                         value
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__diffrn_radiation_wavelength.wt

_definition.id                          '_diffrn_radiation_wavelength.wt'
loop_
  _alias.definition_id
         '_diffrn_radiation_wavelength.wt'       
         '_diffrn_radiation_wavelength_wt' 
_definition.update                      2012-11-26
_description.text                       
;
     Relative intensity of a radiation used in the diffraction measurements.
;
_name.category_id                       diffrn_radiation_wavelength
_name.object_id                         wt
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_enumeration.default                    1.0
_units.code                             none

save_


save_DIFFRN_REFLN

_definition.id                          DIFFRN_REFLN
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the reflection measurements,
     prior to data reduction and merging.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_REFLN
_category.key_id                        '_diffrn_refln.key'
_category.key_list ['_diffrn_refln.index_h'  '_diffrn_refln.index_k'  
                   '_diffrn_refln.index_l']

save_


save__diffrn_refln.angle_chi

_definition.id                          '_diffrn_refln.angle_chi'
loop_
  _alias.definition_id
         '_diffrn_refln.angle_chi'     
         '_diffrn_refln_angle_chi' 
_name.category_id                       diffrn_refln
_name.object_id                         angle_chi
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     Diffractometer angle at which the intensity is measured. This was 
     calculated from the specified  orientation matrix and the original 
     measured cell dimensions before any subsequent transformations.
;
_enumeration.range                      -180.:180.
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_refln.angle_kappa

_definition.id                          '_diffrn_refln.angle_kappa'
loop_
  _alias.definition_id
         '_diffrn_refln.angle_kappa'   
         '_diffrn_refln_angle_kappa' 
_name.category_id                       diffrn_refln
_name.object_id                         angle_kappa
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     Diffractometer angle at which the intensity is measured. This was 
     calculated from the specified  orientation matrix and the original 
     measured cell dimensions before any subsequent transformations.
;
_enumeration.range                      -180.:180.
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_refln.angle_omega

_definition.id                          '_diffrn_refln.angle_omega'
loop_
  _alias.definition_id
         '_diffrn_refln.angle_omega'   
         '_diffrn_refln_angle_omega' 
_name.category_id                       diffrn_refln
_name.object_id                         angle_omega
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     Diffractometer angle at which the intensity is measured. This was 
     calculated from the specified  orientation matrix and the original 
     measured cell dimensions before any subsequent transformations.
;
_enumeration.range                      -180.:180.
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_refln.angle_phi

_definition.id                          '_diffrn_refln.angle_phi'
loop_
  _alias.definition_id
         '_diffrn_refln.angle_phi'     
         '_diffrn_refln_angle_phi' 
_name.category_id                       diffrn_refln
_name.object_id                         angle_phi
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     Diffractometer angle at which the intensity is measured. This was 
     calculated from the specified  orientation matrix and the original 
     measured cell dimensions before any subsequent transformations.
;
_enumeration.range                      -180.:180.
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_refln.angle_psi

_definition.id                          '_diffrn_refln.angle_psi'
loop_
  _alias.definition_id
         '_diffrn_refln.angle_psi'     
         '_diffrn_refln_angle_psi' 
_name.category_id                       diffrn_refln
_name.object_id                         angle_psi
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     Diffractometer angle at which the intensity is measured. This was 
     calculated from the specified  orientation matrix and the original 
     measured cell dimensions before any subsequent transformations.
;
_enumeration.range                      -180.:180.
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_refln.angle_theta

_definition.id                          '_diffrn_refln.angle_theta'
loop_
  _alias.definition_id
         '_diffrn_refln.angle_theta'   
         '_diffrn_refln_angle_theta' 
_name.category_id                       diffrn_refln
_name.object_id                         angle_theta
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     Diffractometer angle at which the intensity is measured. This was 
     calculated from the specified  orientation matrix and the original 
     measured cell dimensions before any subsequent transformations.
;
_enumeration.range                      -180.:180.
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__diffrn_refln.attenuator_code

_definition.id                          '_diffrn_refln.attenuator_code'
loop_
  _alias.definition_id
         '_diffrn_refln.attenuator_code'         
         '_diffrn_refln_attenuator_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying any attenuator setting for this reflection.
;
_name.category_id                       diffrn_refln
_name.object_id                         attenuator_code
_name.linked_item_id                    '_diffrn_attenuator.code'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__diffrn_refln.class_code

_definition.id                          '_diffrn_refln.class_code'
loop_
  _alias.definition_id
         '_diffrn_refln.class_code'    
         '_diffrn_refln_class_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code for reflection class, if assigned. e.g. modulated structures
;
_name.category_id                       diffrn_refln
_name.object_id                         class_code
_name.linked_item_id                    '_diffrn_reflns_class.code'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__diffrn_refln.counts_bg_1

_definition.id                          '_diffrn_refln.counts_bg_1'
loop_
  _alias.definition_id
         '_diffrn_refln.counts_bg_1'   
         '_diffrn_refln_counts_bg_1' 
_name.category_id                       diffrn_refln
_name.object_id                         counts_bg_1
_type.contents                          Count
_type.purpose                           Measurand
_description.text                       
;
     The set of data items which specify the diffractometer counts.
     Background counts before the peak, background after the peak,
     net counts after background removed, counts for peak scan or position,
     and the total counts (background plus peak).
;
_enumeration.range                      0:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-10-16
_units.code                             none

save_


save__diffrn_refln.counts_bg_2

_definition.id                          '_diffrn_refln.counts_bg_2'
loop_
  _alias.definition_id
         '_diffrn_refln.counts_bg_2'   
         '_diffrn_refln_counts_bg_2' 
_name.category_id                       diffrn_refln
_name.object_id                         counts_bg_2
_type.contents                          Count
_type.purpose                           Measurand
_description.text                       
;
     The set of data items which specify the diffractometer counts.
     Background counts before the peak, background after the peak,
     net counts after background removed, counts for peak scan or position,
     and the total counts (background plus peak).
;
_enumeration.range                      0:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-10-16
_units.code                             none

save_


save__diffrn_refln.counts_net

_definition.id                          '_diffrn_refln.counts_net'
loop_
  _alias.definition_id
         '_diffrn_refln.counts_net'    
         '_diffrn_refln_counts_net' 
_name.category_id                       diffrn_refln
_name.object_id                         counts_net
_type.contents                          Count
_type.purpose                           Measurand
_description.text                       
;
     The set of data items which specify the diffractometer counts.
     Background counts before the peak, background after the peak,
     net counts after background removed, counts for peak scan or position,
     and the total counts (background plus peak).
;
_enumeration.range                      0:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-10-16
_units.code                             none

save_


save__diffrn_refln.counts_peak

_definition.id                          '_diffrn_refln.counts_peak'
loop_
  _alias.definition_id
         '_diffrn_refln.counts_peak'   
         '_diffrn_refln_counts_peak' 
_name.category_id                       diffrn_refln
_name.object_id                         counts_peak
_type.contents                          Count
_type.purpose                           Measurand
_description.text                       
;
     The set of data items which specify the diffractometer counts.
     Background counts before the peak, background after the peak,
     net counts after background removed, counts for peak scan or position,
     and the total counts (background plus peak).
;
_enumeration.range                      0:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-10-16
_units.code                             none

save_


save__diffrn_refln.counts_total

_definition.id                          '_diffrn_refln.counts_total'
loop_
  _alias.definition_id
         '_diffrn_refln.counts_total'  
         '_diffrn_refln_counts_total' 
_name.category_id                       diffrn_refln
_name.object_id                         counts_total
_type.contents                          Count
_type.purpose                           Measurand
_description.text                       
;
     The set of data items which specify the diffractometer counts.
     Background counts before the peak, background after the peak,
     net counts after background removed, counts for peak scan or position,
     and the total counts (background plus peak).
;
_enumeration.range                      0:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-10-16
_units.code                             none

save_


save__diffrn_refln.crystal_id

_definition.id                          '_diffrn_refln.crystal_id'
loop_
  _alias.definition_id
         '_diffrn_refln.crystal_id'    
         '_diffrn_refln_crystal_id' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying each crystal if multiple crystals are used.
;
_name.category_id                       diffrn_refln
_name.object_id                         crystal_id
_name.linked_item_id                    '_exptl_crystal.id'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__diffrn_refln.detect_slit_horiz

_definition.id                          '_diffrn_refln.detect_slit_horiz'
loop_
  _alias.definition_id
         '_diffrn_refln.detect_slit_horiz'       
         '_diffrn_refln_detect_slit_horiz' 
_definition.update                      2012-11-26
_description.text                       
;
     Total slit aperture angle in the diffraction plane.
;
_name.category_id                       diffrn_refln
_name.object_id                         detect_slit_horiz
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:90.0
_units.code                             degrees

save_


save__diffrn_refln.detect_slit_vert

_definition.id                          '_diffrn_refln.detect_slit_vert'
loop_
  _alias.definition_id
         '_diffrn_refln.detect_slit_vert'        
         '_diffrn_refln_detect_slit_vert' 
_definition.update                      2012-11-26
_description.text                       
;
     Total slit aperture angle perpendicular to the diffraction plane.
;
_name.category_id                       diffrn_refln
_name.object_id                         detect_slit_vert
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:90.0
_units.code                             degrees

save_


save__diffrn_refln.elapsed_time

_definition.id                          '_diffrn_refln.elapsed_time'
loop_
  _alias.definition_id
         '_diffrn_refln.elapsed_time'  
         '_diffrn_refln_elapsed_time' 
_definition.update                      2012-11-26
_description.text                       
;
     Elapsed time from the start to the end of the intensity measurement.
;
_name.category_id                       diffrn_refln
_name.object_id                         elapsed_time
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             minutes

save_


save__diffrn_refln.hkl

_definition.id                          '_diffrn_refln.hkl'
loop_
  _alias.definition_id
         '_diffrn_refln.hkl' 
_definition.update                      2012-11-26
_description.text                       
;
     Miller indices of a measured reflection. These need not match the
     _refln.hkl values if a transformation of the original measured
     cell has taken place.
;
_name.category_id                       diffrn_refln
_name.object_id                         hkl
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a as diffrn_refln
 
           _diffrn_refln.hkl =   [a.index_h, a.index_h, a.index_l]
; 

save_


save__diffrn_refln.index_h

_definition.id                          '_diffrn_refln.index_h'
loop_
  _alias.definition_id
         '_diffrn_refln.index_h'       
         '_diffrn_refln_index_h' 
_name.category_id                       diffrn_refln
_name.object_id                         index_h
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_refln.index_k

_definition.id                          '_diffrn_refln.index_k'
loop_
  _alias.definition_id
         '_diffrn_refln.index_k'       
         '_diffrn_refln_index_k' 
_name.category_id                       diffrn_refln
_name.object_id                         index_k
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_refln.index_l

_definition.id                          '_diffrn_refln.index_l'
loop_
  _alias.definition_id
         '_diffrn_refln.index_l'       
         '_diffrn_refln_index_l' 
_name.category_id                       diffrn_refln
_name.object_id                         index_l
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_refln.intensity_net

_definition.id                          '_diffrn_refln.intensity_net'
loop_
  _alias.definition_id
         '_diffrn_refln.intensity_net'           
         '_diffrn_refln_intensity_net' 
_definition.update                      2012-11-26
_description.text                       
;
     Net intensity calculated from the diffraction counts after the
     attenuator and standard scales have been applied.
;
_name.category_id                       diffrn_refln
_name.object_id                         intensity_net
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0:
_units.code                             none

save_


save__diffrn_refln.intensity_net_su

_definition.id                          '_diffrn_refln.intensity_net_su'
loop_
  _alias.definition_id
         '_diffrn_refln.intensity_net_su'        
         '_diffrn_refln_intensity_u'   
         '_diffrn_refln_intensity_sigma'         
         '_diffrn_refln.intensity_sigma'         
         '_diffrn_refln.intensity_u' 
_definition.update                      2012-12-13
_description.text                       
;
     Standard uncertainty of the net intensity calculated from the
     diffraction counts after the attenuator and standard scales
     have been applied.
;
_name.category_id                       diffrn_refln
_name.object_id                         intensity_net_su
_name.linked_item_id                    '_diffrn_refln.intensity_net'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0:
_units.code                             none

save_


save__diffrn_refln.key

_definition.id                          '_diffrn_refln.key'
loop_
  _alias.definition_id
         '_diffrn_refln.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of DIFFRN_REFLN items
     in a looped list.
;
_name.category_id                       diffrn_refln
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          '           _diffrn_refln.key = _diffrn_refln.hkl'

save_


save__diffrn_refln.scale_group_code

_definition.id                          '_diffrn_refln.scale_group_code'
loop_
  _alias.definition_id
         '_diffrn_refln.scale_group_code'        
         '_diffrn_refln_scale_group_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying the scale applying to this reflection.
;
_name.category_id                       diffrn_refln
_name.object_id                         scale_group_code
_name.linked_item_id                    '_diffrn_scale_group.code'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__diffrn_refln.scan_mode

_definition.id                          '_diffrn_refln.scan_mode'
loop_
  _alias.definition_id
         '_diffrn_refln.scan_mode'     
         '_diffrn_refln_scan_mode' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying the mode of scanning with a diffractometer.
     See also  _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.
;
_name.category_id                       diffrn_refln
_name.object_id                         scan_mode
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         om        'omega scan'        
         ot        'omega/2theta scan'           
         q         'Q-scans (arbitrary reciprocal directions)' 
_enumeration.default                    ot

save_


save__diffrn_refln.scan_mode_backgd

_definition.id                          '_diffrn_refln.scan_mode_backgd'
loop_
  _alias.definition_id
         '_diffrn_refln.scan_mode_backgd'        
         '_diffrn_refln_scan_mode_backgd' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying mode of scanning to measure the background intensity.
;
_name.category_id                       diffrn_refln
_name.object_id                         scan_mode_backgd
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         st        'stationary counter background'         
         mo        'moving counter background' 
_enumeration.default                    st

save_


save__diffrn_refln.scan_rate

_definition.id                          '_diffrn_refln.scan_rate'
loop_
  _alias.definition_id
         '_diffrn_refln.scan_rate'     
         '_diffrn_refln_scan_rate' 
_definition.update                      2013-03-07
_description.text                       
;
     Angular rate of scanning a reflection to measure the intensity.
;
_name.category_id                       diffrn_refln
_name.object_id                         scan_rate
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             degree_per_minute

save_


save__diffrn_refln.scan_time_backgd

_definition.id                          '_diffrn_refln.scan_time_backgd'
loop_
  _alias.definition_id
         '_diffrn_refln.scan_time_backgd'        
         '_diffrn_refln_scan_time_backgd' 
_definition.update                      2012-11-26
_description.text                       
;
     Time spent measuring background counts.
;
_name.category_id                       diffrn_refln
_name.object_id                         scan_time_backgd
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             seconds

save_


save__diffrn_refln.scan_width

_definition.id                          '_diffrn_refln.scan_width'
loop_
  _alias.definition_id
         '_diffrn_refln.scan_width'    
         '_diffrn_refln_scan_width' 
_definition.update                      2012-11-26
_description.text                       
;
     Angular scan width when measuring the peak intensity.
;
_name.category_id                       diffrn_refln
_name.object_id                         scan_width
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:90.0
_units.code                             degrees

save_


save__diffrn_refln.sin_theta_over_lambda

_definition.id                          '_diffrn_refln.sin_theta_over_lambda'
loop_
  _alias.definition_id
         '_diffrn_refln.sin_theta_over_lambda'   
         '_diffrn_refln_sint/lambda'   
         '_diffrn_refln_sint_over_lambda'        
         '_diffrn_refln.sint_over_lambda' 
_definition.update                      2012-11-26
_description.text                       
;
     (sin theta)/lambda value for this reflection.
;
_name.category_id                       diffrn_refln
_name.object_id                         sin_theta_over_lambda
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             reciprocal_angstroms

save_


save__diffrn_refln.standard_code

_definition.id                          '_diffrn_refln.standard_code'
loop_
  _alias.definition_id
         '_diffrn_refln.standard_code'           
         '_diffrn_refln_standard_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying reflections measured repeated as standard intensity.
     Must match a _diffrn_standard_refln.code values OR set to '.' if
     it was not used as a intensity standard.
;
_name.category_id                       diffrn_refln
_name.object_id                         standard_code
_name.linked_item_id                    '_diffrn_standard_refln.code'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__diffrn_refln.wavelength

_definition.id                          '_diffrn_refln.wavelength'
loop_
  _alias.definition_id
         '_diffrn_refln.wavelength'    
         '_diffrn_refln_wavelength' 
_definition.update                      2012-11-26
_description.text                       
;
     Mean wavelength of radiation used to measure this intensity.
;
_name.category_id                       diffrn_refln
_name.object_id                         wavelength
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__diffrn_refln.wavelength_id

_definition.id                          '_diffrn_refln.wavelength_id'
loop_
  _alias.definition_id
         '_diffrn_refln.wavelength_id'           
         '_diffrn_refln_wavelength_id' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying the wavelength in the diffrn_radiation_wavelength list.
;
_name.category_id                       diffrn_refln
_name.object_id                         wavelength_id
_name.linked_item_id                    '_diffrn_radiation_wavelength.id'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save_DIFFRN_REFLNS

_definition.id                          DIFFRN_REFLNS
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items which specify the overall reflection
     measurement information.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_REFLNS

save_


save__diffrn_reflns.av_R_equivalents

_definition.id                          '_diffrn_reflns.av_R_equivalents'
loop_
  _alias.definition_id
         '_diffrn_reflns.av_R_equivalents'       
         '_diffrn_reflns_av_R_equivalents' 
_definition.update                      2012-11-26
_description.text                       
;
     The residual [sum av|del(I)| / sum |av(I)|] for symmetry-equivalent
     reflections used to calculate the average intensity av(I). The
     av|del(I)| term is the average absolute difference between av(I) and
     the individual symmetry-equivalent intensities.
;
_name.category_id                       diffrn_reflns
_name.object_id                         av_R_equivalents
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__diffrn_reflns.av_sunetI_over_netI

_definition.id                          '_diffrn_reflns.av_sunetI_over_netI'
loop_
  _alias.definition_id
         '_diffrn_reflns.av_sunetI_over_netI'    
         '_diffrn_reflns_av_sigmaI_over_netI'    
         '_diffrn_reflns_av_sigmaI/netI'         
         '_diffrn_reflns.av_unetI/netI'          
         '_diffrn_reflns_av_unetI/netI'          
         '_diffrn_reflns.av_sigmaI_over_netI' 
_definition.update                      2012-11-26
_description.text                       
;
     Recorded [sum |su(netI)| / sum |netI|] for all measured reflections.
;
_name.category_id                       diffrn_reflns
_name.object_id                         av_sunetI_over_netI
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__diffrn_reflns.Laue_measured_fraction_full

_definition.id                          '_diffrn_reflns.Laue_measured_fraction_full'
loop_
  _alias.definition_id
         '_diffrn_reflns.Laue_measured_fraction_full'      
         '_diffrn_reflns_Laue_measured_fraction_full' 
_definition.update                      2013-01-20
_description.text                       
;
     Fraction of Laue_group unique reflections (symmetry-independent in
     the Laue group) measured out to the resolution given in
     _diffrn_reflns.resolution_full or _diffrn_reflns.theta_full.
     The Laue group always contains a centre of symmetry so that
     the reflection h,k,l is always equivalent to the reflection
     -h,-k,-l even in space groups without a centre of symmetry.
     This number should not be less than 0.95, since it represents
     the fraction of reflections measured in the part of the
     diffraction pattern that is essentially complete.
;
_name.category_id                       diffrn_reflns
_name.object_id                         Laue_measured_fraction_full
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.95:1.0
_units.code                             none

save_


save__diffrn_reflns.Laue_measured_fraction_max

_definition.id                          '_diffrn_reflns.Laue_measured_fraction_max'
loop_
  _alias.definition_id
         '_diffrn_reflns.Laue_measured_fraction_max'       
         '_diffrn_reflns_Laue_measured_fraction_max' 
_definition.update                      2013-01-20
_description.text                       
;
     Fraction of Laue-group unique reflections (symmetry-independent in
     the Laue group) measured out to the resolution given in
     _diffrn_reflns.resolution_max or _diffrn_reflns.theta_max.
     The Laue group always contains a centre of symmetry so that the
     reflection h,k,l is always equivalent to the reflection -h,-k,-l
     even in space groups without a centre of symmetry.
;
_name.category_id                       diffrn_reflns
_name.object_id                         Laue_measured_fraction_max
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__diffrn_reflns.limit_h_max

_definition.id                          '_diffrn_reflns.limit_h_max'
loop_
  _alias.definition_id
         '_diffrn_reflns.limit_h_max'  
         '_diffrn_reflns_limit_h_max' 
_name.category_id                       diffrn_reflns
_name.object_id                         limit_h_max
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_reflns.limit_h_min

_definition.id                          '_diffrn_reflns.limit_h_min'
loop_
  _alias.definition_id
         '_diffrn_reflns.limit_h_min'  
         '_diffrn_reflns_limit_h_min' 
_name.category_id                       diffrn_reflns
_name.object_id                         limit_h_min
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_reflns.limit_k_max

_definition.id                          '_diffrn_reflns.limit_k_max'
loop_
  _alias.definition_id
         '_diffrn_reflns.limit_k_max'  
         '_diffrn_reflns_limit_k_max' 
_name.category_id                       diffrn_reflns
_name.object_id                         limit_k_max
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_reflns.limit_k_min

_definition.id                          '_diffrn_reflns.limit_k_min'
loop_
  _alias.definition_id
         '_diffrn_reflns.limit_k_min'  
         '_diffrn_reflns_limit_k_min' 
_name.category_id                       diffrn_reflns
_name.object_id                         limit_k_min
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_reflns.limit_l_max

_definition.id                          '_diffrn_reflns.limit_l_max'
loop_
  _alias.definition_id
         '_diffrn_reflns.limit_l_max'  
         '_diffrn_reflns_limit_l_max' 
_name.category_id                       diffrn_reflns
_name.object_id                         limit_l_max
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_reflns.limit_l_min

_definition.id                          '_diffrn_reflns.limit_l_min'
loop_
  _alias.definition_id
         '_diffrn_reflns.limit_l_min'  
         '_diffrn_reflns_limit_l_min' 
_name.category_id                       diffrn_reflns
_name.object_id                         limit_l_min
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_reflns.limit_max

_definition.id                          '_diffrn_reflns.limit_max'
loop_
  _alias.definition_id
         '_diffrn_reflns.limit_max' 
_definition.update                      2013-01-15
_description.text                       
;
     Maximum Miller indices of measured diffraction reflections.
;
_name.category_id                       diffrn_reflns
_name.object_id                         limit_max
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With t as diffrn_reflns
 
     _diffrn_reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max]
; 

save_


save__diffrn_reflns.limit_min

_definition.id                          '_diffrn_reflns.limit_min'
loop_
  _alias.definition_id
         '_diffrn_reflns.limit_min' 
_definition.update                      2013-01-15
_description.text                       
;
     Minimum Miller indices of meas.ued diffraction reflections.
;
_name.category_id                       diffrn_reflns
_name.object_id                         limit_min
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With t as diffrn_reflns
 
     _diffrn_reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min]
; 

save_


save__diffrn_reflns.number

_definition.id                          '_diffrn_reflns.number'
loop_
  _alias.definition_id
         '_diffrn_reflns.number'       
         '_diffrn_reflns_number' 
_definition.update                      2012-11-26
_description.text                       
;
     Total number of measured intensities, excluding reflections that are
     classed as systematically absent arising from translational symmetry
     in the crystal unit cell.
;
_name.category_id                       diffrn_reflns
_name.object_id                         number
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__diffrn_reflns.point_measured_fraction_full

_definition.id                          '_diffrn_reflns.point_measured_fraction_full'
loop_
  _alias.definition_id
         '_diffrn_reflns.point_measured_fraction_full'     
         "ffrn_reflns_point_group_measured_fraction_full'" 
_definition.update                      2013-01-20
_description.text                       
;
     Fraction of crystal point-group unique reflections (i.e.
     symmetry-independent in the crystal point group) measured
     out to the resolution given in _diffrn_reflns.resolution_full
     or _diffrn_reflns.theta_full. For space groups that do not
     contain a centre of symmetry the reflections h,k,l and
     -h,-k,-l are independent. This number should not be less
     than 0.95, since it represents the fraction of reflections
     measured in the part of the diffraction pattern that is
     essentially complete.
;
_name.category_id                       diffrn_reflns
_name.object_id                         point_measured_fraction_full
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.95:1.0
_units.code                             none

save_


save__diffrn_reflns.point_measured_fraction_max

_definition.id                          '_diffrn_reflns.point_measured_fraction_max'
loop_
  _alias.definition_id
         '_diffrn_reflns.point_measured_fraction_max'      
         "ffrn_reflns_point_group_measured_fraction_max'" 
_definition.update                      2013-01-20
_description.text                       
;
     Fraction of crystal point-group unique reflections (i.e.
     symmetry-independent in the crystal point group) measured
     out to the resolution given in _diffrn_reflns.resolution_max
     or _diffrn_reflns.theta_max. For space groups that do not
     contain a centre of symmetry the reflections h,k,l and
     -h,-k,-l are independent.
;
_name.category_id                       diffrn_reflns
_name.object_id                         point_measured_fraction_max
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.95:1.0
_units.code                             none

save_


save__diffrn_reflns.reduction_process

_definition.id                          '_diffrn_reflns.reduction_process'
loop_
  _alias.definition_id
         '_diffrn_reflns.reduction_process'      
         '_diffrn_reflns_reduction_process' 
_definition.update                      2012-11-26
_description.text                       
;
     How intensities were reduced to structure-factor magnitudes.
;
_name.category_id                       diffrn_reflns
_name.object_id                         reduction_process
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'data averaged using Fisher test' 

save_


save__diffrn_reflns.resolution_full

_definition.id                          '_diffrn_reflns.resolution_full'
loop_
  _alias.definition_id
         '_diffrn_reflns.resolution_full'        
         '_diffrn_reflns_resolution_full' 
_definition.update                      2012-11-26
_description.text                       
;
     The resolution at which the measured reflection count is close
     to complete. The fraction of unique reflections measured out
     to this angle is given by _diffrn.measured_fraction_theta_full.
;
_name.category_id                       diffrn_reflns
_name.object_id                         resolution_full
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             reciprocal_angstroms

save_


save__diffrn_reflns.resolution_max

_definition.id                          '_diffrn_reflns.resolution_max'
loop_
  _alias.definition_id
         '_diffrn_reflns.resolution_max'         
         '_diffrn_reflns_resolution_max' 
_definition.update                      2013-02-22
_description.text                       
;
     Maximum resolution of the measured diffraction pattern.
     The fraction of unique reflections measured out to this angle
     is given by _diffrn.measured_fraction_theta_max.
;
_name.category_id                       diffrn_reflns
_name.object_id                         resolution_max
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             reciprocal_angstroms

save_


save__diffrn_reflns.theta_full

_definition.id                          '_diffrn_reflns.theta_full'
loop_
  _alias.definition_id
         '_diffrn_reflns.theta_full'   
         '_diffrn_reflns_theta_full' 
_definition.update                      2012-11-26
_description.text                       
;
     Theta angle at which the count of measured reflections is almost
     complete.  The fraction of unique reflections measured out to
     this angle is given by _diffrn.measured_fraction_theta_full.
;
_name.category_id                       diffrn_reflns
_name.object_id                         theta_full
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:90.0
_units.code                             degrees

save_


save__diffrn_reflns.theta_max

_definition.id                          '_diffrn_reflns.theta_max'
loop_
  _alias.definition_id
         '_diffrn_reflns.theta_max'    
         '_diffrn_reflns_theta_max' 
_definition.update                      2012-11-26
_description.text                       
;
     Maximum theta angle of the measured reflections.
;
_name.category_id                       diffrn_reflns
_name.object_id                         theta_max
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:90.0
_units.code                             degrees

save_


save__diffrn_reflns.theta_min

_definition.id                          '_diffrn_reflns.theta_min'
loop_
  _alias.definition_id
         '_diffrn_reflns.theta_min'    
         '_diffrn_reflns_theta_min' 
_definition.update                      2012-11-26
_description.text                       
;
     Minimum theta angle of the measured reflections.
;
_name.category_id                       diffrn_reflns
_name.object_id                         theta_min
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:90.0
_units.code                             degrees

save_


save_DIFFRN_REFLNS_CLASS

_definition.id                          DIFFRN_REFLNS_CLASS
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify different classes of
     reflections in the raw measured diffraction data.
 
;
_name.category_id                       DIFFRN_REFLNS
_name.object_id                         DIFFRN_REFLNS_CLASS
_category.key_id                        '_diffrn_reflns_class.key'
_category.key_list ['_diffrn_reflns_class.code']

save_


save__diffrn_reflns_class.av_R_eq

_definition.id                          '_diffrn_reflns_class.av_R_eq'
loop_
  _alias.definition_id
         '_diffrn_reflns_class.av_R_eq'          
         '_diffrn_reflns_class_av_R_eq' 
_definition.update                      2012-11-26
_description.text                       
;
     Residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent
     reflections used to calculate the average intensity av(I).
     The av|del(I)| term is the average absolute difference
     between av(I) and the individual intensities.
;
_name.category_id                       diffrn_reflns_class
_name.object_id                         av_R_eq
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__diffrn_reflns_class.av_suI_over_I

_definition.id                          '_diffrn_reflns_class.av_suI_over_I'
loop_
  _alias.definition_id
         '_diffrn_reflns_class.av_suI_over_I'    
         '_diffrn_reflns_class_av_uI_over_I'     
         '_diffrn_reflns_class.av_uI/I'          
         '_diffrn_reflns_class_av_uI/I'          
         '_diffrn_reflns_class.av_sgI/I'         
         '_diffrn_reflns_class_av_sgI/I' 
_definition.update                      2014-07-22
_description.text                       
;
     Recorded [sum|su(net I)|/sum|net I|] in a reflection class.
;
_name.category_id                       diffrn_reflns_class
_name.object_id                         av_suI_over_I
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__diffrn_reflns_class.code

_definition.id                          '_diffrn_reflns_class.code'
loop_
  _alias.definition_id
         '_diffrn_reflns_class.code'   
         '_diffrn_reflns_class_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying a reflection class.
;
_name.category_id                       diffrn_reflns_class
_name.object_id                         code
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         m2 

save_


save__diffrn_reflns_class.d_res_high

_definition.id                          '_diffrn_reflns_class.d_res_high'
loop_
  _alias.definition_id
         '_diffrn_reflns_class.d_res_high'       
         '_diffrn_reflns_class_d_res_high' 
_definition.update                      2012-11-26
_description.text                       
;
     Highest resolution in reflection class i.e. smallest d value in class.
;
_name.category_id                       diffrn_reflns_class
_name.object_id                         d_res_high
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__diffrn_reflns_class.d_res_low

_definition.id                          '_diffrn_reflns_class.d_res_low'
loop_
  _alias.definition_id
         '_diffrn_reflns_class.d_res_low'        
         '_diffrn_reflns_class_d_res_low' 
_definition.update                      2012-11-26
_description.text                       
;
     Lowest resolution in reflection class i.e. largest d value in class.
;
_name.category_id                       diffrn_reflns_class
_name.object_id                         d_res_low
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__diffrn_reflns_class.description

_definition.id                          '_diffrn_reflns_class.description'
loop_
  _alias.definition_id
         '_diffrn_reflns_class.description'      
         '_diffrn_reflns_class_description' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of a reflection class.
;
_name.category_id                       diffrn_reflns_class
_name.object_id                         description
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'm=1 first order satellites' 

save_


save__diffrn_reflns_class.key

_definition.id                          '_diffrn_reflns_class.key'
loop_
  _alias.definition_id
         '_diffrn_reflns_class.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of DIFFRN_REFLNS_CLASS items
     in a looped list.
;
_name.category_id                       diffrn_reflns_class
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '           _diffrn_reflns_class.key = _diffrn_reflns_class.code'

save_


save__diffrn_reflns_class.number

_definition.id                          '_diffrn_reflns_class.number'
loop_
  _alias.definition_id
         '_diffrn_reflns_class.number'           
         '_diffrn_reflns_class_number' 
_definition.update                      2012-11-26
_description.text                       
;
     Number of measured intensities for a reflection class, excluding
     the systematic absences arising from centring translations.
;
_name.category_id                       diffrn_reflns_class
_name.object_id                         number
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save_DIFFRN_REFLNS_TRANSF_MATRIX

_definition.id                          DIFFRN_REFLNS_TRANSF_MATRIX
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
                                 |11 12 13|
            (h k l) diffraction  |21 22 23|  =  (h' k' l')
                                 |31 32 33|
;
_name.category_id                       DIFFRN_REFLNS
_name.object_id                         DIFFRN_REFLNS_TRANSF_MATRIX

save_


save__diffrn_reflns_transf_matrix.11

_definition.id                          '_diffrn_reflns_transf_matrix.11'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.11'       
         '_diffrn_reflns_transf_matrix_11'       
         '_diffrn_reflns.transf_matrix[1][1]' 
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         11
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_reflns_transf_matrix.12

_definition.id                          '_diffrn_reflns_transf_matrix.12'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.12'       
         '_diffrn_reflns_transf_matrix_12'       
         '_diffrn_reflns.transf_matrix[1][2]' 
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         12
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_reflns_transf_matrix.13

_definition.id                          '_diffrn_reflns_transf_matrix.13'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.13'       
         '_diffrn_reflns_transf_matrix_13'       
         '_diffrn_reflns.transf_matrix[1][3]' 
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         13
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_reflns_transf_matrix.21

_definition.id                          '_diffrn_reflns_transf_matrix.21'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.21'       
         '_diffrn_reflns_transf_matrix_21'       
         '_diffrn_reflns.transf_matrix[2][1]' 
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         21
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_reflns_transf_matrix.22

_definition.id                          '_diffrn_reflns_transf_matrix.22'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.22'       
         '_diffrn_reflns_transf_matrix_22'       
         '_diffrn_reflns.transf_matrix[2][2]' 
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         22
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_reflns_transf_matrix.23

_definition.id                          '_diffrn_reflns_transf_matrix.23'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.23'       
         '_diffrn_reflns_transf_matrix_23'       
         '_diffrn_reflns.transf_matrix[2][3]' 
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         23
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_reflns_transf_matrix.31

_definition.id                          '_diffrn_reflns_transf_matrix.31'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.31'       
         '_diffrn_reflns_transf_matrix_31'       
         '_diffrn_reflns.transf_matrix[3][1]' 
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         31
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_reflns_transf_matrix.32

_definition.id                          '_diffrn_reflns_transf_matrix.32'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.32'       
         '_diffrn_reflns_transf_matrix_32'       
         '_diffrn_reflns.transf_matrix[3][2]' 
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         32
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_reflns_transf_matrix.33

_definition.id                          '_diffrn_reflns_transf_matrix.33'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.33'       
         '_diffrn_reflns_transf_matrix_33'       
         '_diffrn_reflns.transf_matrix[3][3]' 
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         33
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
_enumeration.default                    ?
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__diffrn_reflns_transf_matrix.TIJ

_definition.id                          '_diffrn_reflns_transf_matrix.TIJ'
loop_
  _alias.definition_id
         '_diffrn_reflns_transf_matrix.TIJ' 
_definition.update                      2012-11-26
_description.text                       
;
     Elements of the matrix used to transform the diffraction reflection
     indices _diffrn_refln.hkl into the _refln.hkl indices.
                                  |11 12 13|
             (h k l) diffraction  |21 22 23|  =  (h' k' l')
                                  |31 32 33|
;
_name.category_id                       diffrn_reflns_transf_matrix
_name.object_id                         TIJ
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With t as diffrn_reflns_transf_matrix
 
          _diffrn_reflns_transf_matrix.TIJ =  [[t.11, t.12, t.13],
                                               [t.21, t.22, t.23],
                                               [t.31, t.32, t.33]]
; 

save_


save_DIFFRN_SCALE_GROUP

_definition.id                          DIFFRN_SCALE_GROUP
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the groups of reflections in
     the raw measured diffraction data with different relative scales.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_SCALE_GROUP
_category.key_id                        '_diffrn_scale_group.key'
_category.key_list ['_diffrn_scale_group.code']

save_


save__diffrn_scale_group.code

_definition.id                          '_diffrn_scale_group.code'
loop_
  _alias.definition_id
         '_diffrn_scale_group.code'    
         '_diffrn_scale_group_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying a specific scale group of reflections (e.g. for
     multi-film or multi-crystal data). The code must match a
     _diffrn_refln.scale_group_code in the diffrn_refln list.
 
;
_name.category_id                       diffrn_scale_group
_name.object_id                         code
_name.linked_item_id                    '_diffrn_refln.scale_group_code'
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         1         
         2         
         3         
         s1        
         A         
         B         
         c1        
         c2        
         c3 

save_


save__diffrn_scale_group.I_net

_definition.id                          '_diffrn_scale_group.I_net'
loop_
  _alias.definition_id
         '_diffrn_scale_group.I_net'   
         '_diffrn_scale_group_I_net' 
_definition.update                      2012-11-26
_description.text                       
;
     Scale for a specific measurement group of eflections. Is multiplied
     with the net intensity to place all intensities on a common scale.
;
_name.category_id                       diffrn_scale_group
_name.object_id                         I_net
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__diffrn_scale_group.key

_definition.id                          '_diffrn_scale_group.key'
loop_
  _alias.definition_id
         '_diffrn_scale_group.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of DIFFRN_SCALE_GROUP items
     in a looped list.
;
_name.category_id                       diffrn_scale_group
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '           _diffrn_scale_group.key = _diffrn_scale_group.code'

save_


save_DIFFRN_SOURCE

_definition.id                          DIFFRN_SOURCE
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items which specify information about the
     radiation source.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_SOURCE

save_


save__diffrn_source.current

_definition.id                          '_diffrn_source.current'
loop_
  _alias.definition_id
         '_diffrn_source.current'      
         '_diffrn_source_current' 
_definition.update                      2012-11-26
_description.text                       
;
     Generator current at which the radiation source device was operated.
;
_name.category_id                       diffrn_source
_name.object_id                         current
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             milliamperes

save_


save__diffrn_source.details

_definition.id                          '_diffrn_source.details'
loop_
  _alias.definition_id
         '_diffrn_source.details'      
         '_diffrn_source_details' 
_definition.update                      2012-11-26
_description.text                       
;
     General description of the radiation source device.
;
_name.category_id                       diffrn_source
_name.object_id                         details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__diffrn_source.device

_definition.id                          '_diffrn_source.device'
loop_
  _alias.definition_id
         '_diffrn_source.device'       
         '_diffrn_source'    
         '_diffrn_radiation_source'    
         '_diffrn_source.source' 
_definition.update                      2013-08-09
_description.text                       
;
     Enumerated code for the device providing the source of radiation.
;
_name.category_id                       diffrn_source
_name.object_id                         device
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         tube      'sealed X-ray tube'           
         nuclear   'nuclear reactor'   
         spallation          'spallation source'           
         elect-micro         'electron microscope'         
         rot_anode           'rotating-anode X-ray tube'   
         synch     synchrotron 
_enumeration.default                    tube

save_


save__diffrn_source.make

_definition.id                          '_diffrn_source.make'
loop_
  _alias.definition_id
         '_diffrn_source.make'         
         '_diffrn_source_make'         
         '_diffrn_source.type'         
         '_diffrn_source_type' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of the make, model or name of the source device.
;
_name.category_id                       diffrn_source
_name.object_id                         make
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'NSLS beamline X8C'           
         'Rigaku RU2012-05-07 ' 

save_


save__diffrn_source.power

_definition.id                          '_diffrn_source.power'
loop_
  _alias.definition_id
         '_diffrn_source.power'        
         '_diffrn_source_power' 
_definition.update                      2012-11-26
_description.text 
                                        '    Generator power at which the radiation source device was operated.'
_name.category_id                       diffrn_source
_name.object_id                         power
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kilowatts

save_


save__diffrn_source.size

_definition.id                          '_diffrn_source.size'
loop_
  _alias.definition_id
         '_diffrn_source.size'         
         '_diffrn_source_size' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of the collimated source beam as viewed from the sample.
;
_name.category_id                       diffrn_source
_name.object_id                         size
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         '8mm x 0.4 mm fine-focus'     
         'broad focus' 

save_


save__diffrn_source.take_off_angle

_definition.id                          '_diffrn_source.take_off_angle'
loop_
  _alias.definition_id
         '_diffrn_source.take_off_angle'         
         '_diffrn_source_take-off_angle'         
         '_diffrn_source.take-off_angle' 
_definition.update                      2013-02-22
_description.text                       
;
     The complement of the angle in degrees between the normal
     to the surface of the X-ray tube target and the primary
     X-ray beam for beams generated by traditional X-ray tubes.
;
_name.category_id                       diffrn_source
_name.object_id                         take_off_angle
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0:90
_units.code                             degrees

save_


save__diffrn_source.target

_definition.id                          '_diffrn_source.target'
loop_
  _alias.definition_id
         '_diffrn_source.target'       
         '_diffrn_source_target' 
_definition.update                      2012-11-26
_description.text                       
;
     Chemical element symbol for the radiation source target (usually
     the anode). This can be used also for spallation sources.
;
_name.category_id                       diffrn_source
_name.object_id                         target
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
_enumeration.default                    Cu
loop_
  _enumeration_set.state
  _enumeration_set.detail
         Ac        Actinium  
         Ag        Silver    
         Al        Aluminum  
         Am        Americium           
         Ar        Argon     
         As        Arsenic   
         At        Astatine  
         Au        Gold      
         B         Boron     
         Ba        Barium    
         Be        Beryllium           
         Bh        Bohrium   
         Bi        Bismuth   
         Bk        Berkelium           
         Br        Bromine   
         C         Carbon    
         Ca        Calcium   
         Cd        Cadmium   
         Ce        Cerium    
         Cf        Californium         
         Cl        Chlorine  
         Cm        Curium    
         Co        Cobalt    
         Cr        Chromium  
         Cs        Cesium    
         Cu        Copper    
         Db        Dubnium   
         Ds        Darmstadtium        
         Dy        Dysprosium          
         Er        Erbium    
         Es        Einsteinium         
         Eu        Europium  
         F         Fluorine  
         Fe        Iron      
         Fm        Fermium   
         Fr        Francium  
         Ga        Gallium   
         Gd        Gadolinium          
         Ge        Germanium           
         H         Hydrogen  
         He        Helium    
         Hf        Hafnium   
         Hg        Mercury   
         Ho        Holmium   
         Hs        Hassium   
         I         Iodine    
         In        Indium    
         Ir        Iridium   
         K         Potassium           
         Kr        Krypton   
         La        Lanthanum           
         Li        Lithium   
         Lr        Lawrencium          
         Lu        Lutetium  
         Md        Mendelevium         
         Mg        Magnesium           
         Mn        Manganese           
         Mo        Molybdenum          
         Mt        Meitnerium          
         N         Nitrogen  
         Na        Sodium    
         Ne        Neon      
         Nb        Niobium   
         Nd        Neodymium           
         Ni        Nickel    
         No        Nobelium  
         Np        Neptunium           
         O         Oxygen    
         Os        Osmium    
         P         Phosphorus          
         Pd        Palladium           
         Po        Polonium  
         Pb        Lead      
         Pt        Platinum  
         Pr        Praseodymium        
         Pm        Promethium          
         Pu        Plutonium           
         Pa        Protactinium        
         Ra        Radium    
         Rb        Rubidium  
         Re        Rhenium   
         Rf        Rutherfordium       
         Rh        Rhodium   
         Rn        Radon     
         Ru        Ruthenium           
         S         Sulfur    
         Sb        Antimony  
         Sc        Scandium  
         Se        Selenium  
         Sg        Seaborgium          
         Si        Silicon   
         Sm        Samarium  
         Sn        Tin       
         Sr        Strontium           
         Ta        Tantalum  
         Tb        Terbium   
         Tc        Technetium          
         Te        Tellurium           
         Th        Thorium   
         Ti        Titanium  
         Tl        Thallium  
         Tm        Thulium   
         U         Uranium   
         Uub       Ununbium  
         Uun       Ununnilium          
         Uuu       Ununumium           
         V         Vanadium  
         W         Tungsten  
         Xe        Xenon     
         Y         Yttrium   
         Yb        Ytterbium           
         Zn        Zinc      
         Zr        Zirconium 

save_


save__diffrn_source.voltage

_definition.id                          '_diffrn_source.voltage'
loop_
  _alias.definition_id
         '_diffrn_source.voltage'      
         '_diffrn_source_voltage' 
_definition.update                      2012-11-26
_description.text                       
;
     Generator voltage at which the radiation source device was operated.
;
_name.category_id                       diffrn_source
_name.object_id                         voltage
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kilovolts

save_


save_DIFFRN_STANDARD

_definition.id                          DIFFRN_STANDARD
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items which specify information about the
     standard reflections used in the diffraction measurement process.
;
_name.category_id                       DIFFRN
_name.object_id                         DIFFRN_STANDARD

save_


save__diffrn_standard.decay_percent

_definition.id                          '_diffrn_standard.decay_percent'
loop_
  _alias.definition_id
         '_diffrn_standard.decay_percent'        
         '_diffrn_standards_decay_%'   
         '_diffrn_standards.decay_%'   
         '_diffrn_standards_decay_percent' 
_definition.update                      2013-03-07
_description.text                       
;
     The percentage decrease in the mean of the intensities for the
     standard reflections at the start to the finish of the measurement
     process. This value affords a measure of the overall decay in
     crystal quality during measurement. Negative values only occur in
     exceptional instances where the final intensities are greater than
     the initial ones.  If no measurable decay has occurred, the
     standard uncertainty should be quoted to indicate the maximum
     possible value the decay might have.  A range of 3 standard
     uncertainties is considered possible.  Thus 0.0(1) would indicate
     a decay of less than 0.3% or an enhancement of less than 0.3%.
;
_name.category_id                       diffrn_standard
_name.object_id                         decay_percent
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      :100
_units.code                             none
loop_
  _description_example.case
  _description_example.detail
         0.5(1)    'represents a decay between 0.2% and 0.8%'        
         -1(1)     'change in standards between 2% decay and 4% rise'          
         0.0(2)    'change in standards between 0.6% decay and 0.6% rise.' 

save_


save__diffrn_standard.interval_count

_definition.id                          '_diffrn_standard.interval_count'
loop_
  _alias.definition_id
         '_diffrn_standard.interval_count'       
         '_diffrn_standards_interval_count'      
         '_diffrn_standards.interval_count' 
_definition.update                      2012-11-26
_description.text                       
;
     Reflection count between the standard reflection measurements.
;
_name.category_id                       diffrn_standard
_name.object_id                         interval_count
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__diffrn_standard.interval_time

_definition.id                          '_diffrn_standard.interval_time'
loop_
  _alias.definition_id
         '_diffrn_standard.interval_time'        
         '_diffrn_standards_interval_time'       
         '_diffrn_standards.interval_time' 
_definition.update                      2012-11-26
_description.text                       
;
     Time between the standard reflection measurements.
;
_name.category_id                       diffrn_standard
_name.object_id                         interval_time
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             minutes

save_


save__diffrn_standard.number

_definition.id                          '_diffrn_standard.number'
loop_
  _alias.definition_id
         '_diffrn_standard.number'     
         '_diffrn_standards_number'    
         '_diffrn_standards.number' 
_definition.update                      2012-11-26
_description.text                       
;
     Number of unique standard reflections used in measurements.
;
_name.category_id                       diffrn_standard
_name.object_id                         number
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__diffrn_standard.scale_su_average

_definition.id                          '_diffrn_standard.scale_su_average'
loop_
  _alias.definition_id
         '_diffrn_standard.scale_su_average'     
         '_diffrn_standards_scale_sigma'         
         '_diffrn_standards.scale_sigma'         
         '_diffrn_standards.scale_u'   
         '_diffrn_standards_scale_u' 
_definition.update                      2013-01-20
_description.text                       
;
     The average standard uncertainty of the individual standard scales
     applied to the intensity data.
;
_name.category_id                       diffrn_standard
_name.object_id                         scale_su_average
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save_DIFFRN_STANDARD_REFLN

_definition.id                          DIFFRN_STANDARD_REFLN
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the "standard" reflections
     measured repeatedly to monitor variations in intensity due to source
     flux, environment conditions or crystal quality.
;
_name.category_id                       DIFFRN_STANDARD
_name.object_id                         DIFFRN_STANDARD_REFLN
_category.key_id                        '_diffrn_standard_refln.key'
_category.key_list ['_diffrn_standard_refln.index_h'  
                   '_diffrn_standard_refln.index_k'  
                   '_diffrn_standard_refln.index_l']

save_


save__diffrn_standard_refln.code

_definition.id                          '_diffrn_standard_refln.code'
loop_
  _alias.definition_id
         '_diffrn_standard_refln.code'           
         '_diffrn_standard_refln_code'           
         '_diffrn_standard_refln.diffrn_id' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying a standard reflection used to monitor source
     intensity variations or crystal degradation or movement during
     data collection.
;
_name.category_id                       diffrn_standard_refln
_name.object_id                         code
_name.linked_item_id                    '_diffrn_refln.standard_code'
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         s1 

save_


save__diffrn_standard_refln.hkl

_definition.id                          '_diffrn_standard_refln.hkl'
loop_
  _alias.definition_id
         '_diffrn_standard_refln.hkl' 
_definition.update                      2012-11-26
_description.text                       
;
     Miller indices of a standard reflection.
;
_name.category_id                       diffrn_standard_refln
_name.object_id                         hkl
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With d as diffrn_standard_refln
 
      _diffrn_standard_refln.hkl =  [d.index_h, d.index_h, d.index_l]
; 

save_


save__diffrn_standard_refln.index_h

_definition.id                          '_diffrn_standard_refln.index_h'
loop_
  _alias.definition_id
         '_diffrn_standard_refln.index_h'        
         '_diffrn_standard_refln_index_h' 
_name.category_id                       diffrn_standard_refln
_name.object_id                         index_h
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_standard_refln.index_k

_definition.id                          '_diffrn_standard_refln.index_k'
loop_
  _alias.definition_id
         '_diffrn_standard_refln.index_k'        
         '_diffrn_standard_refln_index_k' 
_name.category_id                       diffrn_standard_refln
_name.object_id                         index_k
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_standard_refln.index_l

_definition.id                          '_diffrn_standard_refln.index_l'
loop_
  _alias.definition_id
         '_diffrn_standard_refln.index_l'        
         '_diffrn_standard_refln_index_l' 
_name.category_id                       diffrn_standard_refln
_name.object_id                         index_l
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__diffrn_standard_refln.key

_definition.id                          '_diffrn_standard_refln.key'
loop_
  _alias.definition_id
         '_diffrn_standard_refln.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of DIFFRN_STANDARD_REFLN items
     in a looped list.
;
_name.category_id                       diffrn_standard_refln
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Definition          '        _type.contents = Type_Contents(diffrn_standard_refln.code)' 
         Evaluation          '       _diffrn_standard_refln.key = _diffrn_standard_refln.code'

save_


save_REFLN

_definition.id                          REFLN
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to describe the reflection data
     used in the refinement of a crystallographic structure model.
;
_name.category_id                       DIFFRACTION
_name.object_id                         REFLN
_category.key_id                        '_refln.key'
_category.key_list ['_refln.index_h'  '_refln.index_k'  '_refln.index_l']

save_


save__refln.A_calc

_definition.id                          '_refln.A_calc'
loop_
  _alias.definition_id
         '_refln.A_calc'     
         '_refln_A_calc' 
_definition.update                      2012-11-26
_description.text                       
;
     The calculated real structure-factor component A =|Fcalc|cos(phase)
;
_name.category_id                       refln
_name.object_id                         A_calc
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
;        
         Evaluation          
;
    _refln.A_calc =  Real ( _refln.F_complex )
; 

save_


save__refln.A_meas

_definition.id                          '_refln.A_meas'
loop_
  _alias.definition_id
         '_refln.A_meas'     
         '_refln_A_meas' 
_definition.update                      2012-11-26
_description.text                       
;
     The measured real structure-factor component A =|Fmeas|cos(phase)
;
_name.category_id                       refln
_name.object_id                         A_meas
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
; 

save_


save__refln.B_calc

_definition.id                          '_refln.B_calc'
loop_
  _alias.definition_id
         '_refln.B_calc'     
         '_refln_B_calc' 
_definition.update                      2012-11-26
_description.text                       
;
     The calculated imaginary structure-factor component B =|Fcalc|sin(phase)
;
_name.category_id                       refln
_name.object_id                         B_calc
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
;        
         Evaluation          
;
    _refln.B_calc =  Imag ( _refln.F_complex )
; 

save_


save__refln.B_meas

_definition.id                          '_refln.B_meas'
loop_
  _alias.definition_id
         '_refln.B_meas'     
         '_refln_B_meas' 
_definition.update                      2012-11-26
_description.text                       
;
     The measured imaginary structure-factor component B =|Fmeas|sin(phase)
;
_name.category_id                       refln
_name.object_id                         B_meas
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
; 

save_


save__refln.class_code

_definition.id                          '_refln.class_code'
loop_
  _alias.definition_id
         '_refln.class_code'           
         '_refln_class_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying the class to which this reflection has been
     assigned. This code must match a value of _reflns_class.code.
     Reflections may be grouped into classes for a variety of
     purposes. For example, for modulated structures each reflection
     class may be defined by the number m=sum|m~i~|, where the m~i~
     are the integer coefficients that, in addition to h,k,l, index
     the corresponding diffraction vector in the basis defined
     for the reciprocal lattice.
;
_name.category_id                       refln
_name.object_id                         class_code
_name.linked_item_id                    '_reflns_class.code'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__refln.crystal_id

_definition.id                          '_refln.crystal_id'
loop_
  _alias.definition_id
         '_refln.crystal_id'           
         '_refln_crystal_id' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying each crystal if multiple crystals are used. Is
     used to link with crystals identified by _exptl_crystal.id.
;
_name.category_id                       refln
_name.object_id                         crystal_id
_name.linked_item_id                    '_exptl_crystal.id'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__refln.d_spacing

_definition.id                          '_refln.d_spacing'
loop_
  _alias.definition_id
         '_refln.d_spacing'  
         '_refln_d_spacing' 
_definition.update                      2012-11-26
_description.text                       
;
     The distance in angstroms between lattice planes in the crystal
     with the indices _refln.hkl for this reflection.
;
_name.category_id                       refln
_name.object_id                         d_spacing
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _refln.d_spacing = 2. / _refln.sin_theta_over_lambda
; 

save_


save__refln.F_calc

_definition.id                          '_refln.F_calc'
loop_
  _alias.definition_id
         '_refln.F_calc'     
         '_refln_F_calc' 
_definition.update                      2013-02-21
_description.text                       
;
     The structure factor amplitude for the reflection calculated from
     the atom site data.
;
_name.category_id                       refln
_name.object_id                         F_calc
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
;        
         Evaluation          
;
      _refln.F_calc  =   Magn ( _refln.F_complex )
; 

save_


save__refln.F_complex

_definition.id                          '_refln.F_complex'
loop_
  _alias.definition_id
         '_refln.F_complex'  
         '_refln_F_complex' 
_definition.update                      2013-04-23
_description.text                       
;
     The structure factor vector for the reflection calculated from
     the atom site data.
;
_name.category_id                       refln
_name.object_id                         F_complex
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Complex
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
;        
         Evaluation          
;
   With r  as  refln
 
      fc  =   Complex (0., 0.)
      h   =   r.hkl
 
   Loop a  as  atom_site  {
 
          f  =   a.site_symmetry_multiplicity * a.occupancy * ( 
                         r.form_factor_table [a.type_symbol]      +
                        _atom_type_scat[a.type_symbol].dispersion  )
 
      Loop s  as  symmetry_equiv  {
 
          t   =  Exp(-h * s.R * a.tensor_beta * s.RT * h)
 
          fc +=  f * t * ExpImag(TwoPi *( h *( s.R * a.fract_xyz + s.T)))
   }  }
          _refln.F_complex  =   fc / _symmetry.multiplicity
; 

save_


save__refln.F_meas

_definition.id                          '_refln.F_meas'
loop_
  _alias.definition_id
         '_refln.F_meas'     
         '_refln_F_meas' 
_definition.update                      2013-02-21
_description.text                       
;
     The structure factor amplitude for the reflection derived from the
     measured intensities.
;
_name.category_id                       refln
_name.object_id                         F_meas
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
; 

save_


save__refln.F_meas_su

_definition.id                          '_refln.F_meas_su'
loop_
  _alias.definition_id
         '_refln.F_meas_su'  
         '_refln_F_sigma'    
         '_refln.F_meas_sigma'         
         '_refln_F_meas_su' 
_definition.update                      2013-02-21
_description.text                       
;
     The standard uncertainty of the measured structure factor amplitude.
;
_name.category_id                       refln
_name.object_id                         F_meas_su
_name.linked_item_id                    '_refln.F_meas'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
; 

save_


save__refln.F_squared_calc

_definition.id                          '_refln.F_squared_calc'
loop_
  _alias.definition_id
         '_refln.F_squared_calc'       
         '_refln_F_squared_calc' 
_definition.update                      2012-11-26
_description.text                       
;
     The structure factor amplitude squared for the reflection calculated from
     the atom site data.
;
_name.category_id                       refln
_name.object_id                         F_squared_calc
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
    If      (_diffrn_radiation.probe == "neutron")
                                         _units.code =  "femtometre_squared"
    Else If (_diffrn_radiation.probe == "electron")
                                         _units.code =  "volt_squared"
    Else                                 _units.code =  "electron_squared"
; 

save_


save__refln.F_squared_meas

_definition.id                          '_refln.F_squared_meas'
loop_
  _alias.definition_id
         '_refln.F_squared_meas'       
         '_refln_F_squared_meas' 
_definition.update                      2013-02-21
_description.text                       
;
     The structure factor amplitude for the reflection derived from the
     measured intensities.
;
_name.category_id                       refln
_name.object_id                         F_squared_meas
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
    If      (_diffrn_radiation.probe == "neutron")
                                         _units.code =  "femtometre_squared"
    Else If (_diffrn_radiation.probe == "electron")
                                         _units.code =  "volt_squared"
    Else                                 _units.code =  "electron_squared"
; 

save_


save__refln.F_squared_meas_su

_definition.id                          '_refln.F_squared_meas_su'
loop_
  _alias.definition_id
         '_refln.F_squared_meas_su'    
         '_refln_F_squared_sigma'      
         '_refln.F_squared_sigma'      
         '_refln_F_squared_meas_su' 
_definition.update                      2012-11-26
_description.text                       
;
     The standard uncertainty of the measured structure factor squared.
;
_name.category_id                       refln
_name.object_id                         F_squared_meas_su
_name.linked_item_id                    '_refln.F_squared_meas'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.
loop_
  _method.purpose
  _method.expression
         Definition          
;
    If      (_diffrn_radiation.probe == "neutron")
                                         _units.code =  "femtometre_squared"
    Else If (_diffrn_radiation.probe == "electron")
                                         _units.code =  "volt_squared"
    Else                                 _units.code =  "electron_squared"
; 

save_


save__refln.fom

_definition.id                          '_refln.fom'
loop_
  _alias.definition_id
         '_refln.fom' 
_definition.update                      2014-06-12
_description.text                       
;
     The figure of merit m for this reflection.
 
         int P~alpha~ exp(i*alpha) dalpha
     m = --------------------------------
               int P~alpha~ dalpha
 
     P~a~ = the probability that the phase angle a is correct
 
     int is taken over the range alpha = 0 to 2 pi.
;
_name.category_id                       refln
_name.object_id                         fom
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real

save_


save__refln.form_factor_table

_definition.id                          '_refln.form_factor_table'
loop_
  _alias.definition_id
         '_refln.form_factor_table' 
_definition.update                      2013-04-23
_description.text                       
;
     Atomic scattering factor table for the scattering angle
     of this diffraction vector and atom types in structure.
;
_name.category_id                       refln
_name.object_id                         form_factor_table
_type.purpose                           Number
_type.source                            Derived
_type.container                         Table
_type.contents                          Real
_type.dimension []
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    With r  as  refln
 
     table = Table ()
     s  =    r.sin_theta_over_lambda
 
    Loop t  as  atom_type  {
 
       If (_diffrn_radiation.probe == 'neutron') {
 
            f  =   t.length_neutron
 
       } Else If (s < 2.0 ) {
 
            c  =   t.Cromer_Mann_coeffs
 
            f  =  (c[0] + c[1] * Exp (-c[2] * s*s)
                        + c[3] * Exp (-c[4] * s*s)
                        + c[5] * Exp (-c[6] * s*s)
                        + c[7] * Exp (-c[8] * s*s))
       } Else {
 
            c  =   t.hi_ang_Fox_coeffs
 
            f  =   Exp ( c[0] + c[1]*s + c[2]*s*s + c[3]*s*s*s )
       }
        table [ t.symbol ]  =   f
    }
       _refln.form_factor_table  =   table
; 

save_


save__refln.hkl

_definition.id                          '_refln.hkl'
loop_
  _alias.definition_id
         '_refln.hkl' 
_definition.update                      2012-11-26
_description.text                       
;
     The Miller indices as a reciprocal space vector.
;
_name.category_id                       refln
_name.object_id                         hkl
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With r  as  refln
 
            _refln.hkl =  [r.index_h, r.index_k, r.index_l]
; 

save_


save__refln.include_status

_definition.id                          '_refln.include_status'
loop_
  _alias.definition_id
         '_refln.include_status'       
         '_refln_include_status'       
         '_refln_observed_status'      
         '_refln.observed_status'      
         '_refln.status' 
_definition.update                      2013-03-07
_description.text                       
;
     Code indicating how the reflection was included in the refinement
     and R-factor calculations.
;
_name.category_id                       refln
_name.object_id                         include_status
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         o         'ob : within  _reflns.threshold_expression; within d-res limits'     
         <         'lt : without _reflns.threshold_expression; within d-res limits'     
         -         'sa : systematically absent reflection due to symmetry'     
         x         'du : deemed unreliable measurement -- not used'  
         h         'hd : above _refine_ls.d_res_high'      
         l         'ld : below _refine_ls.d_res_low' 
_enumeration.default                    o

save_


save__refln.index_h

_definition.id                          '_refln.index_h'
loop_
  _alias.definition_id
         '_refln.index_h'    
         '_refln_index_h' 
_name.category_id                       refln
_name.object_id                         index_h
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__refln.index_k

_definition.id                          '_refln.index_k'
loop_
  _alias.definition_id
         '_refln.index_k'    
         '_refln_index_k' 
_name.category_id                       refln
_name.object_id                         index_k
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__refln.index_l

_definition.id                          '_refln.index_l'
loop_
  _alias.definition_id
         '_refln.index_l'    
         '_refln_index_l' 
_name.category_id                       refln
_name.object_id                         index_l
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__refln.intensity_calc

_definition.id                          '_refln.intensity_calc'
loop_
  _alias.definition_id
         '_refln.intensity_calc'       
         '_refln_intensity_calc' 
_definition.update                      2012-11-26
_description.text                       
;
     The intensity of the reflection calculated from the atom site data.
;
_name.category_id                       refln
_name.object_id                         intensity_calc
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _refln.intensity_calc  =   _refln.F_squared_calc / _refln.Lp_factor
; 

save_


save__refln.intensity_meas

_definition.id                          '_refln.intensity_meas'
loop_
  _alias.definition_id
         '_refln.intensity_meas'       
         '_refln_intensity_meas' 
_definition.update                      2013-04-11
_description.text                       
;
     The intensity of the reflection derived from the diffraction measurements.
;
_name.category_id                       refln
_name.object_id                         intensity_meas
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             none

save_


save__refln.intensity_meas_su

_definition.id                          '_refln.intensity_meas_su'
loop_
  _alias.definition_id
         '_refln.intensity_meas_su'    
         '_refln_intensity_meas_su'    
         '_refln.intensity_sigma'      
         '_refln_intensity_sigma' 
_definition.update                      2013-01-23
_description.text                       
;
     standard uncertainty of the measured intensity.
;
_name.category_id                       refln
_name.object_id                         intensity_meas_su
_name.linked_item_id                    '_refln.intensity_meas'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             none

save_


save__refln.key

_definition.id                          '_refln.key'
loop_
  _alias.definition_id
         '_refln.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of REFLN items
     in a looped list.
;
_name.category_id                       refln
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          '           _refln.key = _refln.hkl' 

save_


save__refln.Lp_factor

_definition.id                          '_refln.Lp_factor'
loop_
  _alias.definition_id
         '_refln.Lp_factor'  
         '_refln_Lp_factor' 
_definition.update                      2012-11-26
_description.text                       
;
     The Lorentz-polarization factor appropriate for the instrument
     used to measure the diffraction intensity. This is applied to
     convert the net intensity into the measured F squared.
;
_name.category_id                       refln
_name.object_id                         Lp_factor
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             none

save_


save__refln.mean_path_length_tbar

_definition.id                          '_refln.mean_path_length_tbar'
loop_
  _alias.definition_id
         '_refln.mean_path_length_tbar'          
         '_refln_mean_path_length_tbar' 
_definition.update                      2012-11-26
_description.text                       
;
     Mean path length through the crystal for this diffraction vector.
;
_name.category_id                       refln
_name.object_id                         mean_path_length_tbar
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             millimetres

save_


save__refln.phase_calc

_definition.id                          '_refln.phase_calc'
loop_
  _alias.definition_id
         '_refln.phase_calc'           
         '_refln_phase_calc' 
_definition.update                      2013-04-27
_description.text                       
;
     The phase of the calculated structure-factor.
;
_name.category_id                       refln
_name.object_id                         phase_calc
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:360.
_units.code                             degrees
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    phase  = Atan2d ( _refln.B_calc, _refln.A_calc )
      If(phase < 0.) _refln.phase_calc = phase + 360.
      Else           _refln.phase_calc = phase
; 

save_


save__refln.phase_meas

_definition.id                          '_refln.phase_meas'
loop_
  _alias.definition_id
         '_refln.phase_meas'           
         '_refln_phase_meas' 
_definition.update                      2012-11-26
_description.text                       
;
     The phase of the measured structure-factor. This may be derived from
     the atom site data if available or from the phase solution process
     prior to determination of the structure.
;
_name.category_id                       refln
_name.object_id                         phase_meas
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:360.
_units.code                             degrees

save_


save__refln.refinement_status

_definition.id                          '_refln.refinement_status'
loop_
  _alias.definition_id
         '_refln.refinement_status'    
         '_refln_refinement_status' 
_definition.update                      2012-11-26
_description.text                       
;
     Status code of reflection in the structure refinement process.
;
_name.category_id                       refln
_name.object_id                         refinement_status
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         incl      'included in ls process'      
         excl      'excluded from ls process'    
         extn      'excluded due to extinction' 
_enumeration.default                    incl

save_


save__refln.scale_group_code

_definition.id                          '_refln.scale_group_code'
loop_
  _alias.definition_id
         '_refln.scale_group_code'     
         '_refln_scale_group_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying the scale (if there is more than one scale) used
     convert the measured structure factor to a common absolute value.
;
_name.category_id                       refln
_name.object_id                         scale_group_code
_name.linked_item_id                    '_reflns_scale.group_code'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__refln.sin_theta_over_lambda

_definition.id                          '_refln.sin_theta_over_lambda'
loop_
  _alias.definition_id
         '_refln.sin_theta_over_lambda'          
         '_refln_sint/lambda'          
         '_refln_sin_theta_over_lambda'          
         '_refln.sint_over_lambda' 
_definition.update                      2013-03-07
_description.text                       
;
     The (sin theta)/lambda value for this reflection.
;
_name.category_id                       refln
_name.object_id                         sin_theta_over_lambda
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             reciprocal_angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With r  as  refln
                            h =  r.hkl
                            G =  _cell_reciprocal.metric_tensor
 
     r.sin_theta_over_lambda  =   Sqrt ( h * G * h ) / 2.
; 

save_


save__refln.symmetry_epsilon

_definition.id                          '_refln.symmetry_epsilon'
loop_
  _alias.definition_id
         '_refln.symmetry_epsilon'     
         '_refln_symmetry_epsilon' 
_definition.update                      2012-11-26
_description.text                       
;
     The symmetry reinforcement factor corresponding to the number of
     times the reflection indices are generated identically from the
     space-group symmetry operations.
;
_name.category_id                       refln
_name.object_id                         symmetry_epsilon
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:48

save_


save__refln.symmetry_multiplicity

_definition.id                          '_refln.symmetry_multiplicity'
loop_
  _alias.definition_id
         '_refln.symmetry_multiplicity'          
         '_refln_symmetry_multiplicity' 
_definition.update                      2012-11-26
_description.text                       
;
     The number of reflections symmetry-equivalent under the Laue
     symmetry to the present reflection. In the Laue symmetry, Friedel
     opposites (h k l and -h -k -l) are equivalent. Tables of
     symmetry-equivalent reflections are available in International
     Tables for Crystallography, Volume A (1987), section 10.2.
;
_name.category_id                       refln
_name.object_id                         symmetry_multiplicity
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:48

save_


save__refln.wavelength

_definition.id                          '_refln.wavelength'
loop_
  _alias.definition_id
         '_refln.wavelength'           
         '_refln_wavelength' 
_definition.update                      2012-11-26
_description.text                       
;
     The mean wavelength in angstroms of radiation used to measure
     this reflection. This is an important parameter for data
     collected using energy-dispersive detectors or the Laue method.
;
_name.category_id                       refln
_name.object_id                         wavelength
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__refln.wavelength_id

_definition.id                          '_refln.wavelength_id'
loop_
  _alias.definition_id
         '_refln.wavelength_id'        
         '_refln_wavelength_id' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list.
;
_name.category_id                       refln
_name.object_id                         wavelength_id
_name.linked_item_id                    '_diffrn_radiation_wavelength.id'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save_REFLNS

_definition.id                          REFLNS
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-26
_description.text                       
;
     The CATEGORY of data items used to specify parameters for the complete
     set of reflections used in the structure refinement process. Note that
     these parameters are often similar measures to those defined in the
     DIFFRN categories, but differ in that the parameters refer to the
     reduced/transformed reflections which have been used to refine the
     atom site data in the ATOM_SITE category. The DIFFRN definitions refer
     to the diffraction measurements and the raw reflection data.
;
_name.category_id                       DIFFRACTION
_name.object_id                         REFLNS

save_


save__reflns.apply_dispersion_to_Fcalc

_definition.id                          '_reflns.apply_dispersion_to_Fcalc'
loop_
  _alias.definition_id
         '_reflns.apply_dispersion_to_Fcalc' 
_definition.update                      2013-04-28
_description.text                       
;
     Yes or No flag on whether the anomalous dispersion scattering
     components will be applied in the F_complex calculation.
     See _refln.F_complex
;
_name.category_id                       reflns
_name.object_id                         apply_dispersion_to_Fcalc
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         Yes       'Apply dispersion'  
         No        'Do not apply dispersion' 
_enumeration.default                    Yes

save_


save__reflns.d_resolution_high

_definition.id                          '_reflns.d_resolution_high'
loop_
  _alias.definition_id
         '_reflns.d_resolution_high'   
         '_reflns_d_resolution_high' 
_definition.update                      2012-11-26
_description.text                       
;
     Highest resolution for the final REFLN data set.
     This corresponds to the smallest interpanar d value.
;
_name.category_id                       reflns
_name.object_id                         d_resolution_high
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__reflns.d_resolution_low

_definition.id                          '_reflns.d_resolution_low'
loop_
  _alias.definition_id
         '_reflns.d_resolution_low'    
         '_reflns_d_resolution_low' 
_definition.update                      2012-11-26
_description.text                       
;
     Lowest resolution for the final REFLN data set.
     This corresponds to the largest interpanar d value.
;
_name.category_id                       reflns
_name.object_id                         d_resolution_low
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__reflns.Friedel_coverage

_definition.id                          '_reflns.Friedel_coverage'
loop_
  _alias.definition_id
         '_reflns.Friedel_coverage'    
         '_reflns_Friedel_coverage' 
_definition.update                      2012-11-26
_description.text                       
;
     The proportion of Friedel related reflections present in the number of
     the 'independent reflections' specified by the item _reflns.number_total.
 
     This proportion is calculated as the ratio:
 
           [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry)
 
     where, working from the @diffrn_refln_ list,
 
         N(Crystal class) is the number of reflections obtained on
             averaging under the symmetry of the crystal class
         N(Laue symmetry) is the number of reflections obtained on
             averaging under the Laue symmetry.
 
       (a) For centrosymmetric structures its value is
           necessarily equal to 0.0 as the crystal class
           is identical to the Laue symmetry.
       (b) For whole-sphere data for a crystal in the space
           group P1, _reflns.Friedel_coverage is equal to 1.0,
           as no reflection h k l is equivalent to -h -k -l
           in the crystal class and all Friedel pairs
           {h k l; -h -k -l} have been measured.
       (c) For whole-sphere data in space group Pmm2, the value
           will be < 1.0 because although reflections h k l and
           -h -k -l are not equivalent when h k l indices are
           non-zero, they are when l=0.
       (d) For a crystal in the group Pmm2 measurements of the
           two inequivalent octants h >= 0, k >=0, l lead to the
           same value as in (c), whereas measurements of the
           two equivalent octants h >= 0, k, l >= 0 will lead to
           a zero value for @reflns_Friedel_coverage.
;
_name.category_id                       reflns
_name.object_id                         Friedel_coverage
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__reflns.Friedel_fraction_full

_definition.id                          '_reflns.Friedel_fraction_full'
loop_
  _alias.definition_id
         '_reflns.Friedel_fraction_full'         
         '_reflns_Friedel_fraction_full' 
_definition.update                      2013-01-20
_description.text                       
;
     The ratio of Friedel pairs measured to _diffrn_reflns.theta_full
     to the number theoretically possible (ignoring reflections in
     centric projections and systematic absences throughout).
     In contrast to _reflns.Friedel_coverage this can take values in
     the full range 0 to 1 for any non-centrosymmetric space group,
     and so one can see at a glance how completely the Friedel pairs
     have been measured. For centrosymmetric space groups the value
     would be given as not-applicable '.'
;
_name.category_id                       reflns
_name.object_id                         Friedel_fraction_full
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__reflns.Friedel_fraction_max

_definition.id                          '_reflns.Friedel_fraction_max'
loop_
  _alias.definition_id
         '_reflns.Friedel_fraction_max'          
         '_reflns_Friedel_fraction_max' 
_definition.update                      2013-01-20
_description.text                       
;
     The ratio of Friedel pairs measured to _diffrn_reflns.theta_max
     to the number theoretically possible (ignoring reflections in
     centric projections and systematic absences throughout).
     In contrast to _reflns.Friedel_coverage this can take values in
     the full range 0 to 1 for any non-centrosymmetric space group,
     and so one can see at a glance how completely the Friedel pairs
     have been measured. For centrosymmetric space groups the value
     would be given as not-applicable '.'
;
_name.category_id                       reflns
_name.object_id                         Friedel_fraction_max
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__reflns.limit_h_max

_definition.id                          '_reflns.limit_h_max'
loop_
  _alias.definition_id
         '_reflns.limit_h_max'         
         '_reflns_limit_h_max' 
_name.category_id                       reflns
_name.object_id                         limit_h_max
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__reflns.limit_h_min

_definition.id                          '_reflns.limit_h_min'
loop_
  _alias.definition_id
         '_reflns.limit_h_min'         
         '_reflns_limit_h_min' 
_name.category_id                       reflns
_name.object_id                         limit_h_min
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__reflns.limit_k_max

_definition.id                          '_reflns.limit_k_max'
loop_
  _alias.definition_id
         '_reflns.limit_k_max'         
         '_reflns_limit_k_max' 
_name.category_id                       reflns
_name.object_id                         limit_k_max
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__reflns.limit_k_min

_definition.id                          '_reflns.limit_k_min'
loop_
  _alias.definition_id
         '_reflns.limit_k_min'         
         '_reflns_limit_k_min' 
_name.category_id                       reflns
_name.object_id                         limit_k_min
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__reflns.limit_l_max

_definition.id                          '_reflns.limit_l_max'
loop_
  _alias.definition_id
         '_reflns.limit_l_max'         
         '_reflns_limit_l_max' 
_name.category_id                       reflns
_name.object_id                         limit_l_max
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__reflns.limit_l_min

_definition.id                          '_reflns.limit_l_min'
loop_
  _alias.definition_id
         '_reflns.limit_l_min'         
         '_reflns_limit_l_min' 
_name.category_id                       reflns
_name.object_id                         limit_l_min
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__reflns.limit_max

_definition.id                          '_reflns.limit_max'
loop_
  _alias.definition_id
         '_reflns.limit_max' 
_definition.update                      2013-01-15
_description.text                       
;
     Maximum Miller indices of refined diffraction reflections.
;
_name.category_id                       reflns
_name.object_id                         limit_max
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With t as reflns
 
     _reflns.limit_max = [t.limit_h_max,t.limit_k_max,t.limit_l_max]
; 

save_


save__reflns.limit_min

_definition.id                          '_reflns.limit_min'
loop_
  _alias.definition_id
         '_reflns.limit_min' 
_definition.update                      2013-01-15
_description.text                       
;
     Minimum Miller indices of refined diffraction reflections.
;
_name.category_id                       reflns
_name.object_id                         limit_min
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Matrix
_type.contents                          Real
_units.code                             none
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With t as reflns
 
     _reflns.limit_min = [t.limit_h_min,t.limit_k_min,t.limit_l_min]
; 

save_


save__reflns.number_gt

_definition.id                          '_reflns.number_gt'
loop_
  _alias.definition_id
         '_reflns.number_gt'           
         '_reflns_number_gt'           
         '_reflns_number_observed'     
         '_reflns_number_obs'          
         '_reflns.number_obs' 
_definition.update                      2012-11-26
_description.text                       
;
     Count of reflections in the REFLN set (not the DIFFRN_REFLN set) which
     are significantly intense (see _reflns.threshold_expression). It may
     include Friedel equivalent reflections (i.e. those which are equivalent
     under the Laue symmetry but inequivalent under the crystal class),
     depending to the nature of the structure and the procedures used.
;
_name.category_id                       reflns
_name.object_id                         number_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__reflns.number_total

_definition.id                          '_reflns.number_total'
loop_
  _alias.definition_id
         '_reflns.number_total'        
         '_reflns_number_total'        
         '_reflns_number_all'          
         '_reflns.number_all' 
_definition.update                      2012-11-26
_description.text                       
;
     Number of reflections in the REFLN set (not the DIFFRN_REFLN set). It may
     include Friedel equivalent reflections (i.e. those which are equivalent
     under the Laue symmetry but inequivalent under the crystal class),
     depending to the nature of the structure and the procedures used.
;
_name.category_id                       reflns
_name.object_id                         number_total
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__reflns.special_details

_definition.id                          '_reflns.special_details'
loop_
  _alias.definition_id
         '_reflns.special_details'     
         '_reflns_special_details'     
         '_reflns.details' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of the properties of the REFLN reflection list that is not
     given in other data items. Should include details about the averaging
     of symmetry-equivalent reflections including Friedel pairs.
;
_name.category_id                       reflns
_name.object_id                         special_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__reflns.threshold_expression

_definition.id                          '_reflns.threshold_expression'
loop_
  _alias.definition_id
         '_reflns.threshold_expression'          
         '_reflns_threshold_expression'          
         '_reflns_observed_criterion'  
         '_reflns.observed_criterion' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of the criterion used to classify a reflection as having a
     "significant intensity". This criterion is usually expressed in terms
     of a u(I) or u(F) threshold. "u" is the standard uncertainty.
;
_name.category_id                       reflns
_name.object_id                         threshold_expression
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         I>2u(I) 

save_


save_REFLNS_CLASS

_definition.id                          REFLNS_CLASS
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the properties of reflections
     in specific classes of reflections.
;
_name.category_id                       REFLNS
_name.object_id                         REFLNS_CLASS
_category.key_id                        '_reflns_class.key'
_category.key_list ['_reflns_class.code']

save_


save__reflns_class.code

_definition.id                          '_reflns_class.code'
loop_
  _alias.definition_id
         '_reflns_class.code'          
         '_reflns_class_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying a reflection class.
;
_name.category_id                       reflns_class
_name.object_id                         code
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         c1 

save_


save__reflns_class.d_res_high

_definition.id                          '_reflns_class.d_res_high'
loop_
  _alias.definition_id
         '_reflns_class.d_res_high'    
         '_reflns_class_d_res_high' 
_definition.update                      2012-11-26
_description.text                       
;
     Highest resolution for the reflections in this class.
     This corresponds to the smallest interpanar d value.
;
_name.category_id                       reflns_class
_name.object_id                         d_res_high
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__reflns_class.d_res_low

_definition.id                          '_reflns_class.d_res_low'
loop_
  _alias.definition_id
         '_reflns_class.d_res_low'     
         '_reflns_class_d_res_low' 
_definition.update                      2012-11-26
_description.text                       
;
     Lowest resolution for the reflections in this class.
     This corresponds to the largest interpanar d value.
;
_name.category_id                       reflns_class
_name.object_id                         d_res_low
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__reflns_class.description

_definition.id                          '_reflns_class.description'
loop_
  _alias.definition_id
         '_reflns_class.description'   
         '_reflns_class_description' 
_definition.update                      2012-11-26
_description.text                       
;
     Description of a reflection class.
;
_name.category_id                       reflns_class
_name.object_id                         description
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'H0L0 common projection reflections' 

save_


save__reflns_class.key

_definition.id                          '_reflns_class.key'
loop_
  _alias.definition_id
         '_reflns_class.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of REFLNS_CLASS items
     in a looped list.
;
_name.category_id                       reflns_class
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '           _reflns_class.key = _reflns_class.code'

save_


save__reflns_class.number_gt

_definition.id                          '_reflns_class.number_gt'
loop_
  _alias.definition_id
         '_reflns_class.number_gt'     
         '_reflns_class_number_observed'         
         '_reflns_class_number_gt' 
_definition.update                      2012-11-26
_description.text                       
;
     Count of reflections in this REFLN class (not the DIFFRN_REFLN set)
     which are significantly intense (see _reflns.threshold_expression). It may
     include Friedel equivalent reflections (i.e. those which are equivalent
     under the Laue symmetry but inequivalent under the crystal class),
     depending to the nature of the structure and the procedures used.
;
_name.category_id                       reflns_class
_name.object_id                         number_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__reflns_class.number_total

_definition.id                          '_reflns_class.number_total'
loop_
  _alias.definition_id
         '_reflns_class.number_total'  
         '_reflns_class_number_total' 
_definition.update                      2012-11-26
_description.text                       
;
     Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It
     may include Friedel equivalent reflections (those which are equivalent
     under the Laue symmetry but inequivalent under the crystal class),
     depending to the nature of the structure and the procedures used.
;
_name.category_id                       reflns_class
_name.object_id                         number_total
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__reflns_class.R_factor_all

_definition.id                          '_reflns_class.R_factor_all'
loop_
  _alias.definition_id
         '_reflns_class.R_factor_all'  
         '_reflns_class_R_factor_all' 
_definition.update                      2012-11-26
_description.text                       
;
     Residual factor for reflections in this class used in refinement.
 
                   sum | F(meas) - F(calc) |
        R(F all) = ------------------------
                         sum | F(meas) |
 
               F(meas) = the measured structure-factor amplitudes
               F(calc) = the calculated structure-factor amplitudes
 
               and the sum is taken over the specified reflections
;
_name.category_id                       reflns_class
_name.object_id                         R_factor_all
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__reflns_class.R_factor_gt

_definition.id                          '_reflns_class.R_factor_gt'
loop_
  _alias.definition_id
         '_reflns_class.R_factor_gt'   
         '_reflns_class_R_factor_gt'   
         '_reflns_class_R_factor_observed' 
_definition.update                      2012-11-26
_description.text                       
;
     Residual factor for the reflections in this class judged
     significantly intense (i.e. greater than required by the
     _reflns.threshold_expression) and included in the refinement.
 
                   sum | F(meas_gt) - F(calc) |
        R(F gt) = --------------------------------
                         sum | F(meas_gt) |
 
               F(meas) = the measured structure-factor amplitudes
               F(calc) = the calculated structure-factor amplitudes
 
               and the sum is taken over the specified reflections
;
_name.category_id                       reflns_class
_name.object_id                         R_factor_gt
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__reflns_class.R_Fsqd_factor

_definition.id                          '_reflns_class.R_Fsqd_factor'
loop_
  _alias.definition_id
         '_reflns_class.R_Fsqd_factor'           
         '_reflns_class_R_Fsqd_factor' 
_definition.update                      2012-11-26
_description.text                       
;
     Residual factor R(F^2^) for reflections in this class judged
     significantly intense (i.e. greater than required by the
     _reflns.threshold_expression) and included in the refinement.
 
                          sum | F(meas_gt)^2^ - F(calc)^2^ |
            R(Fsqd gt) = ------------------------------------
                                  sum F(meas_gt)^2^
 
          F(meas_gt)^2^ = square of the 'observed' structure-factor
          F(calc   )^2^ = square of the calculated structure-factor
 
               and the sum is taken over the specified reflections
;
_name.category_id                       reflns_class
_name.object_id                         R_Fsqd_factor
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__reflns_class.R_I_factor

_definition.id                          '_reflns_class.R_I_factor'
loop_
  _alias.definition_id
         '_reflns_class.R_I_factor'    
         '_reflns_class_R_I_factor' 
_definition.update                      2012-11-26
_description.text                       
;
     Residual factor R(I) for reflections in this class judged
     significantly intense (i.e. greater than required by the
     _reflns.threshold_expression) and included in the refinement.
 
                       sum | I(meas_gt) - I(calc) |
            R(I gt) =  ----------------------------
                              sum | I(meas_gt) |
 
               I(meas_gt) = the net 'observed' intensity
               I(calc   ) = the net calculated intensity
 
               and the sum is taken over the specified reflections
;
_name.category_id                       reflns_class
_name.object_id                         R_I_factor
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__reflns_class.wR_factor_all

_definition.id                          '_reflns_class.wR_factor_all'
loop_
  _alias.definition_id
         '_reflns_class.wR_factor_all'           
         '_reflns_class_wR_factor_all' 
_definition.update                      2012-11-26
_description.text                       
;
     For each reflection class, the weighted residual factors for all
     reflections included in the refinement. The reflections also
     satisfy the resolution limits established by
     _reflns_class.d_res_high and _reflns_class.d_res_low.
 
          ( sum w [ Y(meas) - Y(calc) ]^2^  )^1/2^
     wR = ( ------------------------------- )
          (         sum w Y(meas)^2^        )
 
         Y(meas) = the measured amplitudes specified by
                   _refine_ls.structure_factor_coef
         Y(calc) = the calculated amplitudes specified by
                   _refine_ls.structure_factor_coef
         w       = the least-squares weights
 
     and the sum is taken over the reflections of this class.
;
_name.category_id                       reflns_class
_name.object_id                         wR_factor_all
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save_REFLNS_SCALE

_definition.id                          REFLNS_SCALE
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the scales needed to place
     measured structure factor coefficients on the same absolute scale.
;
_name.category_id                       REFLNS
_name.object_id                         REFLNS_SCALE
_category.key_id                        '_reflns_scale.key'
_category.key_list ['_reflns_scale.group_code']

save_


save__reflns_scale.group_code

_definition.id                          '_reflns_scale.group_code'
loop_
  _alias.definition_id
         '_reflns_scale.group_code'    
         '_reflns_scale_group_code' 
_definition.update                      2012-11-26
_description.text                       
;
     Code identifying a reflection scale group. These names need not
     correspond to _diffrn_scale_group.code names.
;
_name.category_id                       reflns_scale
_name.object_id                         group_code
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__reflns_scale.key

_definition.id                          '_reflns_scale.key'
loop_
  _alias.definition_id
         '_reflns_scale.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of REFLNS_SCALE items
     in a looped list.
;
_name.category_id                       reflns_scale
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '           _reflns_scale.key = _reflns_scale.group_code'

save_


save__reflns_scale.meas_F

_definition.id                          '_reflns_scale.meas_F'
loop_
  _alias.definition_id
         '_reflns_scale.meas_F'        
         '_reflns_scale_meas_F' 
_definition.update                      2012-11-26
_description.text                       
;
     Structure factor scale for this scale group.
;
_name.category_id                       reflns_scale
_name.object_id                         meas_F
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__reflns_scale.meas_F_squared

_definition.id                          '_reflns_scale.meas_F_squared'
loop_
  _alias.definition_id
         '_reflns_scale.meas_F_squared'          
         '_reflns_scale_meas_F_squared' 
_definition.update                      2012-11-26
_description.text                       
;
     Structure factor squared scale for this scale group.
;
_name.category_id                       reflns_scale
_name.object_id                         meas_F_squared
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__reflns_scale.meas_intensity

_definition.id                          '_reflns_scale.meas_intensity'
loop_
  _alias.definition_id
         '_reflns_scale.meas_intensity'          
         '_reflns_scale_meas_intensity' 
_definition.update                      2012-11-26
_description.text                       
;
     Net intensity scale for this scale group.
;
_name.category_id                       reflns_scale
_name.object_id                         meas_intensity
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save_REFLNS_SHELL

_definition.id                          REFLNS_SHELL
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the information about
     reflections divided into shells bounded by d resolution limits.
;
_name.category_id                       REFLNS
_name.object_id                         REFLNS_SHELL
_category.key_id                        '_reflns_shell.key'
_category.key_list ['_reflns_shell.d_res_low'  '_reflns_shell.d_res_high']

save_


save__reflns_shell.d_res_high

_definition.id                          '_reflns_shell.d_res_high'
loop_
  _alias.definition_id
         '_reflns_shell.d_res_high'    
         '_reflns_shell_d_res_high' 
_definition.update                      2012-11-26
_description.text                       
;
     Highest resolution for the reflections in this shell.
     This corresponds to the smallest interpanar d value.
;
_name.category_id                       reflns_shell
_name.object_id                         d_res_high
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__reflns_shell.d_res_limits

_definition.id                          '_reflns_shell.d_res_limits'
loop_
  _alias.definition_id
         '_reflns_shell.d_res_limits' 
_definition.update                      2012-11-26
_description.text                       
;
     Resolution for the reflections in this shell stored as
     the list of lowest and highest values. This is the
     category key.
;
_name.category_id                       reflns_shell
_name.object_id                         d_res_limits
_type.purpose                           Number
_type.source                            Derived
_type.container                         List
_type.contents                          Real
_type.dimension [2]
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With s as reflns_shell
 
        _reflns_shell.d_res_limits =  [ s.d_res_low, s.d_res_high ]
; 

save_


save__reflns_shell.d_res_low

_definition.id                          '_reflns_shell.d_res_low'
loop_
  _alias.definition_id
         '_reflns_shell.d_res_low'     
         '_reflns_shell_d_res_low' 
_definition.update                      2012-11-26
_description.text                       
;
     Lowest resolution for the reflections in this shell.
     This corresponds to the largest interpanar d value.
;
_name.category_id                       reflns_shell
_name.object_id                         d_res_low
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__reflns_shell.key

_definition.id                          '_reflns_shell.key'
loop_
  _alias.definition_id
         '_reflns_shell.key' 
_definition.update                      2012-11-26
_description.text                       
;
     Value is a unique key to a set of REFLNS_SHELL items
     in a looped list.
;
_name.category_id                       reflns_shell
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         List
_type.contents                          Real
_type.dimension [2]
loop_
  _method.purpose
  _method.expression
         Evaluation          '         _reflns_shell.key = _reflns_shell.d_res_limits'

save_


save__reflns_shell.meanI_over_suI_all

_definition.id                          '_reflns_shell.meanI_over_suI_all'
loop_
  _alias.definition_id
         '_reflns_shell.meanI_over_suI_all'      
         '_reflns_shell_meanI_over_uI_all'       
         '_reflns_shell_meanI_over_sigI_all'     
         '_reflns_shell.meanI_over_sigI_all'     
         '_reflns_shell.meanI_over_uI_all' 
_definition.update                      2012-11-26
_description.text                       
;
     Ratio of the mean intensity in a shell to the mean standard uncertainty
     of the intensities in the shell.
;
_name.category_id                       reflns_shell
_name.object_id                         meanI_over_suI_all
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0:
_units.code                             none

save_


save__reflns_shell.meanI_over_suI_gt

_definition.id                          '_reflns_shell.meanI_over_suI_gt'
loop_
  _alias.definition_id
         '_reflns_shell.meanI_over_suI_gt'       
         '_reflns_shell_meanI_over_sigI_obs'     
         '_reflns_shell.meanI_over_sigI_obs'     
         '_reflns_shell.meanI_over_sigI_gt'      
         '_reflns_shell_meanI_over_sigI_gt'      
         '_reflns_shell.meanI_over_uI_gt'        
         '_reflns_shell_meanI_over_uI_gt' 
_definition.update                      2012-11-26
_description.text                       
;
     Ratio of the mean intensity of significantly intense reflections (see
     _reflns.threshold_expression) in this shell to the mean standard
     uncertainty of the intensities in the shell.
;
_name.category_id                       reflns_shell
_name.object_id                         meanI_over_suI_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0:
_units.code                             none

save_


save__reflns_shell.number_measured_all

_definition.id                          '_reflns_shell.number_measured_all'
loop_
  _alias.definition_id
         '_reflns_shell.number_measured_all'     
         '_reflns_shell_number_measured_all' 
_definition.update                      2012-11-26
_description.text                       
;
     Total count of reflections measured for this resolution shell.
;
_name.category_id                       reflns_shell
_name.object_id                         number_measured_all
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__reflns_shell.number_measured_gt

_definition.id                          '_reflns_shell.number_measured_gt'
loop_
  _alias.definition_id
         '_reflns_shell.number_measured_gt'      
         '_reflns_shell_number_measured_obs'     
         '_reflns_shell.number_measured_obs'     
         '_reflns_shell_number_measured_gt' 
_definition.update                      2012-11-26
_description.text                       
;
     Number of reflections measured for this resolution shell which are
     significantly intense (see _reflns.threshold_expression).
;
_name.category_id                       reflns_shell
_name.object_id                         number_measured_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__reflns_shell.number_possible

_definition.id                          '_reflns_shell.number_possible'
loop_
  _alias.definition_id
         '_reflns_shell.number_possible'         
         '_reflns_shell_number_possible'         
         '_reflns_shell.number_possible_all' 
_definition.update                      2012-11-26
_description.text                       
;
     Count of symmetry-unique reflections possible in this reflection shell.
;
_name.category_id                       reflns_shell
_name.object_id                         number_possible
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__reflns_shell.number_unique_all

_definition.id                          '_reflns_shell.number_unique_all'
loop_
  _alias.definition_id
         '_reflns_shell.number_unique_all'       
         '_reflns_shell_number_unique_all' 
_definition.update                      2012-11-26
_description.text                       
;
     Count of symmetry-unique reflections present in this reflection shell.
;
_name.category_id                       reflns_shell
_name.object_id                         number_unique_all
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__reflns_shell.number_unique_gt

_definition.id                          '_reflns_shell.number_unique_gt'
loop_
  _alias.definition_id
         '_reflns_shell.number_unique_gt'        
         '_reflns_shell_number_unique_gt'        
         '_reflns_shell_number_unique_obs'       
         '_reflns_shell.number_unique_obs' 
_definition.update                      2012-11-26
_description.text                       
;
     Number of symmetry-unique reflections present in this reflection shell
     which are significantly intense (see _reflns.threshold_expression).
;
_name.category_id                       reflns_shell
_name.object_id                         number_unique_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__reflns_shell.percent_possible_all

_definition.id                          '_reflns_shell.percent_possible_all'
loop_
  _alias.definition_id
         '_reflns_shell.percent_possible_all'    
         '_reflns_shell_percent_possible_all' 
_definition.update                      2012-11-26
_description.text                       
;
     Percentage of reflections present in this shell over that possible.
;
_name.category_id                       reflns_shell
_name.object_id                         percent_possible_all
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:100.0
_units.code                             none

save_


save__reflns_shell.percent_possible_gt

_definition.id                          '_reflns_shell.percent_possible_gt'
loop_
  _alias.definition_id
         '_reflns_shell.percent_possible_gt'     
         '_reflns_shell_percent_possible_gt'     
         '_reflns_shell_percent_possible_obs'    
         '_reflns_shell.percent_possible_obs' 
_definition.update                      2012-11-26
_description.text                       
;
     Percentage of reflections present in this shell which are significantly
     intense (see _reflns.threshold_expression), over that possible.
;
_name.category_id                       reflns_shell
_name.object_id                         percent_possible_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:100.0
_units.code                             none

save_


save__reflns_shell.Rmerge_F_all

_definition.id                          '_reflns_shell.Rmerge_F_all'
loop_
  _alias.definition_id
         '_reflns_shell.Rmerge_F_all'  
         '_reflns_shell_Rmerge_F_all' 
_definition.update                      2012-11-26
_description.text                       
;
     Rmerge(F) for all reflections in a given shell.
 
                     sum~i~ ( sum~j~ | F~j~ - <F> | )
         Rmerge(F) = --------------------------------
                         sum~i~ ( sum~j~ <F> )
 
         F~j~  = the amplitude of the jth observation of reflection i
         <F> = the mean of the amplitudes of all observations of
                reflection i
 
         sum~i~ is taken over all reflections
         sum~j~ is taken over all observations of each reflection.
;
_name.category_id                       reflns_shell
_name.object_id                         Rmerge_F_all
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__reflns_shell.Rmerge_F_gt

_definition.id                          '_reflns_shell.Rmerge_F_gt'
loop_
  _alias.definition_id
         '_reflns_shell.Rmerge_F_gt'   
         '_reflns_shell_Rmerge_F_obs'  
         '_reflns_shell.Rmerge_F_obs'  
         '_reflns_shell_Rmerge_F_gt' 
_definition.update                      2012-11-26
_description.text                       
;
     Rmerge(F) for reflections in a shell which are significantly intense
     (see _reflns.threshold_expression). The residual merge expression is
     shown in the _reflns_shell.Rmerge_F_all definition.
;
_name.category_id                       reflns_shell
_name.object_id                         Rmerge_F_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__reflns_shell.Rmerge_I_all

_definition.id                          '_reflns_shell.Rmerge_I_all'
loop_
  _alias.definition_id
         '_reflns_shell.Rmerge_I_all'  
         '_reflns_shell_Rmerge_I_all' 
_definition.update                      2012-11-26
_description.text                       
;
     Rmerge(I) for all reflections in a given shell.
 
                     sum~i~ ( sum~j~ | I~j~ - <I> | )
         Rmerge(I) = --------------------------------
                         sum~i~ ( sum~j~ <I> )
 
         I~j~  = the intensity of the jth observation of reflection i
         <I> = the mean of the intensities of all observations of
                reflection i
 
         sum~i~ is taken over all reflections
         sum~j~ is taken over all observations of each reflection.
;
_name.category_id                       reflns_shell
_name.object_id                         Rmerge_I_all
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__reflns_shell.Rmerge_I_gt

_definition.id                          '_reflns_shell.Rmerge_I_gt'
loop_
  _alias.definition_id
         '_reflns_shell.Rmerge_I_gt'   
         '_reflns_shell_Rmerge_I_obs'  
         '_reflns_shell.Rmerge_I_obs'  
         '_reflns_shell_Rmerge_I_gt' 
_definition.update                      2012-11-26
_description.text                       
;
     Rmerge(I) for reflections in a shell which are significantly intense
     (see _reflns.threshold_expression). The residual merge expression is
     shown in the _reflns_shell.Rmerge_I_all definition.
;
_name.category_id                       reflns_shell
_name.object_id                         Rmerge_I_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save_EXPERIMENTAL

_definition.id                          EXPERIMENTAL
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
    The DICTIONARY group encompassing the CORE experimental data defined
    and used with in the Crystallographic Information Framework (CIF).
;
_name.category_id                       CIF_CORE
_name.object_id                         EXPERIMENTAL

save_


save_EXPERIMENTS

_definition.id                          EXPERIMENTS
_definition.scope                       Category
_definition.class                       Ref-loop
_definition.update                      2013-09-08
_description.text                       
;
    This category is designed specifically to facilitate studies
    involving multiple sets of experiments and their associated data
    values. The data items are defined within the EXPTL category.
    This category class is only used in an instance document when
    there is more than one experiment encompassed by the category
    of EXPTL items. When this is the case each set of EXPTL data,
    one set per experiment, is enclosed in its own save frame.
    In the instance document these are referred to as a loop of
    the item _experiments.key.  See a typical example below.
    When only one set of experimental data exists the EXPTL items
    need not be enclosed in a save frame and the reference loop is
    unnecessary.
;
_name.category_id                       EXPERIMENTAL
_name.object_id                         EXPERIMENTS
_category.key_id                        '_experiments.key'
_category.key_list ['_experiments.key']
loop_
  _description_example.case
         
;
     In an instance document this category is typically invoked as
 
            loop_ _experiments.key
                           ${"frame":"exptl_blue"}$
                           ${"frame":"exptl_red"}$
; 

save_


save__experiments.key

_definition.id                          '_experiments.key'
loop_
  _alias.definition_id
         '_experiments.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Unique key to a set of save frames in a looped list.
;
_name.category_id                       experiments
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Ref-table
_type.contents                          Name
loop_
  _description_example.case
         '${"frame":phase1}$' 

save_


save_EXPTL

_definition.id                          EXPTL
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to specify the experimental work
     prior to diffraction measurements. These include crystallization
     crystal measurements and absorption-correction techniques used..
;
_name.category_id                       EXPERIMENTS
_name.object_id                         EXPTL

save_


save__exptl.crystals_number

_definition.id                          '_exptl.crystals_number'
loop_
  _alias.definition_id
         '_exptl.crystals_number'      
         '_exptl_crystals_number' 
_definition.update                      2012-11-22
_description.text                       
;
     Total number of crystals used in the measurement of intensities.
;
_name.category_id                       exptl
_name.object_id                         crystals_number
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      1:
_enumeration.default                    1

save_


save__exptl.id

_definition.id                          '_exptl.id'
loop_
  _alias.definition_id
         '_exptl.id' 
_definition.update                      2012-11-22
_description.text                       
;
     Code identifying an experiment if there are multiple sets of
     experimental data. See _experiments.key.
;
_name.category_id                       exptl
_name.object_id                         id
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__exptl.method

_definition.id                          '_exptl.method'
loop_
  _alias.definition_id
         '_exptl.method' 
_definition.update                      2014-06-12
_description.text                       
;
     The method used in the experiment.
;
_name.category_id                       exptl
_name.object_id                         method
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'single-crystal x-ray diffraction'      
         'single-crystal neutron diffraction'    
         'single-crystal electron diffraction'   
         'fiber x-ray diffraction'     
         'fiber neutron diffraction'   
         'fiber electron diffraction'  
         'single-crystal joint x-ray and neutron diffraction'        
         'single-crystal joint x-ray and electron diffraction'       
         'solution nmr'      
         'solid-state nmr'   
         'theoretical model'           
         other 

save_


save__exptl.method_details

_definition.id                          '_exptl.method_details'
loop_
  _alias.definition_id
         '_exptl.method_details' 
_definition.update                      2014-06-12
_description.text                       
;
     A description of special aspects of the experimental method.
;
_name.category_id                       exptl
_name.object_id                         method_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         '29 structures'     
         'minimized average structure' 

save_


save__exptl.special_details

_definition.id                          '_exptl.special_details'
loop_
  _alias.definition_id
         '_exptl.special_details'      
         '_exptl_special_details'      
         '_exptl.details' 
_definition.update                      2012-11-22
_description.text                       
;
     Details of the experiment prior to intensity measurement.
     See also _exptl_crystal.preparation
;
_name.category_id                       exptl
_name.object_id                         special_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__exptl.transmission_factor_max

_definition.id                          '_exptl.transmission_factor_max'
loop_
  _alias.definition_id
         '_exptl.transmission_factor_max'        
         '_exptl_transmission_factor_max' 
_definition.update                      2013-04-11
_description.text                       
;
     The calculated maximum value of the transmission factor for
     the specimen. Its value does not include the effects of
     absorption in the specimen mount. The presence of this
     item does not imply that the structure factors have been
     corrected for absorption. For the applied correction see
     _exptl_absorpt.correction_T_max.
;
_name.category_id                       exptl
_name.object_id                         transmission_factor_max
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__exptl.transmission_factor_min

_definition.id                          '_exptl.transmission_factor_min'
loop_
  _alias.definition_id
         '_exptl.transmission_factor_min'        
         '_exptl_transmission_factor_min' 
_definition.update                      2013-04-11
_description.text                       
;
     The calculated minimum value of the transmission factor for
     the specimen. Its value does not include the effects of
     absorption in the specimen mount. The presence of this
     item does not imply that the structure factors have been
     corrected for absorption. For the applied correction see
     _exptl_absorpt.correction_T_max.
;
_name.category_id                       exptl
_name.object_id                         transmission_factor_min
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save_CELL

_definition.id                          CELL
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe the parameters of
     the crystal unit cell and their measurement.
;
_name.category_id                       EXPTL
_name.object_id                         CELL

save_


save__cell.atomic_mass

_definition.id                          '_cell.atomic_mass'
loop_
  _alias.definition_id
         '_cell.atomic_mass' 
_definition.update                      2012-11-22
_description.text                       
;
     Atomic mass of the contents of the unit cell. This calculated
     from the atom sites present in the ATOM_TYPE list, rather than
     the ATOM_SITE lists of atoms in the refined model.
;
_name.category_id                       cell
_name.object_id                         atomic_mass
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             dalton
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    mass = 0.
 
    Loop t as atom_type  {
 
                   mass += t.number_in_cell * t.atomic_mass
    }
      _cell.atomic_mass = mass
; 

save_


save__cell.formula_units_Z

_definition.id                          '_cell.formula_units_Z'
loop_
  _alias.definition_id
         '_cell.formula_units_Z'       
         '_cell_formula_units_Z' 
_definition.update                      2012-11-22
_description.text                       
;
     The number of the formula units in the unit cell as specified
     by _chemical_formula.structural, _chemical_formula.moiety or
     _chemical_formula.sum.
;
_name.category_id                       cell
_name.object_id                         formula_units_Z
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Count
_enumeration.range                      1:

save_


save__cell.metric_tensor

_definition.id                          '_cell.metric_tensor'
loop_
  _alias.definition_id
         '_cell.metric_tensor' 
_definition.update                      2012-11-22
_description.text                       
;
     The direct space (covariant) metric tensor used to transform
     vectors and coordinates from real (direct) to reciprocal space.
;
_name.category_id                       cell
_name.object_id                         metric_tensor
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     with v  as  cell_vector
 
           _cell.metric_tensor = [[ v.a*v.a, v.a*v.b, v.a*v.c ],
                                  [ v.b*v.a, v.b*v.b, v.b*v.c ],
                                  [ v.c*v.a, v.c*v.b, v.c*v.c ]]
; 

save_


save__cell.orthogonal_matrix

_definition.id                          '_cell.orthogonal_matrix'
loop_
  _alias.definition_id
         '_cell.orthogonal_matrix' 
_definition.update                      2012-11-22
_description.text                       
;
     Orthogonal matrix of the crystal unit cell. Definition uses
     Rollet's axial assignments with cell vectors a,b,c aligned
     with orthogonal axes X,Y,Z so that c||Z and b in plane YZ.
;
_name.category_id                       cell
_name.object_id                         orthogonal_matrix
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With p  as  cell_length
     With q  as  cell_angle
     With r  as  cell_reciprocal_angle
 
    _cell.orthogonal_matrix =   [
          [  p.a*Sind(q.beta)*Sind(r.gamma),                 0,   0 ],
          [ -p.a*Sind(q.beta)*Cosd(r.gamma), p.b*Sind(q.alpha),   0 ],
          [  p.a*Cosd(q.beta),               p.b*Cosd(q.alpha), p.c ]]
; 

save_


save__cell.special_details

_definition.id                          '_cell.special_details'
loop_
  _alias.definition_id
         '_cell.special_details'       
         '_cell_special_details'       
         '_cell.details' 
_definition.update                      2012-11-22
_description.text                       
;
     Description of special aspects of the cell choice, noting
     possible alternative settings.
;
_name.category_id                       cell
_name.object_id                         special_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__cell.volume

_definition.id                          '_cell.volume'
loop_
  _alias.definition_id
         '_cell.volume'      
         '_cell_volume' 
_definition.update                      2013-03-07
_description.text                       
;
     Volume of the crystal unit cell.
;
_name.category_id                       cell
_name.object_id                         volume
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_cubed
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
      With v  as  cell_vector
 
      _cell.volume =  v.a * ( v.b ^ v.c )
; 

save_


save__cell.volume_su

_definition.id                          '_cell.volume_su'
loop_
  _alias.definition_id
         '_cell.volume_su'   
         '_cell_volume_su'   
         '_cell.volume_esd' 
_definition.update                      2014-06-08
_description.text                       
;
     Standard uncertainty of the volume of the crystal unit cell.
;
_name.category_id                       cell
_name.object_id                         volume_su
_name.linked_item_id                    '_cell.volume'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_cubed

save_


save_CELL_ANGLE

_definition.id                          CELL_ANGLE
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe the angles between
     the axes in the crystal unit cell.
;
_name.category_id                       CELL
_name.object_id                         CELL_ANGLE

save_


save__cell_angle.alpha

_definition.id                          '_cell_angle.alpha'
loop_
  _alias.definition_id
         '_cell_angle.alpha'           
         '_cell_angle_alpha'           
         '_cell.angle_alpha' 
_name.category_id                       cell_angle
_name.object_id                         alpha
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     The angle between the bounding cell axes.
;
_enumeration.range                      0.0:180.0
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             degrees
_enumeration.default                    90.0

save_


save__cell_angle.alpha_su

_definition.id                          '_cell_angle.alpha_su'
loop_
  _alias.definition_id
         '_cell_angle.alpha_su'        
         '_cell_angle_alpha_su'        
         '_cell.angle_alpha_esd' 
_name.category_id                       cell_angle
_name.object_id                         alpha_su
_name.linked_item_id                    '_cell_angle.alpha'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty of the angle between the bounding cell axes.
;
_enumeration.range                      0.0:180.0
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             degrees
_enumeration.default                    90.0

save_


save__cell_angle.beta

_definition.id                          '_cell_angle.beta'
loop_
  _alias.definition_id
         '_cell_angle.beta'  
         '_cell_angle_beta'  
         '_cell.angle_beta' 
_name.category_id                       cell_angle
_name.object_id                         beta
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     The angle between the bounding cell axes.
;
_enumeration.range                      0.0:180.0
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             degrees
_enumeration.default                    90.0

save_


save__cell_angle.beta_su

_definition.id                          '_cell_angle.beta_su'
loop_
  _alias.definition_id
         '_cell_angle.beta_su'         
         '_cell_angle_beta_su'         
         '_cell.angle_beta_esd' 
_name.category_id                       cell_angle
_name.object_id                         beta_su
_name.linked_item_id                    '_cell_angle.beta'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty of the angle between the bounding cell axes.
;
_enumeration.range                      0.0:180.0
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             degrees
_enumeration.default                    90.0

save_


save__cell_angle.gamma

_definition.id                          '_cell_angle.gamma'
loop_
  _alias.definition_id
         '_cell_angle.gamma'           
         '_cell_angle_gamma'           
         '_cell.angle_gamma' 
_name.category_id                       cell_angle
_name.object_id                         gamma
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     The angle between the bounding cell axes.
;
_enumeration.range                      0.0:180.0
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             degrees
_enumeration.default                    90.0

save_


save__cell_angle.gamma_su

_definition.id                          '_cell_angle.gamma_su'
loop_
  _alias.definition_id
         '_cell_angle.gamma_su'        
         '_cell_angle_gamma_su'        
         '_cell.angle_gamma_esd' 
_name.category_id                       cell_angle
_name.object_id                         gamma_su
_name.linked_item_id                    '_cell_angle.gamma'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty of the angle between the bounding cell axes.
;
_enumeration.range                      0.0:180.0
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             degrees
_enumeration.default                    90.0

save_


save_CELL_LENGTH

_definition.id                          CELL_LENGTH
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe the lengths of
     the axes in the crystal unit cell.
;
_name.category_id                       CELL
_name.object_id                         CELL_LENGTH

save_


save__cell_length.a

_definition.id                          '_cell_length.a'
loop_
  _alias.definition_id
         '_cell_length.a'    
         '_cell_length_a'    
         '_cell.length_a' 
_name.category_id                       cell_length
_name.object_id                         a
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     The length of each cell axis.
;
_enumeration.range                      1.:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstroms

save_


save__cell_length.a_su

_definition.id                          '_cell_length.a_su'
loop_
  _alias.definition_id
         '_cell_length.a_su'           
         '_cell_length_a_su'           
         '_cell.length_a_esd' 
_name.category_id                       cell_length
_name.object_id                         a_su
_name.linked_item_id                    '_cell_length.a'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty of the length of each cell axis.
;
_enumeration.range                      0.:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstroms
_enumeration.default                    0.0

save_


save__cell_length.b

_definition.id                          '_cell_length.b'
loop_
  _alias.definition_id
         '_cell_length.b'    
         '_cell_length_b'    
         '_cell.length_b' 
_name.category_id                       cell_length
_name.object_id                         b
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     The length of each cell axis.
;
_enumeration.range                      1.:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstroms

save_


save__cell_length.b_su

_definition.id                          '_cell_length.b_su'
loop_
  _alias.definition_id
         '_cell_length.b_su'           
         '_cell_length_b_su'           
         '_cell.length_b_esd' 
_name.category_id                       cell_length
_name.object_id                         b_su
_name.linked_item_id                    '_cell_length.b'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty of the length of each cell axis.
;
_enumeration.range                      0.:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstroms
_enumeration.default                    0.0

save_


save__cell_length.c

_definition.id                          '_cell_length.c'
loop_
  _alias.definition_id
         '_cell_length.c'    
         '_cell_length_c'    
         '_cell.length_c' 
_name.category_id                       cell_length
_name.object_id                         c
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     The length of each cell axis.
;
_enumeration.range                      1.:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstroms

save_


save__cell_length.c_su

_definition.id                          '_cell_length.c_su'
loop_
  _alias.definition_id
         '_cell_length.c_su'           
         '_cell_length_c_su'           
         '_cell.length_c_esd' 
_name.category_id                       cell_length
_name.object_id                         c_su
_name.linked_item_id                    '_cell_length.c'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty of the length of each cell axis.
;
_enumeration.range                      0.:
_type.source                            Recorded
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstroms
_enumeration.default                    0.0

save_


save_CELL_MEASUREMENT

_definition.id                          CELL_MEASUREMENT
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe the angles between
     the axes in the crystal unit cell.
;
_name.category_id                       CELL
_name.object_id                         CELL_MEASUREMENT

save_


save__cell_measurement.pressure

_definition.id                          '_cell_measurement.pressure'
loop_
  _alias.definition_id
         '_cell_measurement.pressure'  
         '_cell_measurement_pressure' 
_definition.update                      2012-11-22
_description.text                       
;
     The pressure at which the unit-cell parameters were measured
     (not the pressure used to synthesize the sample).
;
_name.category_id                       cell_measurement
_name.object_id                         pressure
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kilopascals

save_


save__cell_measurement.pressure_su

_definition.id                          '_cell_measurement.pressure_su'
loop_
  _alias.definition_id
         '_cell_measurement.pressure_su'         
         '_cell_measurement_pressure_su'         
         '_cell_measurement.pressure_esd' 
_definition.update                      2014-06-08
_description.text                       
;
     The standard uncertainty value that the temperature of
     the pressure at which the unit-cell parameters were measured
;
_name.category_id                       cell_measurement
_name.object_id                         pressure_su
_name.linked_item_id                    '_cell_measurement.pressure'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kilopascals

save_


save__cell_measurement.radiation

_definition.id                          '_cell_measurement.radiation'
loop_
  _alias.definition_id
         '_cell_measurement.radiation'           
         '_cell_measurement_radiation' 
_definition.update                      2012-11-22
_description.text                       
;
     Description of the radiation used to measure the unit-cell data.
;
_name.category_id                       cell_measurement
_name.object_id                         radiation
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         neutron   
         'X-ray tube'        
         synchrotron 

save_


save__cell_measurement.reflns_used

_definition.id                          '_cell_measurement.reflns_used'
loop_
  _alias.definition_id
         '_cell_measurement.reflns_used'         
         '_cell_measurement_reflns_used' 
_definition.update                      2012-11-22
_description.text                       
;
     Total number of reflections used to determine the unit cell.
     The reflections may be specified as cell_measurement_refln items.
;
_name.category_id                       cell_measurement
_name.object_id                         reflns_used
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Count
_enumeration.range                      3:

save_


save__cell_measurement.temperature

_definition.id                          '_cell_measurement.temperature'
loop_
  _alias.definition_id
         '_cell_measurement.temperature'         
         '_cell_measurement_temperature'         
         '_cell_measurement_temp'      
         '_cell_measurement.temp' 
_definition.update                      2012-11-22
_description.text                       
;
     The temperature at which the unit-cell parameters were measured
     (not the temperature of synthesis).
;
_name.category_id                       cell_measurement
_name.object_id                         temperature
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__cell_measurement.temperature_su

_definition.id                          '_cell_measurement.temperature_su'
loop_
  _alias.definition_id
         '_cell_measurement.temperature_su'      
         '_cell_measurement_temp_su'   
         '_cell_measurement.temp_esd' 
_definition.update                      2012-11-22
_description.text                       
;
     The standard uncertainty value that the temperature of
      the unit-cell parameters were measured
;
_name.category_id                       cell_measurement
_name.object_id                         temperature_su
_name.linked_item_id                    '_cell_measurement.temperature'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__cell_measurement.theta_max

_definition.id                          '_cell_measurement.theta_max'
loop_
  _alias.definition_id
         '_cell_measurement.theta_max'           
         '_cell_measurement_theta_max' 
_definition.update                      2012-11-22
_description.text                       
;
     Maximum theta scattering angle of reflections used to measure
     the crystal unit cell.
;
_name.category_id                       cell_measurement
_name.object_id                         theta_max
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:90.0
_units.code                             degrees

save_


save__cell_measurement.theta_min

_definition.id                          '_cell_measurement.theta_min'
loop_
  _alias.definition_id
         '_cell_measurement.theta_min'           
         '_cell_measurement_theta_min' 
_definition.update                      2012-11-22
_description.text                       
;
     Minimum theta scattering angle of reflections used to measure
     the crystal unit cell.
;
_name.category_id                       cell_measurement
_name.object_id                         theta_min
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:90.0
_units.code                             degrees

save_


save__cell_measurement.wavelength

_definition.id                          '_cell_measurement.wavelength'
loop_
  _alias.definition_id
         '_cell_measurement.wavelength'          
         '_cell_measurement_wavelength' 
_definition.update                      2012-11-22
_description.text                       
;
     Wavelength of the radiation used to measure the unit cell.
     If this is not specified, the wavelength is assumed to be the
     same as that given in _diffrn_radiation_wavelength.value
;
_name.category_id                       cell_measurement
_name.object_id                         wavelength
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save_CELL_MEASUREMENT_REFLN

_definition.id                          CELL_MEASUREMENT_REFLN
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to describe the reflection data
     used in the measurement of the crystal unit cell.
;
_name.category_id                       CELL_MEASUREMENT
_name.object_id                         CELL_MEASUREMENT_REFLN
_category.key_id                        '_cell_measurement_refln.key'
_category.key_list ['_cell_measurement_refln.index_h'  
                   '_cell_measurement_refln.index_k'  
                   '_cell_measurement_refln.index_l']

save_


save__cell_measurement_refln.hkl

_definition.id                          '_cell_measurement_refln.hkl'
loop_
  _alias.definition_id
         '_cell_measurement_refln.hkl' 
_definition.update                      2012-11-22
_description.text                       
;
     Miller indices of a reflection used to measure the unit cell.
;
_name.category_id                       cell_measurement_refln
_name.object_id                         hkl
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With c  as  cell_measurement_refln
 
     _cell_measurement_refln.hkl = [c.index_h, c.index_k, c.index_l]
; 

save_


save__cell_measurement_refln.index_h

_definition.id                          '_cell_measurement_refln.index_h'
loop_
  _alias.definition_id
         '_cell_measurement_refln.index_h'       
         '_cell_measurement_refln_index_h' 
_name.category_id                       cell_measurement_refln
_name.object_id                         index_h
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__cell_measurement_refln.index_k

_definition.id                          '_cell_measurement_refln.index_k'
loop_
  _alias.definition_id
         '_cell_measurement_refln.index_k'       
         '_cell_measurement_refln_index_k' 
_name.category_id                       cell_measurement_refln
_name.object_id                         index_k
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__cell_measurement_refln.index_l

_definition.id                          '_cell_measurement_refln.index_l'
loop_
  _alias.definition_id
         '_cell_measurement_refln.index_l'       
         '_cell_measurement_refln_index_l' 
_name.category_id                       cell_measurement_refln
_name.object_id                         index_l
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__cell_measurement_refln.key

_definition.id                          '_cell_measurement_refln.key'
loop_
  _alias.definition_id
         '_cell_measurement_refln.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of CELL_MEASUREMENT_REFLN items
     in a looped list.
;
_name.category_id                       cell_measurement_refln
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Integer
loop_
  _method.purpose
  _method.expression
         Evaluation          '          _cell_measurement_refln.key = _cell_measurement_refln.hkl'

save_


save__cell_measurement_refln.theta

_definition.id                          '_cell_measurement_refln.theta'
loop_
  _alias.definition_id
         '_cell_measurement_refln.theta'         
         '_cell_measurement_refln_theta' 
_definition.update                      2012-11-22
_description.text                       
;
     Theta angle of reflection used to measure the crystal unit cell.
;
_name.category_id                       cell_measurement_refln
_name.object_id                         theta
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:90.0
_units.code                             degrees

save_


save_CELL_RECIPROCAL

_definition.id                          CELL_RECIPROCAL
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe the unit cell data
     in reciprocal space.
;
_name.category_id                       CELL
_name.object_id                         CELL_RECIPROCAL

save_


save__cell_reciprocal.convert_Uij_to_betaij

_definition.id                          '_cell_reciprocal.convert_Uij_to_betaij'
loop_
  _alias.definition_id
         '_cell_reciprocal.convert_Uij_to_betaij' 
_definition.update                      2013-04-28
_description.text                       
;
     The reciprocal space matrix for converting the U(ij) matrix of
     atomic displacement parameters to a dimensionless beta(IJ) matrix.
     The adp factor in a structure factor expression:
 
     t = exp -2pi**2 ( U11    h h a* a* + ...... 2 U23    k l b* c* )
     t = exp - 0.25  ( B11    h h a* a* + ...... 2 B23    k l b* c* )
       = exp -       ( beta11 h h + ............ 2 beta23 k l )
 
    The conversion of the U or B matrices to the beta matrix
 
         beta =   C U C   =    C B C /8pi**2
 
    where C is conversion matrix defined here.
;
_name.category_id                       cell_reciprocal
_name.object_id                         convert_Uij_to_betaij
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    With r  as  cell_reciprocal_length
 
    _cell_reciprocal.convert_Uij_to_betaij = \
                             1.4142 * Pi * Matrix([[ r.a, 0, 0 ],
                                                   [ 0, r.b, 0 ],
                                                   [ 0, 0, r.c ]])
; 

save_


save__cell_reciprocal.convert_Uiso_to_Uij

_definition.id                          '_cell_reciprocal.convert_Uiso_to_Uij'
loop_
  _alias.definition_id
         '_cell_reciprocal.convert_Uiso_to_Uij' 
_definition.update                      2013-04-28
_description.text                       
;
     The reciprocal space matrix for converting the isotropic Uiso
     atomic displacement parameter to the anisotropic matrix Uij.
 
                       | 1            cos(gamma*)   cos(beta*)  |
      U[i,j]  = Uiso * | cos(gamma*)  1             cos(alpha*) |
                       | cos(beta*)   cos(alpha*)   1           |
 
;
_name.category_id                       cell_reciprocal
_name.object_id                         convert_Uiso_to_Uij
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    With r  as  cell_reciprocal_angle
 
    _cell_reciprocal.convert_Uiso_to_Uij = \
                          [[ 1., Cosd(r.gamma), Cosd(r.beta)  ],
                           [ Cosd(r.gamma), 1., Cosd(r.alpha) ],
                           [ Cosd(r.beta), Cosd(r.alpha), 1.  ]]
; 

save_


save__cell_reciprocal.metric_tensor

_definition.id                          '_cell_reciprocal.metric_tensor'
loop_
  _alias.definition_id
         '_cell_reciprocal.metric_tensor' 
_definition.update                      2012-11-22
_description.text                       
;
     The reciprocal (contravariant) metric tensor used to transform
     vectors and coordinates from reciprocal space to real (direct)
     space.
;
_name.category_id                       cell_reciprocal
_name.object_id                         metric_tensor
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     with r  as  cell_reciprocal_vector
 
    _cell_reciprocal.metric_tensor = [[ r.a*r.a, r.a*r.b, r.a*r.c ],
                                      [ r.b*r.a, r.b*r.b, r.b*r.c ],
                                      [ r.c*r.a, r.c*r.b, r.c*r.c ]]
; 

save_


save__cell_reciprocal.orthogonal_matrix

_definition.id                          '_cell_reciprocal.orthogonal_matrix'
loop_
  _alias.definition_id
         '_cell_reciprocal.orthogonal_matrix' 
_definition.update                      2012-11-22
_description.text                       
;
     Orthogonal matrix of the reciprocal space. The matrix may be
     used to transform the non-orthogonal vector h = (h,k,l) into
     the orthogonal indices p = (p,q,r)
 
                     M h = p
;
_name.category_id                       cell_reciprocal
_name.object_id                         orthogonal_matrix
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _cell_reciprocal.orthogonal_matrix  =  Inverse(
 
                           Transpose( _cell.orthogonal_matrix ))
; 

save_


save_CELL_RECIPROCAL_ANGLE

_definition.id                          CELL_RECIPROCAL_ANGLE
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe the unit cell angles
     in reciprocal space.
;
_name.category_id                       CELL_RECIPROCAL
_name.object_id                         CELL_RECIPROCAL_ANGLE

save_


save__cell_reciprocal_angle.alpha

_definition.id                          '_cell_reciprocal_angle.alpha'
loop_
  _alias.definition_id
         '_cell_reciprocal_angle.alpha'          
         '_cell_reciprocal_angle_alpha'          
         '_cell.reciprocal_angle_alpha' 
_definition.update                      2013-01-18
_description.text                       
;
     Reciprocal of the angle between _cell_length.b and _cell_length.c.
     Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
          New York: John Wiley & Sons Inc.
;
_name.category_id                       cell_reciprocal_angle
_name.object_id                         alpha
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:180.
_units.code                             degrees
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With c as cell_angle
 
    _cell_reciprocal_angle.alpha = Acosd(
    (Cosd(c.beta)*Cosd(c.gamma)-Cosd(c.alpha))/(Sind(c.beta)*Sind(c.gamma)))
; 

save_


save__cell_reciprocal_angle.alpha_su

_definition.id                          '_cell_reciprocal_angle.alpha_su'
loop_
  _alias.definition_id
         '_cell_reciprocal_angle.alpha_su'       
         '_cell_reciprocal_angle_alpha_su'       
         '_cell.reciprocal_angle_alpha_esd' 
_definition.update                      2013-01-18
_description.text                       
;
     Standard Uncertainty of the
     Reciprocal of the angle between _cell_length.b and _cell_length.c.
;
_name.category_id                       cell_reciprocal_angle
_name.object_id                         alpha_su
_name.linked_item_id                    '_cell_reciprocal_angle.alpha'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:180.
_units.code                             degrees

save_


save__cell_reciprocal_angle.beta

_definition.id                          '_cell_reciprocal_angle.beta'
loop_
  _alias.definition_id
         '_cell_reciprocal_angle.beta'           
         '_cell_reciprocal_angle_beta'           
         '_cell.reciprocal_angle_beta' 
_definition.update                      2013-01-18
_description.text                       
;
     Reciprocal of the angle between _cell_length.a and _cell_length.c.
     Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
          New York: John Wiley & Sons Inc.
;
_name.category_id                       cell_reciprocal_angle
_name.object_id                         beta
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:180.
_units.code                             degrees
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With c as cell_angle
 
    _cell_reciprocal_angle.beta = Acosd(
    (Cosd(c.alpha)*Cosd(c.gamma)-Cosd(c.beta))/(Sind(c.alpha)*Sind(c.gamma)))
; 

save_


save__cell_reciprocal_angle.beta_su

_definition.id                          '_cell_reciprocal_angle.beta_su'
loop_
  _alias.definition_id
         '_cell_reciprocal_angle.beta_su'        
         '_cell_reciprocal_angle_beta_su'        
         '_cell.reciprocal_angle_beta_esd' 
_definition.update                      2013-01-18
_description.text                       
;
     Standard Uncertainty of the
     Reciprocal of the angle between _cell_length.a and _cell_length.c.
;
_name.category_id                       cell_reciprocal_angle
_name.object_id                         beta_su
_name.linked_item_id                    '_cell_reciprocal_angle.beta'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:180.
_units.code                             degrees

save_


save__cell_reciprocal_angle.gamma

_definition.id                          '_cell_reciprocal_angle.gamma'
loop_
  _alias.definition_id
         '_cell_reciprocal_angle.gamma'          
         '_cell_reciprocal_angle_gamma'          
         '_cell.reciprocal_angle_gamma' 
_definition.update                      2013-01-18
_description.text                       
;
     Reciprocal of the angle between _cell_length.a and _cell_length.b.
     Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360.
          New York: John Wiley & Sons Inc.
;
_name.category_id                       cell_reciprocal_angle
_name.object_id                         gamma
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:180.
_units.code                             degrees
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With c as cell_angle
 
    _cell_reciprocal_angle.gamma = Acosd(
    (Cosd(c.alpha)*Cosd(c.beta)-Cosd(c.gamma))/(Sind(c.alpha)*Sind(c.beta)))
; 

save_


save__cell_reciprocal_angle.gamma_su

_definition.id                          '_cell_reciprocal_angle.gamma_su'
loop_
  _alias.definition_id
         '_cell_reciprocal_angle.gamma_su'       
         '_cell_reciprocal_angle_gamma_su'       
         '_cell.reciprocal_angle_gamma_esd' 
_definition.update                      2013-01-18
_description.text                       
;
     Standard Uncertainty of the
     Reciprocal of the angle between _cell_length.a and _cell_length.b.
;
_name.category_id                       cell_reciprocal_angle
_name.object_id                         gamma_su
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:180.
_units.code                             degrees

save_


save_CELL_RECIPROCAL_LENGTH

_definition.id                          CELL_RECIPROCAL_LENGTH
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe the unit cell lengths
     in reciprocal space.
;
_name.category_id                       CELL_RECIPROCAL
_name.object_id                         CELL_RECIPROCAL_LENGTH

save_


save__cell_reciprocal_length.a

_definition.id                          '_cell_reciprocal_length.a'
loop_
  _alias.definition_id
         '_cell_reciprocal_length.a'   
         '_cell_reciprocal_length_a'   
         '_cell.reciprocal_length_a' 
_definition.update                      2012-11-22
_description.text                       
;
     Reciprocal of the _cell_length.a.
;
_name.category_id                       cell_reciprocal_length
_name.object_id                         a
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             reciprocal_angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _cell_reciprocal_length.a = Norm ( _cell_reciprocal_vector.a )
; 

save_


save__cell_reciprocal_length.a_su

_definition.id                          '_cell_reciprocal_length.a_su'
loop_
  _alias.definition_id
         '_cell_reciprocal_length.a_su'          
         '_cell_reciprocal_length_a_su'          
         '_cell.reciprocal_length_a_esd' 
_definition.update                      2012-11-22
_description.text                       
;
     Standard Uncertainty of the reciprocal of the _cell_length.a.
;
_name.category_id                       cell_reciprocal_length
_name.object_id                         a_su
_name.linked_item_id                    '_cell_reciprocal_length.a'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             reciprocal_angstroms

save_


save__cell_reciprocal_length.b

_definition.id                          '_cell_reciprocal_length.b'
loop_
  _alias.definition_id
         '_cell_reciprocal_length.b'   
         '_cell_reciprocal_length_b'   
         '_cell.reciprocal_length_b' 
_definition.update                      2012-11-22
_description.text                       
;
     Reciprocal of the _cell_length.b.
;
_name.category_id                       cell_reciprocal_length
_name.object_id                         b
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             reciprocal_angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _cell_reciprocal_length.b = Norm ( _cell_reciprocal_vector.b )
; 

save_


save__cell_reciprocal_length.b_su

_definition.id                          '_cell_reciprocal_length.b_su'
loop_
  _alias.definition_id
         '_cell_reciprocal_length.b_su'          
         '_cell_reciprocal_length_b_su'          
         '_cell.reciprocal_length_b_esd' 
_definition.update                      2012-11-22
_description.text                       
;
     Standard Uncertainty of the reciprocal of the _cell_length.b.
;
_name.category_id                       cell_reciprocal_length
_name.object_id                         b_su
_name.linked_item_id                    '_cell_reciprocal_length.b'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             reciprocal_angstroms

save_


save__cell_reciprocal_length.c

_definition.id                          '_cell_reciprocal_length.c'
loop_
  _alias.definition_id
         '_cell_reciprocal_length.c'   
         '_cell_reciprocal_length_c'   
         '_cell.reciprocal_length_c' 
_definition.update                      2012-11-22
_description.text                       
;
     Reciprocal of the _cell_length.c.
;
_name.category_id                       cell_reciprocal_length
_name.object_id                         c
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             reciprocal_angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _cell_reciprocal_length.c = Norm ( _cell_reciprocal_vector.c )
; 

save_


save__cell_reciprocal_length.c_su

_definition.id                          '_cell_reciprocal_length.c_su'
loop_
  _alias.definition_id
         '_cell_reciprocal_length.c_su'          
         '_cell_reciprocal_length_c_su'          
         '_cell.reciprocal_length_c_esd' 
_definition.update                      2012-11-22
_description.text                       
;
     Standard Uncertainty of the reciprocal of the _cell_length.c.
;
_name.category_id                       cell_reciprocal_length
_name.object_id                         c_su
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             reciprocal_angstroms

save_


save_CELL_RECIPROCAL_VECTOR

_definition.id                          CELL_RECIPROCAL_VECTOR
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe the unit cell vectors
     in reciprocal space.
;
_name.category_id                       CELL_RECIPROCAL
_name.object_id                         CELL_RECIPROCAL_VECTOR

save_


save__cell_reciprocal_vector.a

_definition.id                          '_cell_reciprocal_vector.a'
loop_
  _alias.definition_id
         '_cell_reciprocal_vector.a' 
_definition.update                      2012-11-22
_description.text                       
;
     Reciprocal of the _cell_vector.a.
;
_name.category_id                       cell_reciprocal_vector
_name.object_id                         a
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With c  as  cell_vector
 
    _cell_reciprocal_vector.a = c.b ^ c.c / _cell.volume
; 

save_


save__cell_reciprocal_vector.b

_definition.id                          '_cell_reciprocal_vector.b'
loop_
  _alias.definition_id
         '_cell_reciprocal_vector.b' 
_definition.update                      2012-11-22
_description.text                       
;
     Reciprocal of the _cell_vector.b.
;
_name.category_id                       cell_reciprocal_vector
_name.object_id                         b
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With c  as  cell_vector
 
    _cell_reciprocal_vector.b = c.c ^ c.a / _cell.volume
; 

save_


save__cell_reciprocal_vector.c

_definition.id                          '_cell_reciprocal_vector.c'
loop_
  _alias.definition_id
         '_cell_reciprocal_vector.c' 
_definition.update                      2012-11-22
_description.text                       
;
     Reciprocal of the _cell_vector.c.
;
_name.category_id                       cell_reciprocal_vector
_name.object_id                         c
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With c  as  cell_vector
 
    _cell_reciprocal_vector.c = c.a ^ c.b / _cell.volume
; 

save_


save_CELL_VECTOR

_definition.id                          CELL_VECTOR
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe the axial vectors of
     the crystal unit cell.
;
_name.category_id                       CELL
_name.object_id                         CELL_VECTOR

save_


save__cell_vector.a

_definition.id                          '_cell_vector.a'
loop_
  _alias.definition_id
         '_cell_vector.a' 
_definition.update                      2012-11-22
_description.text                       
;
     The cell vector along the x axis.
;
_name.category_id                       cell_vector
_name.object_id                         a
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _cell_vector.a = _cell.orthogonal_matrix * Matrix([1,0,0])
; 

save_


save__cell_vector.b

_definition.id                          '_cell_vector.b'
loop_
  _alias.definition_id
         '_cell_vector.b' 
_definition.update                      2012-11-22
_description.text                       
;
     The cell vector along the y axis.
;
_name.category_id                       cell_vector
_name.object_id                         b
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _cell_vector.b = _cell.orthogonal_matrix * Matrix([0,1,0])
; 

save_


save__cell_vector.c

_definition.id                          '_cell_vector.c'
loop_
  _alias.definition_id
         '_cell_vector.c' 
_definition.update                      2012-11-22
_description.text                       
;
     The cell vector along the z axis.
;
_name.category_id                       cell_vector
_name.object_id                         c
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _cell_vector.c = _cell.orthogonal_matrix * Matrix([0,0,1])
; 

save_


save_CHEMICAL

_definition.id                          CHEMICAL
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items which describe the composition and
     chemical properties of the compound under study. The formula data
     items must be consistent with the density, unit-cell and Z values.
;
_name.category_id                       EXPTL
_name.object_id                         CHEMICAL

save_


save__chemical.absolute_configuration

_definition.id                          '_chemical.absolute_configuration'
loop_
  _alias.definition_id
         '_chemical.absolute_configuration'      
         '_chemical_absolute_configuration' 
_definition.update                      2012-11-22
_description.text                       
;
     Necessary conditions for this assignment are given by
          Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55,
                       908-915. (http://www.iucr.org/paper?sh0129)
          Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst.
                       33, 1143-1148. (http://www.iucr.org/paper?ks0021)
;
_name.category_id                       chemical
_name.object_id                         absolute_configuration
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         rm        
;       'reference molecule' Absolute configuration established by
         the structure determination of a compound containing a
         chiral reference molecule of known absolute configuration.
;        
         ad        
;       'anomalous dispersion' Absolute configuration established by
         a-d effects in diffraction measurements on the crystal.
;        
         rmad      
;       'rm + ad' Absolute configuration established by the structure
         determination of a compound containing a chiral reference
         molecule of known absolute configuration and confirmed by
         a-d effects in diffraction measurements on the crystal.
;        
         syn       
;       'synthetic' Absolute configuration has not been established
         by anomalous-dispersion effects in diffraction measurements on
         the crystal. The enantiomer has been assigned by reference to
         an unchanging chiral centre in the synthetic procedure.
;        
         unk       
;       'unknown' No firm chemical or a-d evidence for an assignment
         is available. An arbitrary choice of enantiomer has been made.
;        
         .         inapplicable 
_enumeration.default                    .

save_


save__chemical.compound_source

_definition.id                          '_chemical.compound_source'
loop_
  _alias.definition_id
         '_chemical.compound_source'   
         '_chemical_compound_source' 
_definition.update                      2012-11-22
_description.text                       
;
     Description of the source of the compound under study, or of the
     parent  molecule if a simple derivative is studied. This includes
     the place of  discovery for minerals or the actual source of a
     natural product.
;
_name.category_id                       chemical
_name.object_id                         compound_source
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__chemical.enantioexcess_bulk

_definition.id                          '_chemical.enantioexcess_bulk'
loop_
  _alias.definition_id
         '_chemical.enantioexcess_bulk'          
         '_chemical_enantioexcess_bulk' 
_definition.update                      2013-01-18
_description.text                       
;
     The enantioexcess of the bulk material from which the crystals
     were grown. A value of 0.0 indicates the racemate. A value of
     1.0 indicates that the compound is enantiomerically pure.
     Enantioexcess is defined in the IUPAC Recommendations
     (Moss et al., 1996). The composition of the crystal
     and bulk must be the same.
     Ref: Moss G. P. et al. (1996). Basic Terminology of
          Stereochemistry. Pure Appl. Chem., 68, 2193-2222.
          http://www.chem.qmul.ac.uk/iupac/stereo/index.html
;
_name.category_id                       chemical
_name.object_id                         enantioexcess_bulk
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__chemical.enantioexcess_bulk_technique

_definition.id                          '_chemical.enantioexcess_bulk_technique'
loop_
  _alias.definition_id
         '_chemical.enantioexcess_bulk_technique'          
         '_chemical_enantioexcess_bulk_technique' 
_definition.update                      2013-01-18
_description.text                       
;
     Technique used to determine the enantioexcess of the bulk compound.
;
_name.category_id                       chemical
_name.object_id                         enantioexcess_bulk_technique
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         OA        
;    Enantioexcess determined by measurement of the specific rotation
     of the optical activity of the bulk compound in solution.
;        
         CD        
;    Enantioexcess determined by measurement of the visible/near UV
     circular dichroism spectrum of the bulk compound in solution.
;        
         EC        
;    Enantioexcess determined by enantioselective chromatography of
     the bulk compound in solution.
;        
         other     '    Enantioexcess determined by a technique not in this list.'
_enumeration.default                    OA

save_


save__chemical.enantioexcess_crystal

_definition.id                          '_chemical.enantioexcess_crystal'
loop_
  _alias.definition_id
         '_chemical.enantioexcess_crystal'       
         '_chemical_enantioexcess_crystal' 
_definition.update                      2013-01-18
_description.text                       
;
     The enantioexcess of the crystal used for the diffraction
     study. A value of 0.0 indicates the racemate. A value of
     1.0 indicates that the crystal is enantiomerically pure.
     Enantioexcess is defined in the IUPAC Recommendations
     (Moss et al., 1996).
     Ref: Moss G. P. et al. (1996). Basic Terminology of
          Stereochemistry. Pure Appl. Chem., 68, 2193-2222.
          http://www.chem.qmul.ac.uk/iupac/stereo/index.html
;
_name.category_id                       chemical
_name.object_id                         enantioexcess_crystal
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__chemical.enantioexcess_crystal_technique

_definition.id                          '_chemical.enantioexcess_crystal_technique'
loop_
  _alias.definition_id
         '_chemical.enantioexcess_crystal_technique'       
         '_chemical_enantioexcess_crystal_technique' 
_definition.update                      2013-01-18
_description.text                       
;
     Technique used to determine the enantioexcess of the crystal.
;
_name.category_id                       chemical
_name.object_id                         enantioexcess_crystal_technique
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         CD        
;    Enantioexcess determined by measurement of the visible/near UV
     circular dichroism spectrum of the crystal taken into solution.
;        
         EC        
;    Enantioexcess determined by enantioselective chromatography of
     the crystal taken into solution.
;        
         other     '    Enantioexcess determined by a technique not in this list.'
_enumeration.default                    CD

save_


save__chemical.identifier_inchi

_definition.id                          '_chemical.identifier_inchi'
loop_
  _alias.definition_id
         '_chemical.identifier_inchi'  
         '_chemical_identifier_inchi' 
_definition.update                      2013-01-18
_description.text                       
;
     The IUPAC International Chemical Identifier (InChI) is a
     textual identifier for chemical substances, designed to provide
     a standard and human-readable way to encode molecular information
     and to facilitate the search for such information in databases
     and on the web.
     Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14.
          http://www.iupac.org/inchi/
;
_name.category_id                       chemical
_name.object_id                         identifier_inchi
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
  _description_example.detail
         "InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H'"           naphthalene

save_


save__chemical.identifier_inchi_key

_definition.id                          '_chemical.identifier_inchi_key'
loop_
  _alias.definition_id
         '_chemical.identifier_inchi_key'        
         '_chemical_identifier_inchi_key' 
_definition.update                      2013-01-18
_description.text                       
;
     The InChIKey is a compact hashed version of the full InChI
     (IUPAC International Chemical Identifier), designed to allow
     for easy web searches of chemical compounds. See
     http://www.iupac.org/inchi/
;
_name.category_id                       chemical
_name.object_id                         identifier_inchi_key
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
  _description_example.detail
         InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG      codeine 

save_


save__chemical.identifier_inchi_version

_definition.id                          '_chemical.identifier_inchi_version'
loop_
  _alias.definition_id
         '_chemical.identifier_inchi_version'    
         '_chemical_identifier_inchi_version' 
_definition.update                      2013-01-18
_description.text                       
;
     Version number of the InChI standard to which the associated
     chemical identifier string applies.
;
_name.category_id                       chemical
_name.object_id                         identifier_inchi_version
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         1.03 

save_


save__chemical.melting_point

_definition.id                          '_chemical.melting_point'
loop_
  _alias.definition_id
         '_chemical.melting_point'     
         '_chemical_melting_point' 
_definition.update                      2012-11-22
_description.text                       
;
     The temperature at which a crystalline solid changes to a liquid.
;
_name.category_id                       chemical
_name.object_id                         melting_point
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.melting_point_gt

_definition.id                          '_chemical.melting_point_gt'
loop_
  _alias.definition_id
         '_chemical.melting_point_gt'  
         '_chemical_melting_point_gt' 
_definition.update                      2012-12-11
_description.text                       
;
     A temperature above which the melting point lies.
     _chemical.melting_point should be used in preference where possible.
;
_name.category_id                       chemical
_name.object_id                         melting_point_gt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.melting_point_lt

_definition.id                          '_chemical.melting_point_lt'
loop_
  _alias.definition_id
         '_chemical.melting_point_lt'  
         '_chemical_melting_point_lt' 
_definition.update                      2012-12-11
_description.text                       
;
     A temperature below which the melting point lies.
     _chemical.melting_point should be used in preference where possible.
;
_name.category_id                       chemical
_name.object_id                         melting_point_lt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.name_common

_definition.id                          '_chemical.name_common'
loop_
  _alias.definition_id
         '_chemical.name_common'       
         '_chemical_name_common' 
_definition.update                      2012-11-22
_description.text                       
;
     Trivial name by which the compound is commonly known.
;
_name.category_id                       chemical
_name.object_id                         name_common
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text

save_


save__chemical.name_mineral

_definition.id                          '_chemical.name_mineral'
loop_
  _alias.definition_id
         '_chemical.name_mineral'      
         '_chemical_name_mineral' 
_definition.update                      2012-11-22
_description.text                       
;
     Mineral name accepted by the International Mineralogical Association.
     Use only for natural minerals.
;
_name.category_id                       chemical
_name.object_id                         name_mineral
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text

save_


save__chemical.name_structure_type

_definition.id                          '_chemical.name_structure_type'
loop_
  _alias.definition_id
         '_chemical.name_structure_type'         
         '_chemical_name_structure_type' 
_definition.update                      2012-11-22
_description.text                       
;
     Commonly used structure-type name. Usually only applied to
     minerals or inorganic compounds.
;
_name.category_id                       chemical
_name.object_id                         name_structure_type
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text

save_


save__chemical.name_systematic

_definition.id                          '_chemical.name_systematic'
loop_
  _alias.definition_id
         '_chemical.name_systematic'   
         '_chemical_name_systematic' 
_definition.update                      2012-11-22
_description.text                       
;
     IUPAC or Chemical Abstracts full name of compound.
;
_name.category_id                       chemical
_name.object_id                         name_systematic
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text

save_


save__chemical.optical_rotation

_definition.id                          '_chemical.optical_rotation'
loop_
  _alias.definition_id
         '_chemical.optical_rotation'  
         '_chemical_optical_rotation' 
_definition.update                      2012-11-22
_description.text                       
;
     The optical rotation in solution of the compound is
     specified in the following format:
 
        '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'
 
     where: TEMP is the temperature of the measurement in degrees Celsius,
            WAVE is an indication of the wavelength of the light
                 used for the measurement,
            CONC is the concentration of the solution given as the
                 mass of the substance in g in 100 ml of solution,
            SORT is the signed value (preceded by a + or a - sign)
                 of 100.\a/(l.c), where \a is the signed optical
                 rotation in degrees measured in a cell of length l in
                 dm and c is the value of CONC in g, and
            SOLV is the chemical formula of the solvent.
;
_name.category_id                       chemical
_name.object_id                         optical_rotation
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         '[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)' 

save_


save__chemical.properties_biological

_definition.id                          '_chemical.properties_biological'
loop_
  _alias.definition_id
         '_chemical.properties_biological'       
         '_chemical_properties_biological' 
_definition.update                      2012-12-11
_description.text                       
;
    A description of the biological properties of the material.
;
_name.category_id                       chemical
_name.object_id                         properties_biological
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         
;    diverse biological activities including use as a laxative
     and strong antibacterial activity against S. aureus and weak
     activity against cyclooxygenase-1 (COX-1)
;        
         
;    antibiotic activity against Bacillus subtilis (ATCC 6051) but no
     significant activity against Candida albicans (ATCC 14053),
     Aspergillus flavus (NRRL 6541) & Fusarium verticillioides (NRRL 25457)
;        
         '    weakly potent lipoxygenase nonredox inhibitor'         
         '    no influenza A virus sialidase inhibitory & plaque reduction activities'  
         '    low toxicity against Drosophila melanogaster' 

save_


save__chemical.properties_physical

_definition.id                          '_chemical.properties_physical'
loop_
  _alias.definition_id
         '_chemical.properties_physical'         
         '_chemical_properties_physical' 
_definition.update                      2012-12-11
_description.text                       
;
    A description of the physical properties of the material.
;
_name.category_id                       chemical
_name.object_id                         properties_physical
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         air-sensitive       
         moisture-sensitive  
         hygroscopic         
         deliquescent        
         oxygen-sensitive    
         photo-sensitive     
         pyrophoric          
         semiconductor       
         'ferromagnetic at low temperature'      
         'paramagnetic and thermochromic' 

save_


save__chemical.temperature_decomposition

_definition.id                          '_chemical.temperature_decomposition'
loop_
  _alias.definition_id
         '_chemical.temperature_decomposition'   
         '_chemical_temperature_decomposition' 
_definition.update                      2012-12-11
_description.text                       
;
     The temperature at which a crystalline solid decomposes.
;
_name.category_id                       chemical
_name.object_id                         temperature_decomposition
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.temperature_decomposition_gt

_definition.id                          '_chemical.temperature_decomposition_gt'
loop_
  _alias.definition_id
         '_chemical.temperature_decomposition_gt'          
         '_chemical_temperature_decomposition_gt' 
_definition.update                      2014-07-22
_description.text                       
;
     The temperature above which a crystalline solid decomposes.
    _chemical.temperature_decomposition should be used in preference.
;
_name.category_id                       chemical
_name.object_id                         temperature_decomposition_gt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.temperature_decomposition_lt

_definition.id                          '_chemical.temperature_decomposition_lt'
loop_
  _alias.definition_id
         '_chemical.temperature_decomposition_lt'          
         '_chemical_temperature_decomposition_lt' 
_definition.update                      2012-12-11
_description.text                       
;
     The temperature below which a crystalline solid decomposes.
    _chemical.temperature_decomposition should be used in preference.
;
_name.category_id                       chemical
_name.object_id                         temperature_decomposition_lt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.temperature_decomposition_su

_definition.id                          '_chemical.temperature_decomposition_su'
loop_
  _alias.definition_id
         '_chemical.temperature_decomposition_su'          
         '_chemical_temperature_decomposition_su'          
         '_chemical.temperature_decomposition_esd' 
_definition.update                      2012-12-11
_description.text                       
;
     Standard Uncertainty of the
     temperature at which a crystalline solid decomposes.
;
_name.category_id                       chemical
_name.object_id                         temperature_decomposition_su
_name.linked_item_id                    '_chemical.temperature_decomposition'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.temperature_sublimation

_definition.id                          '_chemical.temperature_sublimation'
loop_
  _alias.definition_id
         '_chemical.temperature_sublimation'     
         '_chemical_temperature_sublimation' 
_definition.update                      2012-12-11
_description.text                       
;
     The temperature at which a crystalline solid sublimates.
;
_name.category_id                       chemical
_name.object_id                         temperature_sublimation
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.temperature_sublimation_gt

_definition.id                          '_chemical.temperature_sublimation_gt'
loop_
  _alias.definition_id
         '_chemical.temperature_sublimation_gt'  
         '_chemical_temperature_sublimation_gt' 
_definition.update                      2012-12-11
_description.text                       
;
     The temperature above which a crystalline solid sublimates.
    _chemical.temperature_sublimation should be used in preference.
;
_name.category_id                       chemical
_name.object_id                         temperature_sublimation_gt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.temperature_sublimation_lt

_definition.id                          '_chemical.temperature_sublimation_lt'
loop_
  _alias.definition_id
         '_chemical.temperature_sublimation_lt'  
         '_chemical_temperature_sublimation_lt' 
_definition.update                      2012-12-11
_description.text                       
;
     The temperature below which a crystalline solid sublimates.
    _chemical.temperature_sublimation should be used in preference.
;
_name.category_id                       chemical
_name.object_id                         temperature_sublimation_lt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__chemical.temperature_sublimation_su

_definition.id                          '_chemical.temperature_sublimation_su'
loop_
  _alias.definition_id
         '_chemical.temperature_sublimation_su'  
         '_chemical_temperature_sublimation_su'  
         '_chemical.temperature_sublimation_esd' 
_definition.update                      2012-12-11
_description.text                       
;
     Standard Uncertainty of the
     temperature at which a crystalline solid sublimates.
;
_name.category_id                       chemical
_name.object_id                         temperature_sublimation_su
_name.linked_item_id                    '_chemical.temperature_sublimation'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save_CHEMICAL_CONN_ATOM

_definition.id                          CHEMICAL_CONN_ATOM
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which describe the 2D chemical structure of
     the molecular species. They allow a 2D chemical diagram to be
     reconstructed for use in a publication or in a database search
     for structural and substructural relationships. In particular,
     the chemical_conn_atom data items provide information about the
     chemical properties of the atoms in the structure. In cases
     where crystallographic and molecular symmetry elements coincide
     they must also contain symmetry-generated atoms, so as to describe
     a complete chemical entity.
 
;
_name.category_id                       CHEMICAL
_name.object_id                         CHEMICAL_CONN_ATOM
_category.key_id                        '_chemical_conn_atom.key'
_category.key_list ['_chemical_conn_atom.number']

save_


save__chemical_conn_atom.charge

_definition.id                          '_chemical_conn_atom.charge'
loop_
  _alias.definition_id
         '_chemical_conn_atom.charge'  
         '_chemical_conn_atom_charge' 
_definition.update                      2012-11-22
_description.text                       
;
     The net integer charge assigned to this atom. This is the
     formal charge assignment normally found in chemical diagrams.
;
_name.category_id                       chemical_conn_atom
_name.object_id                         charge
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Integer
_enumeration.range                      -6:6
_enumeration.default                    0

save_


save__chemical_conn_atom.display_x

_definition.id                          '_chemical_conn_atom.display_x'
loop_
  _alias.definition_id
         '_chemical_conn_atom.display_x'         
         '_chemical_conn_atom_display_x' 
_definition.update                      2012-11-22
_description.text                       
;
     Cartesian coordinate (x) of the atom site in a chemical diagram. The
     coordinate origin is at the lower left corner, the x axis is horizontal.
;
_name.category_id                       chemical_conn_atom
_name.object_id                         display_x
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__chemical_conn_atom.display_y

_definition.id                          '_chemical_conn_atom.display_y'
loop_
  _alias.definition_id
         '_chemical_conn_atom.display_y'         
         '_chemical_conn_atom_display_y' 
_definition.update                      2012-11-22
_description.text                       
;
     Cartesian coordinate (y) of the atom site in a chemical diagram. The
     coordinate origin is at the lower left corner, the y axis is vertical.
;
_name.category_id                       chemical_conn_atom
_name.object_id                         display_y
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__chemical_conn_atom.key

_definition.id                          '_chemical_conn_atom.key'
loop_
  _alias.definition_id
         '_chemical_conn_atom.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of CHEMICAL_CONN_ATOM items
     in a looped list.
;
_name.category_id                       chemical_conn_atom
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Index
loop_
  _method.purpose
  _method.expression
         Evaluation          '         _chemical_conn_atom.key = _chemical_conn_atom.number'

save_


save__chemical_conn_atom.NCA

_definition.id                          '_chemical_conn_atom.NCA'
loop_
  _alias.definition_id
         '_chemical_conn_atom.NCA'     
         '_chemical_conn_atom_NCA' 
_definition.update                      2012-11-22
_description.text                       
;
     Total number of connected atoms excluding terminal hydrogen atoms.
;
_name.category_id                       chemical_conn_atom
_name.object_id                         NCA
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__chemical_conn_atom.NH

_definition.id                          '_chemical_conn_atom.NH'
loop_
  _alias.definition_id
         '_chemical_conn_atom.NH'      
         '_chemical_conn_atom_NH' 
_definition.update                      2012-11-22
_description.text                       
;
     Total number of hydrogen atoms attached to this atom,
     regardless of whether they are included in the refinement or
     the atom_site list. This number will be the same as
     _atom_site.attached_hydrogens only if none of the hydrogen
     atoms appear in the atom_site list.
;
_name.category_id                       chemical_conn_atom
_name.object_id                         NH
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__chemical_conn_atom.number

_definition.id                          '_chemical_conn_atom.number'
loop_
  _alias.definition_id
         '_chemical_conn_atom.number'  
         '_chemical_conn_atom_number' 
_definition.update                      2012-11-22
_description.text                       
;
     The chemical sequence number to be associated with this atom.
;
_name.category_id                       chemical_conn_atom
_name.object_id                         number
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__chemical_conn_atom.type_symbol

_definition.id                          '_chemical_conn_atom.type_symbol'
loop_
  _alias.definition_id
         '_chemical_conn_atom.type_symbol'       
         '_chemical_conn_atom_type_symbol' 
_definition.update                      2012-11-22
_description.text                       
;
     A code identifying the atom type.
;
_name.category_id                       chemical_conn_atom
_name.object_id                         type_symbol
_name.linked_item_id                    '_atom_type.symbol'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save_CHEMICAL_CONN_BOND

_definition.id                          CHEMICAL_CONN_BOND
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the connections between
     the atoms sites in the chemical_conn_atom list and the nature
     of the chemical bond between these atoms. These are details about
     the two-dimensional (2D) chemical structure of the molecular species.
     They allow a 2D chemical diagram to be reconstructed for use in a
     publication or in a database search for structural and substructural
     relationships.
 
;
_name.category_id                       CHEMICAL
_name.object_id                         CHEMICAL_CONN_BOND
_category.key_id                        '_chemical_conn_bond.key'
_category.key_list ['_chemical_conn_bond.atom_1'  '_chemical_conn_bond.atom_2']

save_


save__chemical_conn_bond.atom_1

_definition.id                          '_chemical_conn_bond.atom_1'
loop_
  _alias.definition_id
         '_chemical_conn_bond.atom_1'  
         '_chemical_conn_bond_atom_1'  
         '_chem_comp_bond.atom_id_1' 
_definition.update                      2012-11-22
_description.text                       
;
     Index id of first atom in a bond connecting two atom sites.
;
_name.category_id                       chemical_conn_bond
_name.object_id                         atom_1
_name.linked_item_id                    '_chemical_conn_atom.number'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__chemical_conn_bond.atom_2

_definition.id                          '_chemical_conn_bond.atom_2'
loop_
  _alias.definition_id
         '_chemical_conn_bond.atom_2'  
         '_chemical_conn_bond_atom_2'  
         '_chem_comp_bond.atom_id_2' 
_definition.update                      2012-11-22
_description.text                       
;
     Index id of second atom in a bond connecting two atom sites.
;
_name.category_id                       chemical_conn_bond
_name.linked_item_id                    '_chemical_conn_atom.number'
_name.object_id                         atom_2
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__chemical_conn_bond.distance

_definition.id                          '_chemical_conn_bond.distance'
loop_
  _alias.definition_id
         '_chemical_conn_bond.distance'          
         '_chem_comp_bond.value_dist' 
_definition.update                      2014-06-12
_description.text                       
;
     The value that should be taken as the target for the chemical
     bond associated with the specified atoms, expressed as a
     distance.
;
_name.category_id                       chemical_conn_bond
_name.object_id                         distance
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.5:
_enumeration.default                    0.0
_units.code                             angstroms

save_


save__chemical_conn_bond.distance_su

_definition.id                          '_chemical_conn_bond.distance_su'
loop_
  _alias.definition_id
         '_chemical_conn_bond.distance_su'       
         '_chem_comp_bond.value_dist_esd' 
_definition.update                      2014-06-12
_description.text                       
;
     The value that should be taken as the target for the chemical
     bond associated with the specified atoms, expressed as a
     distance.
;
_name.category_id                       chemical_conn_bond
_name.object_id                         distance_su
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.5:
_enumeration.default                    0.0
_units.code                             angstroms

save_


save__chemical_conn_bond.id

_definition.id                          '_chemical_conn_bond.id'
loop_
  _alias.definition_id
         '_chemical_conn_bond.id' 
_definition.update                      2012-11-22
_description.text                       
;
     Bond identifier composed of a list of two sequence indices
     specified as _chemical_conn_atom.number values.
;
_name.category_id                       chemical_conn_bond
_name.object_id                         id
_type.purpose                           Number
_type.source                            Derived
_type.container                         List
_type.contents                          Index
_type.dimension [2]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    With  c  as  chemical_conn_bond
 
    _chemical_conn_bond.id =  [ c.atom_1, c.atom_2 ]
; 

save_


save__chemical_conn_bond.key

_definition.id                          '_chemical_conn_bond.key'
loop_
  _alias.definition_id
         '_chemical_conn_bond.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of CHEMICAL_CONN_BOND items
     in a looped list.
;
_name.category_id                       chemical_conn_bond
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Index
loop_
  _method.purpose
  _method.expression
         Evaluation          '         _chemical_conn_bond.key = _chemical_conn_bond.id'

save_


save__chemical_conn_bond.type

_definition.id                          '_chemical_conn_bond.type'
loop_
  _alias.definition_id
         '_chemical_conn_bond.type'    
         '_chemical_conn_bond_type'    
         '_chem_comp_bond.value_order' 
_definition.update                      2012-11-22
_description.text                       
;
     Code for the chemical bond type.
;
_name.category_id                       chemical_conn_bond
_name.object_id                         type
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         sing      'single bond'       
         doub      'double bond'       
         trip      'triple bond'       
         quad      'quadruple bond'    
         arom      'aromatic bond'     
         poly      'polymeric bond'    
         delo      'delocalized double bond'     
         pi        'pi bond' 
_enumeration.default                    sing

save_


save_CHEMICAL_FORMULA

_definition.id                          CHEMICAL_FORMULA
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items which specify the composition and chemical
     properties of the compound. The formula data items must agree
     with those that specify the density, unit-cell and Z values.
 
     The following rules apply to the construction of the data items
     _chemical_formula.analytical, *.structural and *.sum. For the
     data item *.moiety the formula construction is broken up into
     residues or moieties, i.e. groups of atoms that form a molecular
     unit or molecular ion. The  rules given below apply within each
     moiety but different requirements apply to the way that moieties
     are connected (see _chemical_formula.moiety).
 
     1. Only recognized element symbols may be used.
 
     2. Each element symbol is followed by a 'count' number. A count of
        '1' may be omitted.
 
     3. A space or parenthesis must separate each cluster of (element
        symbol + count).
 
     4. Where a group of elements is enclosed in parentheses, the
        multiplier for the group must follow the closing parentheses.
        That is, all element and group multipliers are assumed to be
        printed as subscripted numbers. [An exception to this rule
        exists for *.moiety formulae where pre- and post-multipliers
        are permitted for molecular units].
 
     5. Unless the elements are ordered in a manner that corresponds to
        their chemical structure, as in _chemical_formula.structural,
        the order of the elements within any group or moiety
        depends on whether or not carbon is present. If carbon is
        present, the order should be: C, then H, then the other
        elements in alphabetical order of their symbol. If carbon is
        not present, the elements are listed purely in alphabetic order
        of their symbol. This is the 'Hill' system used by Chemical
        Abstracts. This ordering is used in _chemical_formula.moiety
        and _chemical_formula.sum.
 
           _chemical_formula.iupac      '[Mo (C O)4 (C18 H33 P)2]'
           _chemical_formula.moiety     'C40 H66 Mo O4 P2'
           _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo'
           _chemical_formula.sum         'C40 H66 Mo O4 P2'
           _chemical_formula.weight      768.81
;
_name.category_id                       CHEMICAL
_name.object_id                         CHEMICAL_FORMULA

save_


save__chemical_formula.analytical

_definition.id                          '_chemical_formula.analytical'
loop_
  _alias.definition_id
         '_chemical_formula.analytical'          
         '_chemical_formula_analytical' 
_definition.update                      2012-11-22
_description.text                       
;
     Formula determined by standard chemical analysis including trace
     elements. Parentheses are used only for standard uncertainties (su's).
;
_name.category_id                       chemical_formula
_name.object_id                         analytical
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Fe2.45(2)  Ni1.60(3)  S4' 

save_


save__chemical_formula.iupac

_definition.id                          '_chemical_formula.iupac'
loop_
  _alias.definition_id
         '_chemical_formula.iupac'     
         '_chemical_formula_iupac' 
_definition.update                      2012-11-22
_description.text                       
;
     Formula expressed in conformance with IUPAC rules for inorganic
     and metal-organic compounds where these conflict with the rules
     for any other chemical_formula entries. Typically used for
     formatting a formula in accordance with journal rules. This
     should appear in the data block in addition to the most
     appropriate of the other chemical_formula data names.
     Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry.
          Oxford: Blackwell Scientific Publications.
;
_name.category_id                       chemical_formula
_name.object_id                         iupac
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         '[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H' 

save_


save__chemical_formula.moiety

_definition.id                          '_chemical_formula.moiety'
loop_
  _alias.definition_id
         '_chemical_formula.moiety'    
         '_chemical_formula_moiety' 
_definition.update                      2012-11-22
_description.text                       
;
     Formula with each discrete bonded residue or ion shown as a
     separate moiety. See above CHEMICAL_FORMULA for rules
     for writing chemical formulae. In addition to the general
     formulae requirements, the following rules apply:
        1. Moieties are separated by commas ','.
        2. The order of elements within a moiety follows general rule
           5 in CHEMICAL_FORMULA.
        3. Parentheses are not used within moieties but may surround
           a moiety. Parentheses may not be nested.
        4. Charges should be placed at the end of the moiety. The
           Singlege '+' or '-' may be preceded by a numerical multiplier
           and should be separated from the last (element symbol +
           count) by a space. Pre- or post-multipliers may be used for
           individual moieties.
;
_name.category_id                       chemical_formula
_name.object_id                         moiety
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'C7 H4 Cl Hg N O3 S'          
         'C12 H17 N4 O S 1+, C6 H2 N3 O7 1-'     
         'C12 H16 N2 O6, 5(H2 O1)'     
         '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' 

save_


save__chemical_formula.structural

_definition.id                          '_chemical_formula.structural'
loop_
  _alias.definition_id
         '_chemical_formula.structural'          
         '_chemical_formula_structural' 
_definition.update                      2012-11-22
_description.text                       
;
     This formula should correspond to the structure as reported, i.e.
     trace elements not included in atom type and atom site lists should
     not be included. See category description for the rules for writing
     chemical formulae for inorganics, organometallics, metal complexes
     etc., in which  bonded groups are preserved as discrete entities
     within parentheses, with post-multipliers as required. The order of
     the elements should give as much information as possible about the
     chemical structure.  Parentheses may be used and nested as required.
     This formula should correspond to the structure as actually reported,
     i.e. trace elements not included in atom-type and atom-site lists
     should not be included (see also _chemical_formula.analytical).
;
_name.category_id                       chemical_formula
_name.object_id                         structural
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         '(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2'   
         'Ca ((Cl O3)2 O)2 (H2 O)6' 

save_


save__chemical_formula.sum

_definition.id                          '_chemical_formula.sum'
loop_
  _alias.definition_id
         '_chemical_formula.sum'       
         '_chemical_formula_sum' 
_definition.update                      2012-11-22
_description.text                       
;
     Chemical formulae in which all discrete bonded residues and ions are
     summed over the constituent elements, following the ordering given
     in rule 5 of the CATEGORY description. Parentheses normally not used.
;
_name.category_id                       chemical_formula
_name.object_id                         sum
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'C18 H19 N7 O8 S' 

save_


save__chemical_formula.weight

_definition.id                          '_chemical_formula.weight'
loop_
  _alias.definition_id
         '_chemical_formula.weight'    
         '_chemical_formula_weight' 
_definition.update                      2012-11-22
_description.text                       
;
     Mass corresponding to the formulae _chemical_formula.structural,
     *_iupac, *_moiety or *_sum and, together with the Z value and cell
     parameters yield the density given as _exptl_crystal.density_diffrn.
;
_name.category_id                       chemical_formula
_name.object_id                         weight
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      1.0:
_units.code                             dalton

save_


save__chemical_formula.weight_meas

_definition.id                          '_chemical_formula.weight_meas'
loop_
  _alias.definition_id
         '_chemical_formula.weight_meas'         
         '_chemical_formula_weight_meas' 
_definition.update                      2012-11-22
_description.text                       
;
     Formula mass measured by a non-diffraction experiment.
;
_name.category_id                       chemical_formula
_name.object_id                         weight_meas
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      1.0:
_units.code                             dalton

save_


save_EXPTL_CRYSTALS

_definition.id                          EXPTL_CRYSTALS
_definition.scope                       Category
_definition.class                       Ref-loop
_definition.update                      2013-09-08
_description.text                       
;
    This category is designed specifically to facilitate studies
    involving multiple sets of experiments and their associated data
    values. The data items are defined in the EXPTL_CRYSTAL category.
    This category class is only used in an instance document when
    there is more than one experiment encompassed by the category of
    EXPTL items. When this is the case each set of EXPTL_CRYSTALa
    data, one set per experiment, is enclosed in its own save frame.
    In the instance document these are referred to as a loop of
    the item _experiments.key.  See a typical example below.
    When only one set of experimental data exists the EXPTL items
    need not be enclosed in a save frame and the reference loop is
    unnecessary.
;
_name.category_id                       EXPTL
_name.object_id                         EXPTL_CRYSTALS
_category.key_id                        '_exptl_crystals.key'
_category.key_list ['_exptl_crystals.key']
loop_
  _description_example.case
         
;
     In an instance document this category is typically invoked as
 
            loop_ _exptl_crystals.key
                           ${"frame":"crystal_1"}$
                           ${"frame":"crystal_2"}$
; 

save_


save__exptl_crystals.key

_definition.id                          '_exptl_crystals.key'
loop_
  _alias.definition_id
         '_exptl_crystals.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Unique key code to a set of EXPTL_CRYSTAL items in a looped list.
;
_name.category_id                       exptl_crystals
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Ref-table
_type.contents                          Code
loop_
  _description_example.case
         '       ${"frame":c1}$       ' 

save_


save_EXPTL_ABSORPT

_definition.id                          EXPTL_ABSORPT
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to specify the experimental details
     of the  absorption measurements and corrections to the diffraction
     data.
;
_name.category_id                       EXPTL_CRYSTALS
_name.object_id                         EXPTL_ABSORPT

save_


save__exptl_absorpt.coefficient_mu

_definition.id                          '_exptl_absorpt.coefficient_mu'
loop_
  _alias.definition_id
         '_exptl_absorpt.coefficient_mu'         
         '_exptl_absorpt_coefficient_mu'         
         '_exptl.absorpt_coefficient_mu' 
_definition.update                      2012-11-22
_description.text                       
;
     Absorption coefficient mu calculated from the atomic content of
     the cell, the density and the radiation wavelength.
;
_name.category_id                       exptl_absorpt
_name.object_id                         coefficient_mu
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             reciprocal_millimetres

save_


save__exptl_absorpt.correction_T_max

_definition.id                          '_exptl_absorpt.correction_T_max'
loop_
  _alias.definition_id
         '_exptl_absorpt.correction_T_max'       
         '_exptl_absorpt_correction_T_max'       
         '_exptl.absorpt_correction_T_max' 
_definition.update                      2012-11-22
_description.text                       
;
     Maximum transmission factor for the crystal and radiation applied
     to the measured intensities, it includes the correction for
     absorption by the specimen mount and diffractometer as well
     as by the specimen itself. These values give the transmission (T)
     factor by which measured intensities have been REDUCED due to
     absorption. Sometimes referred to as absorption correction A or
     1/A* (see "Crystal Structure Analysis for Chemists and Biologists"
     by J.P. Glusker et al., Wiley)
;
_name.category_id                       exptl_absorpt
_name.object_id                         correction_T_max
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__exptl_absorpt.correction_T_min

_definition.id                          '_exptl_absorpt.correction_T_min'
loop_
  _alias.definition_id
         '_exptl_absorpt.correction_T_min'       
         '_exptl_absorpt_correction_T_min'       
         '_exptl.absorpt_correction_T_min' 
_definition.update                      2012-11-22
_description.text                       
;
     Maximum transmission factor for the crystal and radiation applied
     to the measured intensities, it includes the correction for
     absorption by the specimen mount and diffractometer as well
     as by the specimen itself. These values give the transmission (T)
     factor by which measured intensities have been REDUCED due to
     absorption. Sometimes referred to as absorption correction A ori
     1/A* (see "Crystal Structure Analysis for Chemists and Biologists"
     by J.P. Glusker et al., Wiley)
;
_name.category_id                       exptl_absorpt
_name.object_id                         correction_T_min
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__exptl_absorpt.correction_type

_definition.id                          '_exptl_absorpt.correction_type'
loop_
  _alias.definition_id
         '_exptl_absorpt.correction_type'        
         '_exptl_absorpt_correction_type'        
         '_exptl.absorpt_correction_type' 
_definition.update                      2012-11-22
_description.text                       
;
     Code identifying the absorption correction type and method.
     The 'empirical' approach should NOT be used if more detailed
     information on the crystal shape  is available.
;
_name.category_id                       exptl_absorpt
_name.object_id                         correction_type
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         analytical          'analytical from crystal shape'         
         cylinder  cylindrical         
         empirical           'empirical from intensities'  
         gaussian  'Gaussian from crystal shape'           
         integration         'integration from crystal shape'        
         multi-scan          'symmetry-related measurements'         
         none      'no absorption correction applied'      
         numerical           'numerical from crystal shape'          
         psi-scan  'psi-scan corrections'        
         refdelf   'refined from delta-F'        
         sphere    spherical 
_enumeration.default                    none

save_


save__exptl_absorpt.process_details

_definition.id                          '_exptl_absorpt.process_details'
loop_
  _alias.definition_id
         '_exptl_absorpt.process_details'        
         '_exptl_absorpt_process_details'        
         '_exptl.absorpt_process_details' 
_definition.update                      2012-11-22
_description.text                       
;
     Description of the absorption correction process applied to the
     measured intensities. A literature reference should be supplied
     for psi-scan or multi-scan techniques.
;
_name.category_id                       exptl_absorpt
_name.object_id                         process_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Tompa analytical'  
         'MolEN (Fair, 1990)'          
         '(North, Phillips & Mathews, 1968)' 

save_


save_EXPTL_CRYSTAL

_definition.id                          EXPTL_CRYSTAL
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to specify information about a
     crystal used in the diffraction measurements.
;
_name.category_id                       EXPTL_CRYSTALS
_name.object_id                         EXPTL_CRYSTAL

save_


save__exptl_crystal.colour

_definition.id                          '_exptl_crystal.colour'
loop_
  _alias.definition_id
         '_exptl_crystal.colour'       
         '_exptl_crystal_colour' 
_definition.update                      2012-11-22
_description.text                       
;
     Colour description of a crystal as a list of the allowed
     exptl_crystal_appearance states for general, intensity and hue.
;
_name.category_id                       exptl_crystal
_name.object_id                         colour
_type.purpose                           Composite
_type.source                            Derived
_type.container                         List
_type.contents                          Code
_type.dimension [3]
loop_
  _description_example.case
         '[transluscent, pale, green]' 
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  c  as  exptl_crystal_appearance
 
      _exptl_crystal.colour = [ c.general, c.intensity, c.hue ]
; 

save_


save__exptl_crystal.density_diffrn

_definition.id                          '_exptl_crystal.density_diffrn'
loop_
  _alias.definition_id
         '_exptl_crystal.density_diffrn'         
         '_exptl_crystal_density_diffrn' 
_definition.update                      2012-11-22
_description.text                       
;
     Crystal density calculated from crystal unit cell and atomic content.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_diffrn
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             megagrams_per_metre_cubed
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _exptl_crystal.density_diffrn = 1.6605 * _cell.atomic_mass / _cell.volume
; 

save_


save__exptl_crystal.density_meas

_definition.id                          '_exptl_crystal.density_meas'
loop_
  _alias.definition_id
         '_exptl_crystal.density_meas'           
         '_exptl_crystal_density_meas' 
_definition.update                      2012-11-22
_description.text                       
;
     Crystal density measured using standard chemical and physical methods.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_meas
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             megagrams_per_metre_cubed

save_


save__exptl_crystal.density_meas_gt

_definition.id                          '_exptl_crystal.density_meas_gt'
loop_
  _alias.definition_id
         '_exptl_crystal.density_meas_gt'        
         '_exptl_crystal_density_meas_gt' 
_definition.update                      2012-12-11
_description.text                       
;
     The value above which the density measured using standard
     chemical and physical methods lies. This item is used only
     when _exptl_crystal.density_meas cannot be employed. It is
     intended for use in reporting information in databases and
     archives which would be misleading if reported otherwise.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_meas_gt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             megagrams_per_metre_cubed

save_


save__exptl_crystal.density_meas_lt

_definition.id                          '_exptl_crystal.density_meas_lt'
loop_
  _alias.definition_id
         '_exptl_crystal.density_meas_lt'        
         '_exptl_crystal_density_meas_lt' 
_definition.update                      2012-12-11
_description.text                       
;
     The value below which the density measured using standard
     chemical and physical methods lies. This item is used only
     when _exptl_crystal.density_meas cannot be employed. It is
     intended for use in reporting information in databases and
     archives which would be misleading if reported otherwise.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_meas_lt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             megagrams_per_metre_cubed

save_


save__exptl_crystal.density_meas_su

_definition.id                          '_exptl_crystal.density_meas_su'
loop_
  _alias.definition_id
         '_exptl_crystal.density_meas_su'        
         '_exptl_crystal_density_meas_su'        
         '_exptl_crystal.density_meas_esd' 
_definition.update                      2012-11-22
_description.text                       
;
     Standard Uncertainty of the
     Crystal density measured using standard chemical and physical methods.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_meas_su
_name.linked_item_id                    '_exptl_crystal.density_meas'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             megagrams_per_metre_cubed

save_


save__exptl_crystal.density_meas_temp

_definition.id                          '_exptl_crystal.density_meas_temp'
loop_
  _alias.definition_id
         '_exptl_crystal.density_meas_temp'      
         '_exptl_crystal_density_meas_temp' 
_definition.update                      2012-11-22
_description.text                       
;
     Temperature at which _exptl_crystal.density_meas was determined.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_meas_temp
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_enumeration.default                    293.
_units.code                             kelvins

save_


save__exptl_crystal.density_meas_temp_gt

_definition.id                          '_exptl_crystal.density_meas_temp_gt'
loop_
  _alias.definition_id
         '_exptl_crystal.density_meas_temp_gt'   
         '_exptl_crystal_density_meas_temp_gt' 
_definition.update                      2012-12-11
_description.text                       
;
     Temperature above which the measured density was determined.
     This item is used only when exptl_crystal.density_meas_temp
     cannot be employed. It is intended for use in reporting values
     from databases which would be misleading if reported otherwise.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_meas_temp_gt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_enumeration.default                    293.
_units.code                             kelvins

save_


save__exptl_crystal.density_meas_temp_lt

_definition.id                          '_exptl_crystal.density_meas_temp_lt'
loop_
  _alias.definition_id
         '_exptl_crystal.density_meas_temp_lt'   
         '_exptl_crystal_density_meas_temp_lt' 
_definition.update                      2012-12-11
_description.text                       
;
     Temperature below which the measured density was determined.
     This item is used only when exptl_crystal.density_meas_temp
     cannot be employed. It is intended for use in reporting values
     from databases which would be misleading if reported otherwise.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_meas_temp_lt
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_enumeration.default                    293.
_units.code                             kelvins

save_


save__exptl_crystal.density_meas_temp_su

_definition.id                          '_exptl_crystal.density_meas_temp_su'
loop_
  _alias.definition_id
         '_exptl_crystal.density_meas_temp_su'   
         '_exptl_crystal_density_meas_temp_su'   
         '_exptl_crystal.density_meas_temp_esd' 
_definition.update                      2012-11-22
_description.text                       
;
     Standard Uncertainty of the
     Temperature at which _exptl_crystal.density_meas was determined.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_meas_temp_su
_name.linked_item_id                    '_exptl_crystal.density_meas_temp'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             kelvins

save_


save__exptl_crystal.density_method

_definition.id                          '_exptl_crystal.density_method'
loop_
  _alias.definition_id
         '_exptl_crystal.density_method'         
         '_exptl_crystal_density_method' 
_definition.update                      2012-11-22
_description.text                       
;
     Description of method used to measure _exptl_crystal.density_meas.
;
_name.category_id                       exptl_crystal
_name.object_id                         density_method
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'flotation in aqueous KI' 

save_


save__exptl_crystal.description

_definition.id                          '_exptl_crystal.description'
loop_
  _alias.definition_id
         '_exptl_crystal.description'  
         '_exptl_crystal_description' 
_definition.update                      2012-11-22
_description.text                       
;
     Description of the quality and habit of the crystal. The crystal
     dimensions should appear in the exptl_crystal_size category.
;
_name.category_id                       exptl_crystal
_name.object_id                         description
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__exptl_crystal.F_000

_definition.id                          '_exptl_crystal.F_000'
loop_
  _alias.definition_id
         '_exptl_crystal.F_000'        
         '_exptl_crystal_F_000' 
_definition.update                      2012-11-22
_description.text                       
;
     Number of electrons in the crystal unit cell contributing to F(000).
     It may contain dispersion contributions, and is calculated as
 
          F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^
 
          f~r~   = real part of the scattering factors at theta = 0
          f~i~   = imaginary part of the scattering factors at theta = 0
 
                  the sum is taken over each atom in the unit cell
 
     For X-rays, non-dispersive F(000) is a positive number and counts
     the effective number of electrons in the unit cell; for neutrons,
     non-dispersive F(000) (which may be negative) counts the total
     nuclear scattering power in the unit cell. See
        http://reference.iucr.org/dictionary/F(000)
;
_name.category_id                       exptl_crystal
_name.object_id                         F_000
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
; 

save_


save__exptl_crystal.id

_definition.id                          '_exptl_crystal.id'
loop_
  _alias.definition_id
         '_exptl_crystal.id'           
         '_exptl_crystal_id' 
_definition.update                      2012-11-22
_description.text                       
;
     Code identifying a crystal if multiple crystals are used.
     See _exptl_crystals.key.
;
_name.category_id                       exptl_crystal
_name.object_id                         id
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__exptl_crystal.preparation

_definition.id                          '_exptl_crystal.preparation'
loop_
  _alias.definition_id
         '_exptl_crystal.preparation'  
         '_exptl_crystal_preparation' 
_definition.update                      2012-11-22
_description.text                       
;
     Details of crystal growth and preparation of the crystals
     (e.g.  mounting) prior to the intensity measurements.
;
_name.category_id                       exptl_crystal
_name.object_id                         preparation
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'mounted in an argon-filled quartz capillary' 

save_


save__exptl_crystal.pressure_history

_definition.id                          '_exptl_crystal.pressure_history'
loop_
  _alias.definition_id
         '_exptl_crystal.pressure_history'       
         '_exptl_crystal_pressure_history' 
_definition.update                      2012-11-22
_description.text                       
;
     Details concerning the pressure history of the crystals.
;
_name.category_id                       exptl_crystal
_name.object_id                         pressure_history
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__exptl_crystal.recrystallization_method

_definition.id                          '_exptl_crystal.recrystallization_method'
loop_
  _alias.definition_id
         '_exptl_crystal.recrystallization_method'         
         '_exptl_crystal_recrystallization_method' 
_definition.update                      2012-12-11
_description.text                       
;
     Method used to recrystallize the sample. Sufficient details should
     be given for the procedure to be repeated. Temperatures, solvents,
     flux or carrier gases with concentrations or pressures and ambient
     atmosphere details should be given.
;
_name.category_id                       exptl_crystal
_name.object_id                         recrystallization_method
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__exptl_crystal.size_length

_definition.id                          '_exptl_crystal.size_length'
loop_
  _alias.definition_id
         '_exptl_crystal.size_length'  
         '_exptl_crystal_size_length' 
_definition.update                      2012-11-22
_description.text                       
;
     The length of needle/cylindrical crystals.
;
_name.category_id                       exptl_crystal
_name.object_id                         size_length
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             millimetres

save_


save__exptl_crystal.size_max

_definition.id                          '_exptl_crystal.size_max'
loop_
  _alias.definition_id
         '_exptl_crystal.size_max'     
         '_exptl_crystal_size_max' 
_definition.update                      2012-11-22
_description.text                       
;
     The maximum dimension of a crystal.
;
_name.category_id                       exptl_crystal
_name.object_id                         size_max
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             millimetres

save_


save__exptl_crystal.size_mid

_definition.id                          '_exptl_crystal.size_mid'
loop_
  _alias.definition_id
         '_exptl_crystal.size_mid'     
         '_exptl_crystal_size_mid' 
_definition.update                      2012-11-22
_description.text                       
;
     The median dimension of a crystal.
;
_name.category_id                       exptl_crystal
_name.object_id                         size_mid
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             millimetres

save_


save__exptl_crystal.size_min

_definition.id                          '_exptl_crystal.size_min'
loop_
  _alias.definition_id
         '_exptl_crystal.size_min'     
         '_exptl_crystal_size_min' 
_definition.update                      2012-11-22
_description.text                       
;
     The minimum dimension of a crystal.
;
_name.category_id                       exptl_crystal
_name.object_id                         size_min
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             millimetres

save_


save__exptl_crystal.size_rad

_definition.id                          '_exptl_crystal.size_rad'
loop_
  _alias.definition_id
         '_exptl_crystal.size_rad'     
         '_exptl_crystal_size_rad' 
_definition.update                      2012-11-22
_description.text                       
;
     The radius of a spherical or cylindrical crystal.
;
_name.category_id                       exptl_crystal
_name.object_id                         size_rad
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             millimetres

save_


save__exptl_crystal.thermal_history

_definition.id                          '_exptl_crystal.thermal_history'
loop_
  _alias.definition_id
         '_exptl_crystal.thermal_history'        
         '_exptl_crystal_thermal_history' 
_definition.update                      2012-11-22
_description.text                       
;
     Details concerning the thermal history of the crystals.
;
_name.category_id                       exptl_crystal
_name.object_id                         thermal_history
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_EXPTL_CRYSTAL_APPEARANCE

_definition.id                          EXPTL_CRYSTAL_APPEARANCE
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of ENUMERATION items used to specify information about the
     crystal colour and appearance.
;
_name.category_id                       EXPTL_CRYSTAL
_name.object_id                         EXPTL_CRYSTAL_APPEARANCE

save_


save__exptl_crystal_appearance.general

_definition.id                          '_exptl_crystal_appearance.general'
loop_
  _alias.definition_id
         '_exptl_crystal_appearance.general'     
         '_exptl_crystal_colour_lustre'          
         '_exptl_crystal.colour_lustre' 
_definition.update                      2012-11-22
_description.text                       
;
     Appearance of the crystal as prescribed state codes.
;
_name.category_id                       exptl_crystal_appearance
_name.object_id                         general
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
         metallic  
         lustrous  
         transparent         
         transluscent        
         opaque    
         . 
_enumeration.default                    .

save_


save__exptl_crystal_appearance.hue

_definition.id                          '_exptl_crystal_appearance.hue'
loop_
  _alias.definition_id
         '_exptl_crystal_appearance.hue'         
         '_exptl_crystal_colour_primary'         
         '_exptl_crystal.colour_primary' 
_definition.update                      2012-11-22
_description.text                       
;
     Colour hue of the crystals as prescribed state codes.
;
_name.category_id                       exptl_crystal_appearance
_name.object_id                         hue
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
_enumeration.default                    white
loop_
  _enumeration_set.state
  _enumeration_set.detail
         black     '[ 000, 000, 000 ]'           
         white     '[ 255, 255, 255 ]'           
         grey      '[ 192, 192, 192 ]'           
         grey_light          '[ 211, 211, 211 ]'           
         grey_slate          '[ 112, 128, 144 ]'           
         blue      '[ 000, 000, 255 ]'           
         blue_light          '[ 176, 224, 230 ]'           
         blue_medium         '[ 000, 000, 205 ]'           
         blue_dark           '[ 025, 025, 112 ]'           
         blue_navy           '[ 000, 000, 128 ]'           
         blue_royal          '[ 065, 105, 225 ]'           
         blue_sky  '[ 135, 206, 235 ]'           
         blue_steel          '[ 070, 130, 180 ]'           
         turquoise           '[ 064, 224, 208 ]'           
         cyan      '[ 000, 255, 255 ]'           
         cyan_light          '[ 224, 255, 255 ]'           
         green     '[ 000, 255, 000 ]'           
         green_light         '[ 152, 251, 152 ]'           
         green_dark          '[ 000, 100, 000 ]'           
         green_sea           '[ 046, 139, 087 ]'           
         green_lime          '[ 050, 205, 050 ]'           
         green_olive         '[ 107, 142, 035 ]'           
         green_khaki         '[ 240, 230, 140 ]'           
         yellow    '[ 255, 255, 000 ]'           
         yellow_light        '[ 255, 255, 224 ]'           
         yellow_gold         '[ 255, 215, 000 ]'           
         brown     '[ 165, 042, 042 ]'           
         brown_sienna        '[ 160, 082, 045 ]'           
         brown_beige         '[ 245, 245, 220 ]'           
         brown_tan           '[ 210, 180, 140 ]'           
         salmon    '[ 250, 128, 114 ]'           
         salmon_light        '[ 255, 160, 122 ]'           
         salmon_dark         '[ 233, 150, 122 ]'           
         orange    '[ 255, 165, 000 ]'           
         orange_dark         '[ 255, 140, 000 ]'           
         red       '[ 255, 000, 000 ]'           
         red_coral           '[ 255, 127, 080 ]'           
         red_tomato          '[ 255, 099, 071 ]'           
         red_orange          '[ 255, 069, 000 ]'           
         red_violet          '[ 219, 112, 147 ]'           
         red_maroon          '[ 176, 048, 096 ]'           
         pink      '[ 255, 192, 203 ]'           
         pink_light          '[ 255, 182, 193 ]'           
         pink_deep           '[ 255, 020, 147 ]'           
         pink_hot  '[ 255, 105, 180 ]'           
         violet    '[ 238, 130, 238 ]'           
         violet_red          '[ 208, 032, 144 ]'           
         violet_magenta      '[ 255, 000, 255 ]'           
         violet_dark         '[ 148, 000, 211 ]'           
         violet_blue         '[ 138, 043, 226 ]' 

save_


save__exptl_crystal_appearance.intensity

_definition.id                          '_exptl_crystal_appearance.intensity'
loop_
  _alias.definition_id
         '_exptl_crystal_appearance.intensity'   
         '_exptl_crystal_colour_modifier'        
         '_exptl_crystal.colour_modifier' 
_definition.update                      2012-11-22
_description.text                       
;
     Colour intensity of the crystal as prescribed state codes.
;
_name.category_id                       exptl_crystal_appearance
_name.object_id                         intensity
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
         dark      
         light     
         intense   
         pale      
         whitish   
         blackish  
         grayish   
         brownish  
         reddish   
         pinkish   
         orangish  
         yellowish           
         greenish  
         bluish    
         . 
_enumeration.default                    .

save_


save_EXPTL_CRYSTAL_FACE

_definition.id                          EXPTL_CRYSTAL_FACE
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items which specify the dimensions of the
     crystals used in the diffraction measurements.
;
_name.category_id                       EXPTL_CRYSTAL
_name.object_id                         EXPTL_CRYSTAL_FACE
_category.key_id                        '_exptl_crystal_face.key'
_category.key_list ['_exptl_crystal_face.id']

save_


save__exptl_crystal_face.crystal_id

_definition.id                          '_exptl_crystal_face.crystal_id'
loop_
  _alias.definition_id
         '_exptl_crystal_face.crystal_id' 
_definition.update                      2012-11-22
_description.text                       
;
     Code identifying a crystal if multiple crystals are used.
;
_name.category_id                       exptl_crystal_face
_name.object_id                         crystal_id
_name.linked_item_id                    '_exptl_crystal.id'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__exptl_crystal_face.diffr_chi

_definition.id                          '_exptl_crystal_face.diffr_chi'
loop_
  _alias.definition_id
         '_exptl_crystal_face.diffr_chi'         
         '_exptl_crystal_face_diffr_chi' 
_name.category_id                       exptl_crystal_face
_name.object_id                         diffr_chi
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
    Diffractometer angle setting when the perpendicular to the specified 
    crystal face is aligned along a specified direction (e.g. the 
    bisector of the incident and reflected beams in an optical goniometer.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__exptl_crystal_face.diffr_kappa

_definition.id                          '_exptl_crystal_face.diffr_kappa'
loop_
  _alias.definition_id
         '_exptl_crystal_face.diffr_kappa'       
         '_exptl_crystal_face_diffr_kappa' 
_name.category_id                       exptl_crystal_face
_name.object_id                         diffr_kappa
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
    Diffractometer angle setting when the perpendicular to the specified 
    crystal face is aligned along a specified direction (e.g. the 
    bisector of the incident and reflected beams in an optical goniometer.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__exptl_crystal_face.diffr_phi

_definition.id                          '_exptl_crystal_face.diffr_phi'
loop_
  _alias.definition_id
         '_exptl_crystal_face.diffr_phi'         
         '_exptl_crystal_face_diffr_phi' 
_name.category_id                       exptl_crystal_face
_name.object_id                         diffr_phi
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
    Diffractometer angle setting when the perpendicular to the specified 
    crystal face is aligned along a specified direction (e.g. the 
    bisector of the incident and reflected beams in an optical goniometer.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__exptl_crystal_face.diffr_psi

_definition.id                          '_exptl_crystal_face.diffr_psi'
loop_
  _alias.definition_id
         '_exptl_crystal_face.diffr_psi'         
         '_exptl_crystal_face_diffr_psi' 
_name.category_id                       exptl_crystal_face
_name.object_id                         diffr_psi
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
    Diffractometer angle setting when the perpendicular to the specified 
    crystal face is aligned along a specified direction (e.g. the 
    bisector of the incident and reflected beams in an optical goniometer.
;
_enumeration.range                      -180.:180.
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-15
_units.code                             degrees

save_


save__exptl_crystal_face.hkl

_definition.id                          '_exptl_crystal_face.hkl'
loop_
  _alias.definition_id
         '_exptl_crystal_face.hkl' 
_definition.update                      2012-11-22
_description.text                       
;
     Miller indices of the crystal face.
;
_name.category_id                       exptl_crystal_face
_name.object_id                         hkl
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With f as exptl_crystal_face
 
      _exptl_crystal_face.hkl = [f.index_h, f.index_h, f.index_l]
; 

save_


save__exptl_crystal_face.id

_definition.id                          '_exptl_crystal_face.id'
loop_
  _alias.definition_id
         '_exptl_crystal_face.id' 
_definition.update                      2013-04-18
_description.text                       
;
     Identifier which combines the crystal id and the face indices
     as a list. This is normally the key item of the category.
;
_name.category_id                       exptl_crystal_face
_name.object_id                         id
_type.purpose                           Composite
_type.source                            Derived
_type.container                         List
_type.contents                          'Code,Matrix(Index,Index,index)'
_type.dimension [1]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With f as exptl_crystal_face
 
        _exptl_crystal_face.id = [ f.crystal_id, f.hkl ]
; 

save_


save__exptl_crystal_face.index_h

_definition.id                          '_exptl_crystal_face.index_h'
loop_
  _alias.definition_id
         '_exptl_crystal_face.index_h'           
         '_exptl_crystal_face_index_h' 
_name.category_id                       exptl_crystal_face
_name.object_id                         index_h
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__exptl_crystal_face.index_k

_definition.id                          '_exptl_crystal_face.index_k'
loop_
  _alias.definition_id
         '_exptl_crystal_face.index_k'           
         '_exptl_crystal_face_index_k' 
_name.category_id                       exptl_crystal_face
_name.object_id                         index_k
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__exptl_crystal_face.index_l

_definition.id                          '_exptl_crystal_face.index_l'
loop_
  _alias.definition_id
         '_exptl_crystal_face.index_l'           
         '_exptl_crystal_face_index_l' 
_name.category_id                       exptl_crystal_face
_name.object_id                         index_l
_type.contents                          Integer
_type.purpose                           Number
_description.text                       
;
     The index of a reciprocal space vector.
;
_enumeration.range                      -1000:1000
_type.source                            Recorded
_type.container                         Single
_definition.update                      2013-04-16
_units.code                             none

save_


save__exptl_crystal_face.key

_definition.id                          '_exptl_crystal_face.key'
loop_
  _alias.definition_id
         '_exptl_crystal_face.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of EXPTL_CRYSTAL items
     in a looped list.
;
_name.category_id                       exptl_crystal_face
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          'Code,Matrix(Index,Index,index)'
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _exptl_crystal_face.key = _exptl_crystal_face.id'

save_


save__exptl_crystal_face.perp_dist

_definition.id                          '_exptl_crystal_face.perp_dist'
loop_
  _alias.definition_id
         '_exptl_crystal_face.perp_dist'         
         '_exptl_crystal_face_perp_dist' 
_definition.update                      2012-11-22
_description.text                       
;
     Perpendicular distance of face to the centre of rotation of the crystal.
;
_name.category_id                       exptl_crystal_face
_name.object_id                         perp_dist
_type.purpose                           Measurand
_type.source                            Recorded
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             millimetres

save_


save_SPACE_GROUPS

_definition.id                          SPACE_GROUPS
_definition.scope                       Category
_definition.class                       Ref-loop
_definition.update                      2013-09-08
_description.text                       
;
     Contains all the data items that refer to the space group as a
     whole, such as its name, crystal system etc. It may be looped,
     for example, in a list of space groups and their properties.
 
     Only a subset of the SPACE_GROUP category items appear in the
     core dictionary.  The remainder are found in the cif_sym
     dictionary.
 
     Space group types are identified by their International Tables
     for Crystallography Vol. A number. Specific settings of the
     space groups can be identified either by their Hall symbol
     or by specifying their symmetry operations.
 
     The commonly-used Hermann-Mauguin symbol determines the
     space group type uniquely but several different Hermann-Mauguin
     symbols may refer to the same space group type. It contains
     information on the choice of the basis, but not on the
     choice of origin.  Different formats for the Hermann-Mauguin
     symbol are found in the cif_sym dictionary.
 
;
_name.category_id                       EXPTL
_name.object_id                         SPACE_GROUPS
_category.key_id                        '_space_groups.key'
_category.key_list ['_space_groups.key']
loop_
  _description_example.case
         
;
     In an instance document this category is typically invoked as
 
            loop_ _exptl_crystals.key
                           ${"frame":"space_group_1"}$
                           ${"frame":"space_group_2"}$
; 

save_


save__space_groups.key

_definition.id                          '_space_groups.key'
loop_
  _alias.definition_id
         '_space_groups.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Unique key code to a set of SPACE_GROUP items in a looped list.
;
_name.category_id                       space_groups
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Ref-table
_type.contents                          Code
loop_
  _description_example.case
         '       ${"frame":"sg_set_1}$      ' 

save_


save_SPACE_GROUP

_definition.id                          SPACE_GROUP
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to specify space group
     information about the crystal used in the diffraction measurements.
;
_name.category_id                       SPACE_GROUPS
_name.object_id                         SPACE_GROUP

save_


save__space_group.crystal_system

_definition.id                          '_space_group.crystal_system'
loop_
  _alias.definition_id
         '_space_group.crystal_system' 
_definition.update                      2014-06-12
_description.text                       
;
     The name of the system of geometric crystal classes of space
     groups (crystal system) to which the space group belongs.
     Note that rhombohedral space groups belong to the
     trigonal system.
;
_name.category_id                       space_group
_name.object_id                         crystal_system
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
         triclinic           
         monoclinic          
         orthorhombic        
         tetragonal          
         trigonal  
         hexagonal           
         cubic 
_enumeration.default                    triclinic

save_


save__space_group.id

_definition.id                          '_space_group.id'
loop_
  _alias.definition_id
         '_space_group.id'   
         '_space_group_id' 
_definition.update                      2012-11-22
_description.text                       
;
     Code identifying a space group if multiple symmetries.
     See _exptl_crystals.key.
;
_name.category_id                       space_group
_name.object_id                         id
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__space_group.IT_number

_definition.id                          '_space_group.IT_number'
loop_
  _alias.definition_id
         '_space_group.IT_number'      
         '_space_group_IT_number' 
_definition.update                      2012-11-22
_description.text                       
;
     The number as assigned in International Tables for Crystallography
     Vol A, specifying the proper affine class (i.e. the orientation
     preserving affine class) of space groups (crystallographic space
     group type) to which the space group belongs. This number defines
     the space group type but not the coordinate system expressed.
;
_name.category_id                       space_group
_name.object_id                         IT_number
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Integer
_enumeration.range                      1:

save_


save__space_group.name_H_M_alt

_definition.id                          '_space_group.name_H_M_alt'
loop_
  _alias.definition_id
         '_space_group.name_H_M_alt'   
         '_space_group_name_H-M_alt'   
         '_space_group.name_H-M_alt' 
_definition.update                      2013-03-09
_description.text                       
;
    _space_group.name_H_M_alt allows for any Hermann-Mauguin symbol
     to be given. The way in which this item is used is determined
     by the user and in general is not intended to be interpreted by
     computer. It may, for example, be used to give one of the
     extended Hermann-Mauguin symbols given in Table 4.3.1 of
     International Tables for Crystallography Vol. A (1995) or
     a Hermann-Mauguin symbol for a conventional or unconventional
     setting.
     Each component of the space group name is separated by a
     space or underscore. The use of space is strongly
     recommended.  The underscore is only retained because it
     was used in earlier archived files. It should not be
     used in new CIFs. Subscripts should appear without special
     symbols. Bars should be given as negative signs before the
     numbers to which they apply.
     The commonly used Hermann-Mauguin symbol determines the space
     group type uniquely but a given space group type may be
     described by more than one Hermann-Mauguin symbol. The space
     group type is best described using _space_group_IT_number.
     The Hermann-Mauguin symbol may contain information on the
     choice of basis though not on the choice of origin. To
     define the setting uniquely use _space_group.name_Hall or
     list the symmetry operations.
;
_name.category_id                       space_group
_name.object_id                         name_H_M_alt
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
  _description_example.detail
         'P 1 21/m 1'        'space group No. 10'          
         'P 2/n 2/n 2/n (origin at -1)'          'space group No. 48 origin 2'           
         'R -3 2/m'          'space group No. 166 rhomb'   
         
;         loop_
         _space_group.id
         _space_group.name_H_M_alt
                          '1'   'C m c m'
                          '2'   'C 2/c 2/m 21/m'
                          '3'   'A m a m'
;        'three examples for space group No. 63' 

save_


save__space_group.name_Hall

_definition.id                          '_space_group.name_Hall'
loop_
  _alias.definition_id
         '_space_group.name_Hall'      
         '_space_group_name_Hall' 
_definition.update                      2012-11-22
_description.text                       
;
     Space group symbol defined by Hall. Each component of the
     space group name is separated by a space or an underscore.
     The use of space is strongly recommended because it specifies
     the coordinate system. The underscore in the name is only
     retained because it was used in earlier archived files. It
     should not be used in new CIFs.
     Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525
          [See also International Tables for Crystallography,
          Vol.B (1993) 1.4 Appendix B]
;
_name.category_id                       space_group
_name.object_id                         name_Hall
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'P 2ac  2n'         
         '-R 3 2"'           
         'P 61 2 2 (0 0 -1)' 

save_


save_SPACE_GROUP_SYMOP

_definition.id                          SPACE_GROUP_SYMOP
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to describe symmetry equivalent sites
     in the crystal unit cell.
;
_name.category_id                       SPACE_GROUP
_name.object_id                         SPACE_GROUP_SYMOP
_category.key_id                        '_space_group_symop.key'
_category.key_list ['_space_group_symop.id']

save_


save__space_group_symop.id

_definition.id                          '_space_group_symop.id'
loop_
  _alias.definition_id
         '_space_group_symop.id'       
         '_space_group_symop_id'       
         '_space_group_symop.sg_id'    
         '_space_group_symop_sg_id' 
_definition.update                      2012-11-22
_description.text                       
;
     A sequential number that identifies each symmetry operation.
     The identity operation (i.e. _space_group_symop.operation_xyz
     set to 'x,y,z') should be set to 1.
;
_name.category_id                       space_group_symop
_name.object_id                         id
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__space_group_symop.key

_definition.id                          '_space_group_symop.key'
loop_
  _alias.definition_id
         '_space_group_symop.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of space_group_symop items
     in a looped list.
;
_name.category_id                       space_group_symop
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Index
loop_
  _method.purpose
  _method.expression
         Evaluation          '         _symmetry_equiv.key = _space_group_symop.id'

save_


save__space_group_symop.operation_xyz

_definition.id                          '_space_group_symop.operation_xyz'
loop_
  _alias.definition_id
         '_space_group_symop.operation_xyz'      
         '_space_group_symop_operation_xyz' 
_definition.update                      2012-11-22
_description.text                       
;
     A parsable string giving one of the symmetry operations of the
     space group in algebraic form.  If W is a matrix representation
     of the rotational part of the symmetry operation defined by the
     positions and signs of x, y and z, and w is a column of
     translations defined by fractions, an equivalent position
     X' is generated from a given position X by the equation
 
               X' = WX + w
 
     (Note: X is used to represent bold_italics_x in International
     Tables for Crystallography Vol. A, Part 5)
 
     When a list of symmetry operations is given, it must contain
     a complete set of coordinate representatives which generates
     all the operations of the space group by the addition of
     all primitive translations of the space group. Such
     representatives are to be found as the coordinates of
     the general-equivalent position in International Tables for
     Crystallography Vol. A (2002), to which it is necessary to
     add any centring translations shown above the
     general-equivalent position.
 
     That is to say, it is necessary to list explicitly all the
     symmetry operations required to generate all the atoms in
     the unit cell defined by the setting used.
;
_name.category_id                       space_group_symop
_name.object_id                         operation_xyz
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
  _description_example.detail
         'x,1/2-y,1/2+z'     'glide reflection through the plane (x,1/4,z) with glide vector (1/2)c'

save_


save_SYMMETRY

_definition.id                          SYMMETRY
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to describe symmetry information
     used in crystallographic structure studies.
;
_name.category_id                       EXPTL
_name.object_id                         SYMMETRY

save_


save__symmetry.cell_setting

_definition.id                          '_symmetry.cell_setting'
loop_
  _alias.definition_id
         '_symmetry.cell_setting'      
         '_symmetry_cell_setting'      
         '_space_group_crystal_system' 
_definition.update                      2013-04-11
_description.text                       
;
     Code for cell settings for this space-group symmetry.
;
_name.category_id                       symmetry
_name.object_id                         cell_setting
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
         triclinic           
         monoclinic          
         orthorhombic        
         tetragonal          
         rhombohedral        
         trigonal  
         hexagonal           
         cubic 
_enumeration.default                    triclinic
loop_
  _method.purpose
  _method.expression
         Validation          
;
    setting = _symmetry.cell_setting
    a   = _cell_length.a
    b   = _cell_length.b
    c   = _cell_length.c
    d   = 0.01
    alp = _cell_angle.alpha
    bet = _cell_angle.beta
    gam = _cell_angle.gamma
    warn_len = 'Possible mismatch between cell lengths and cell setting'
    warn_ang = 'Possible mismatch between cell angles and cell setting'
 
    If(setting == 'triclinic') {
      If( Abs(a-b)<d || Abs(a-c)<d || Abs(b-c)<d )          Alert('B', warn_len)
      If( Abs(alp-90)<d || Abs(bet-90)<d || Abs(gam-90)<d ) Alert('B', warn_ang)
    }
    Else If(setting == 'monoclinic') {
      If(( Abs(a-b)<d && Abs(a-c)<d ) ||
         ( Abs(a-b)<d && Abs(b-c)<d ) ||
         ( Abs(a-c)<d && Abs(b-c)<d ))                      Alert('B', warn_len)
      If( Abs(alp-90)<d && Abs(bet-90)<d && Abs(gam-90)<d ) Alert('B', warn_ang)
      If(( Abs(alp-90)>d && Abs(bet-90)>d ) ||
         ( Abs(alp-90)>d && Abs(gam-90)>d ) ||
         ( Abs(bet-90)>d && Abs(gam-90)>d ) )               Throw( warn_ang)
    }
    Else If(setting == 'orthorhombic') {
      If( Abs(a-b)<d || Abs(a-c)<d || Abs(b-c)<d )          Alert('B',warn_len)
      If( Abs(alp-90)>d || Abs(bet-90)>d || Abs(gam-90)>d ) Throw( warn_ang)
    }
    Else If(setting == 'tetragonal') {
      If( Abs(a-b)<d && Abs(a-c)<d && Abs(b-c)<d )          Alert('B',warn_len)
      If( Abs(a-b)>d && Abs(a-c)>d )                        Throw( warn_len)
      If( Abs(alp-90)>d || Abs(bet-90)>d || Abs(gam-90)>d ) Throw( warn_ang)
    }
    Else If(setting == 'trigonal' || setting == 'hexagonal') {
      If( Abs(a-b)<d && Abs(a-c)<d && Abs(b-c)<d )          Alert('B', warn_len)
      If( Abs(a-b)>d && Abs(a-c)>d )                        Throw( warn_len)
      If( Abs(alp-90)<d && Abs(bet-90)<d && Abs(gam-90)<d ) Throw( warn_ang)
      If( Abs(gam-120)>d || Abs(alp-90)>d || Abs(bet-90)>d) Throw( warn_ang)
    }
    Else If(setting == 'rhombohedral') {
      If( Abs(a-b)>d || Abs(a-c)>d || Abs(b-c)>d )          Throw( warn_len)
      If( Abs(alp-90)<d || Abs(bet-90)<d || Abs(gam-90)<d ) Alert('B', warn_ang)
      If( Abs(alp-bet)>d || Abs(alp-gam)>d || Abs(bet-gam)>d) Throw( warn_ang)
    }
    Else If(setting == 'cubic') {
      If( Abs(a-b)>d || Abs(a-c)>d || Abs(b-c)>d )          Throw( warn_len)
      If( Abs(alp-90)>d || Abs(bet-90)>d || Abs(gam-90)>d ) Throw( warn_ang)
    }
; 

save_


save__symmetry.Int_Tables_number

_definition.id                          '_symmetry.Int_Tables_number'
loop_
  _alias.definition_id
         '_symmetry.Int_Tables_number'           
         '_symmetry_Int_Tables_number' 
_definition.update                      2012-11-22
_description.text                       
;
     Space-group number from International Tables for Cryst., Vol. A.
;
_name.category_id                       symmetry
_name.object_id                         Int_Tables_number
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:230

save_


save__symmetry.multiplicity

_definition.id                          '_symmetry.multiplicity'
loop_
  _alias.definition_id
         '_symmetry.multiplicity' 
_definition.update                      2012-11-22
_description.text                       
;
     Number of unique symmetry elements in the space group.
;
_name.category_id                       symmetry
_name.object_id                         multiplicity
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Count
_enumeration.range                      1:192
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     n =  0
 
     Loop  s  as  symmetry_equiv  n +=  1
 
      _symmetry.multiplicity  =   n
; 

save_


save__symmetry.space_group_name_H_M

_definition.id                          '_symmetry.space_group_name_H_M'
loop_
  _alias.definition_id
         '_symmetry.space_group_name_H_M'        
         '_symmetry_space_group_name_H-M'        
         '_symmetry.space_group_name_H-M' 
_definition.update                      2013-04-07
_description.text                       
;
     Hermann-Mauguin space-group symbol. Note that the H-M symbol does
     not necessarily contain complete information about the symmetry
     and the space-group origin. If used always supply the FULL symbol
     from International Tables for Crystallography, Vol. A (1987) and
     indicate the origin and the setting if it is not implicit. If
     there is any doubt that the equivalent positions can be uniquely
     deduced from this symbol specify the _symmetry_equiv.pos_as_xyz
     or *_Hall data items as well. Leave spaces between symbols
     referring to different axes.
;
_name.category_id                       symmetry
_name.object_id                         space_group_name_H_M
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'P 1 21/m 1'        
         'P 2/n 2/n 2/n (origin at -1)'          
         'R -3 2/m' 

save_


save__symmetry.space_group_name_Hall

_definition.id                          '_symmetry.space_group_name_Hall'
loop_
  _alias.definition_id
         '_symmetry.space_group_name_Hall'       
         '_symmetry_space_group_name_Hall' 
_definition.update                      2012-11-22
_description.text                       
;
     Space-group symbol as described by Hall. This symbol gives the
     space-group setting explicitly. Leave spaces between the separate
     components of the symbol.
     Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525.
;
_name.category_id                       symmetry
_name.object_id                         space_group_name_Hall
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'P 2ac  2n'         
         '-R 3 2"'           
         'P 61 2 2 (0 0 -1)' 

save_


save_SYMMETRY_EQUIV

_definition.id                          SYMMETRY_EQUIV
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to describe symmetry equivalent sites
     in the crystal unit cell.
;
_name.category_id                       SYMMETRY
_name.object_id                         SYMMETRY_EQUIV
_category.key_id                        '_symmetry_equiv.key'
_category.key_list ['_symmetry_equiv.pos_site_id']

save_


save__symmetry_equiv.key

_definition.id                          '_symmetry_equiv.key'
loop_
  _alias.definition_id
         '_symmetry_equiv.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of SYMMETRY_EQUIV items
     in a looped list.
;
_name.category_id                       symmetry_equiv
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Index
loop_
  _method.purpose
  _method.expression
         Evaluation          '         _symmetry_equiv.key = _symmetry_equiv.pos_site_id'

save_


save__symmetry_equiv.pos_as_xyz

_definition.id                          '_symmetry_equiv.pos_as_xyz'
loop_
  _alias.definition_id
         '_symmetry_equiv.pos_as_xyz'  
         '_symmetry_equiv_pos_as_xyz' 
_definition.update                      2012-11-22
_description.text                       
;
     Symmetry equivalent position in the 'xyz' representation. Except
     for the space group P1, this data will be repeated in a loop.
     The format of the data item is as per International Tables for
     Crystallography, Vol. A. (1987). All equivalent positions should
     be entered, including those for lattice centring and a centre of
     symmetry, if present.
;
_name.category_id                       symmetry_equiv
_name.object_id                         pos_as_xyz
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         '-y+x,-y,1/3+z' 

save_


save__symmetry_equiv.pos_site_id

_definition.id                          '_symmetry_equiv.pos_site_id'
loop_
  _alias.definition_id
         '_symmetry_equiv.pos_site_id'           
         '_symmetry_equiv_pos_site_id'           
         '_symmetry_equiv.id' 
_definition.update                      2012-12-30
_description.text                       
;
     Index identifying each entry in the _symmetry_equiv.pos_as_xyz
     list. It is normally the sequence number of the entry in that
     list, and should be identified with the code 'n' in the geometry
     symmetry codes of the form 'n_klm'.
;
_name.category_id                       symmetry_equiv
_name.object_id                         pos_site_id
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     _symmetry_equiv.pos_site_id = Current_Row(symmetry_equiv) + 1
; 

save_


save__symmetry_equiv.R

_definition.id                          '_symmetry_equiv.R'
loop_
  _alias.definition_id
         '_symmetry_equiv.R' 
_definition.update                      2012-11-22
_description.text                       
;
     A matrix containing the symmetry rotation operations of a space group
 
                    |  r11  r12  r13  |
              R  =  |  r21  r22  r23  |
                    |  r31  r32  r33  |
;
_name.category_id                       symmetry_equiv
_name.object_id                         R
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
                       sm =  _symmetry_equiv.Seitz_matrix
 
        _symmetry_equiv.R =  [[sm[0,0],sm[0,1],sm[0,2]],
                              [sm[1,0],sm[1,1],sm[1,2]],
                              [sm[2,0],sm[2,1],sm[2,2]]]
; 

save_


save__symmetry_equiv.RT

_definition.id                          '_symmetry_equiv.RT'
loop_
  _alias.definition_id
         '_symmetry_equiv.RT' 
_definition.update                      2012-11-22
_description.text                       
;
     The TRANSPOSE of the symmetry rotation matrix representing the point
     group opertions of the space group
 
                     |  r11  r21  r31  |
              RT  =  |  r12  r22  r32  |
                     |  r13  r23  r33  |
;
_name.category_id                       symmetry_equiv
_name.object_id                         RT
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
        _symmetry_equiv.RT =  Transpose (_symmetry_equiv.R)
; 

save_


save__symmetry_equiv.Seitz_matrix

_definition.id                          '_symmetry_equiv.Seitz_matrix'
loop_
  _alias.definition_id
         '_symmetry_equiv.Seitz_matrix' 
_definition.update                      2012-11-22
_description.text                       
;
     A matrix containing the symmetry operations of a space group
     in 4x4 Seitz format.
 
                    |  r11  r12  r13  t1  |
       | R  T |     |  r21  r22  r23  t2  |
       | 0  1 |     |  r31  r32  r33  t3  |
                    |   0    0    0    1  |
;
_name.category_id                       symmetry_equiv
_name.object_id                         Seitz_matrix
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [4  4]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
   _symmetry_equiv.Seitz_matrix =  SeitzFromJones (_symmetry_equiv.pos_as_xyz)
; 

save_


save__symmetry_equiv.T

_definition.id                          '_symmetry_equiv.T'
loop_
  _alias.definition_id
         '_symmetry_equiv.T' 
_definition.update                      2012-11-22
_description.text                       
;
     A vector containing the symmetry translation operations of a space group.
;
_name.category_id                       symmetry_equiv
_name.object_id                         T
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
                       sm =  _symmetry_equiv.Seitz_matrix
 
        _symmetry_equiv.T =   [sm[0,3],sm[1,3],sm[2,3]]
; 

save_


save_FUNCTION

_definition.id                          FUNCTION
_definition.scope                       Category
_definition.class                       Functions
_definition.update                      2012-12-18
_description.text                       
;
    The crystallographic functions the invoked in the definition
    methods of CORE STRUCTURE data items defined and used with in
    the Crystallographic Information Framework (CIF).
;
_name.category_id                       CIF_CORE
_name.object_id                         FUNCTION

save_


save__function.AtomType

_definition.id                          '_function.AtomType'
_definition.update                      2013-04-17
_description.text                       
;
     The function
                   r  =  AtomType( s )
 
     returns an atom type symbol (element name) from the atom site label.
;
_name.category_id                       function
_name.object_id                         AtomType
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     Function AtomType( s :[Single, Code])  {  # atom label
 
        m = Len(s)
        n = 1
        If (m > 1 and s[1] not in '0123456789') n = 2
        If (m > 2 and s[2]     in '+-'        ) n = 3
        If (m > 3 and s[3]     in '+-'        ) n = 4
 
                 AtomType =  s[0:n]
     }
; 

save_


save__function.Closest

_definition.id                          '_function.Closest'
_definition.update                      2012-10-16
_description.text                       
;
     The function
                   u, d  =  Closest( v, u )
 
     returns the real coordinate vector U which is the closest cell-
     translated occurence of the vector V to the vector W.  D is the
     cell translation vector required to move V to U.
;
_name.category_id                       function
_name.object_id                         Closest
_type.purpose                           Number
_type.source                            Derived
_type.container                         List
_type.contents                          'Matrix(Real,Real,Real)'
_type.dimension [2]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     Function Closest( v :[Matrix, Real],   # coord vector to be cell translated
                       w :[Matrix, Real]) { # target vector
 
            d  =  v - w
            t  =  Int( Mod( 99.5 + d, 1.0 ) - d )
 
            Closest = List ( v+t, t )
     }
; 

save_


save__function.SeitzFromJones

_definition.id                          '_function.SeitzFromJones'
_definition.update                      2013-04-24
_description.text                       
;
     The function
                   s  =  SeitzFromJones( j )
 
     returns a 4x4 Seitz matrix from the Jones faithful representation of
     the equivalent position which is a character string e.g. 1/2+x,-x,z.
;
_name.category_id                       function
_name.object_id                         SeitzFromJones
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [4  4]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     Function SeitzFromJones( j :[Single, Text])  { # Jones symmetry notation
 
      joneschrs = "123456xyz/,+- "
      s         = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])
      axis      = 0
      sign      = 1
      inum      = 0
 
      do i=0,Len(j)-1    {
          c = j[i]
          If (c not in joneschrs) print 'illegal char in symmetry xyz'
 
          If      (c == ' ') Next
          If      (c == ',') {
                             axis     += 1
                             inum      = 0
                             sign      = 1
          }
          Else If (c == '+') sign      = +1
          Else If (c == '-') sign      = -1
          Else If (c == 'x') s[axis,0] = sign
          Else If (c == 'y') s[axis,1] = sign
          Else If (c == 'z') s[axis,2] = sign
          Else   {
               If (inum == 0)   m  = AtoI(c)
               If (inum == 1 and c != '/') print 'illegal num in symmetry xyz'
               If (inum == 2)   {
                                n  = AtoI(c)
                     If(n == 5) print 'illegal translation in symmetry xyz'
                     s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)
                     sign      = 1
               }
               inum += 1
       }  }
                          SeitzFromJones = s
    }
; 

save_


save__function.SymEquiv

_definition.id                          '_function.SymEquiv'
_definition.update                      2014-04-17
_description.text                       
;
     The function
                     xyz' =  SymEquiv( symop, xyz )
 
     returns a fractional coordinate vector xyz' which is input vector
     xyz transformed by the input symop 'n_pqr' applied to the symmetry
     equivalent matrix extracted from the category symmetry_equiv.
;
_name.category_id                       function
_name.object_id                         SymEquiv
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     Function SymEquiv( c :[Single, Symop],    # symop string n_pqr
                        x :[Matrix, Real]   ){  # fract coordinate vector
 
             s = symmetry_equiv [ SymKey( c ) ]
             SymEquiv = s.R * x + s.T + SymLat( c )
     }
; 

save_


save__function.SymKey

_definition.id                          '_function.SymKey'
_definition.update                      2012-12-17
_description.text                       
;
     The function
                   m  =  SymKey( s )
 
     returns an integer index to the Seitz matrices from the character
     string of the form 'n_pqr'.
;
_name.category_id                       function
_name.object_id                         SymKey
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:192
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     Function SymKey( s :[Single, Symop])  {  # symop string
 
            If (s == '.')   n = 1
            Else            n = AtoI(s[0])
 
                 SymKey =  n       # index from 1
     }
; 

save_


save__function.SymLat

_definition.id                          '_function.SymLat'
_definition.update                      2013-03-10
_description.text                       
;
     The function
                   v  =  SymLat( s )
 
     returns a vector of the cell translations applied to the coordinates
     from the character string of the form 'n_pqr'. i.e. p-5, q-5, r-5.
;
_name.category_id                       function
_name.object_id                         SymLat
_type.purpose                           Number
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     Function SymLat( s :[Single, Symop])  {  # symop string
 
            If (s[0] == ' ')  v = [ 5, 5, 5 ]
            Else              v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]
 
                  SymLat  =  v - 5
     }
; 

save_


save__function.Symop

_definition.id                          '_function.Symop'
_definition.update                      2006-06-30
_description.text                       
;
     The function
                   s  =  Symop( n, t )
 
     returns a character string of the form 'n_pqr' where n is the
     symmetry equivalent site number and [p,q,r] is the cell translation
     vector PLUS [5,5,5].
;
_name.category_id                       function
_name.object_id                         Symop
_type.purpose                           Composite
_type.source                            Derived
_type.container                         Single
_type.contents                          Symop
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     Function Symop( n  :[Single, Integer],   # symmetry equivalent site number
                     t  :[List  , Integer]) { # cell translation vector
 
            d  =  t + 5
         Symop =  `n` + '_' + `d[0]` + `d[1]` + `d[2]`
     }
; 

save_


save_MODEL

_definition.id                          MODEL
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
    Items in the MODEL Category specify data for the crystal structure
    postulated and modelled from the atomic coordinates derived and
    refined from the diffraction information. The structural model is
    described principally in terms of the geometry of the 'connected'
    atom sites and the crystal symmetry in which they reside.
;
_name.category_id                       CIF_CORE
_name.object_id                         MODEL

save_


save_GEOM

_definition.id                          GEOM
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-22
_description.text                       
;
     The CATEGORY of data items used to specify the geometry
     of the structural model as derived from the atomic sites.
     The geometry is expressed in terms of the interatomic
     angles (GEOM_ANGLE data), covalent bond distances
     (GEOM_BOND data), contact distances (GEOM_CONTACT data),
     hydrogen bonds (GEOM_HBOND data) and torsion geometry
     (GEOM_TORSION data).
     Geometry data are usually redundant, in that they can be
     calculated from other more fundamental quantities in the data
     block. However, they serve the dual purposes of providing a
     check on the correctness of both sets of data and of enabling
     the most important geometric data to be identified for
     publication by setting the appropriate publication flag.
;
_name.category_id                       MODEL
_name.object_id                         GEOM

save_


save__geom.bond_distance_incr

_definition.id                          '_geom.bond_distance_incr'
loop_
  _alias.definition_id
         '_geom.bond_distance_incr' 
_definition.update                      2012-11-22
_description.text                       
;
     Increment added to the bond radii for the atomic species to
     specify the maximum permitted "bonded" distance between two
     atom sites.
;
_name.category_id                       geom
_name.object_id                         bond_distance_incr
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.2
_units.code                             angstroms

save_


save__geom.bond_distance_min

_definition.id                          '_geom.bond_distance_min'
loop_
  _alias.definition_id
         '_geom.bond_distance_min' 
_definition.update                      2012-11-22
_description.text                       
;
     Minimum permitted "bonded" distance between two atom sites.
;
_name.category_id                       geom
_name.object_id                         bond_distance_min
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.2
_units.code                             angstroms

save_


save__geom.contact_distance_incr

_definition.id                          '_geom.contact_distance_incr'
loop_
  _alias.definition_id
         '_geom.contact_distance_incr' 
_definition.update                      2012-11-22
_description.text                       
;
     Increment added to the bond radii for the atomic species to
     specify the maximum permitted "contact" distance between two
     "non-bonded" atom sites.
;
_name.category_id                       geom
_name.object_id                         contact_distance_incr
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.2
_units.code                             angstroms

save_


save__geom.contact_distance_min

_definition.id                          '_geom.contact_distance_min'
loop_
  _alias.definition_id
         '_geom.contact_distance_min' 
_definition.update                      2012-11-22
_description.text                       
;
     Minimum permitted "contact" distance between two "non-bonded" atom sites.
;
_name.category_id                       geom
_name.object_id                         contact_distance_min
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.2
_units.code                             angstroms

save_


save__geom.special_details

_definition.id                          '_geom.special_details'
loop_
  _alias.definition_id
         '_geom.special_details'       
         '_geom_special_details'       
         '_geom.details' 
_definition.update                      2012-11-22
_description.text                       
;
     Description of geometry information not covered by the existing data
     names in the geometry categories, such as least-squares planes.
;
_name.category_id                       geom
_name.object_id                         special_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_GEOM_ANGLE

_definition.id                          GEOM_ANGLE
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to specify the geometry angles in the
     structural model as derived from the atomic sites.
;
_name.category_id                       GEOM
_name.object_id                         GEOM_ANGLE
_category.key_id                        '_geom_angle.key'
_category.key_list ['_geom_angle.atom_site_label_1'  
                   '_geom_angle.atom_site_label_2'  
                   '_geom_angle.atom_site_label_3'  
                   '_geom_angle.site_symmetry_1'  '_geom_angle.site_symmetry_2'  
                   '_geom_angle.site_symmetry_3']
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     dmin =  _geom.bond_distance_min
 
     Loop  m1  as  model_site  :i  {   # loop vertex model site
 
        rad1  =   m1.radius_bond + _geom.bond_distance_incr
 
        Loop  m2  as  model_site  :j  {  # loop first target site
 
           If (i==j or m1.mole_index != m2.mole_index) Next
           v1 =  m2.Cartn_xyz - m1.Cartn_xyz
           d1 =  Norm (v1)
 
           If (d1<dmin or d1>(rad1+m2.radius_bond))  Next
 
           rad2  =   m2.radius_bond + _geom.bond_distance_incr
 
           Loop  m3  as  model_site  :k>j  {  # loop second target site
 
              If (i==k or m1.mole_index != m3.mole_index) Next
              v2 =  m3.Cartn_xyz - m1.Cartn_xyz
              d2 =  Norm (v2)
 
              If (d2<dmin or d2>(rad2+m3.radius_bond)) Next
 
              angle =  Acosd ( v1*v2 / (d1*d2) )
 
              geom_angle( .id        =  List ( m2.id, m1.id, m3.id ),
                          .distances =  List ( d1, d2 ),
                          .value     =  angle )
     }   }   }
; 

save_


save__geom_angle.atom_site_label_1

_definition.id                          '_geom_angle.atom_site_label_1'
loop_
  _alias.definition_id
         '_geom_angle.atom_site_label_1'         
         '_geom_angle_atom_site_label_1'         
         '_geom_angle.atom_site_id_1' 
_name.category_id                       geom_angle
_name.object_id                         atom_site_label_1
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_angle.atom_site_label_2

_definition.id                          '_geom_angle.atom_site_label_2'
loop_
  _alias.definition_id
         '_geom_angle.atom_site_label_2'         
         '_geom_angle_atom_site_label_2'         
         '_geom_angle.atom_site_id_2' 
_name.category_id                       geom_angle
_name.object_id                         atom_site_label_2
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_angle.atom_site_label_3

_definition.id                          '_geom_angle.atom_site_label_3'
loop_
  _alias.definition_id
         '_geom_angle.atom_site_label_3'         
         '_geom_angle_atom_site_label_3'         
         '_geom_angle.atom_site_id_3' 
_name.category_id                       geom_angle
_name.object_id                         atom_site_label_3
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_angle.distances

_definition.id                          '_geom_angle.distances'
loop_
  _alias.definition_id
         '_geom_angle.distances' 
_definition.update                      2012-11-22
_description.text                       
;
     The pair of distances between sites 1 - 2 and 2 - 3.
;
_name.category_id                       geom_angle
_name.object_id                         distances
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         List
_type.contents                          Real
_type.dimension [2]
_units.code                             angstroms

save_


save__geom_angle.id

_definition.id                          '_geom_angle.id'
loop_
  _alias.definition_id
         '_geom_angle.id' 
_definition.update                      2012-11-22
_description.text                       
;
     Atom site labels and symmetry operators as pairs for each of the
     three atom sites which identify the angle. The second label-symop
     pair in the list identifies the site at the apex of the angle.
;
_name.category_id                       geom_angle
_name.object_id                         id
_type.purpose                           Composite
_type.source                            Derived
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  a  as  geom_angle
 
         _geom_angle.id =  [[ a.atom_site_label_1, a.site_symmetry_1 ],
                            [ a.atom_site_label_2, a.site_symmetry_2 ],
                            [ a.atom_site_label_3, a.site_symmetry_3 ]]
; 

save_


save__geom_angle.key

_definition.id                          '_geom_angle.key'
loop_
  _alias.definition_id
         '_geom_angle.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of GEOM_ANGLE items
     in a looped list.
;
_name.category_id                       geom_angle
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Definition          '              _type.contents = Type_Contents(geom_angle.id)'        
         Evaluation          '              _geom_angle.key = _geom_angle.id' 

save_


save__geom_angle.publ_flag

_definition.id                          '_geom_angle.publ_flag'
loop_
  _alias.definition_id
         '_geom_angle.publ_flag'       
         '_geom_angle_publ_flag' 
_definition.update                      2012-11-22
_description.text                       
;
     Code signals if the angle is referred to in a publication or
     should be placed in a table of significant angles.
;
_name.category_id                       geom_angle
_name.object_id                         publ_flag
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         no        'do not include angle in special list'  
         n         'abbreviation for "no"'       
         yes       'do include angle in special list'      
         y         'abbreviation for "yes"' 
_enumeration.default                    no

save_


save__geom_angle.site_symmetry_1

_definition.id                          '_geom_angle.site_symmetry_1'
loop_
  _alias.definition_id
         '_geom_angle.site_symmetry_1'           
         '_geom_angle_site_symmetry_1' 
_name.category_id                       geom_angle
_name.object_id                         site_symmetry_1
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_angle.site_symmetry_2

_definition.id                          '_geom_angle.site_symmetry_2'
loop_
  _alias.definition_id
         '_geom_angle.site_symmetry_2'           
         '_geom_angle_site_symmetry_2' 
_name.category_id                       geom_angle
_name.object_id                         site_symmetry_2
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_angle.site_symmetry_3

_definition.id                          '_geom_angle.site_symmetry_3'
loop_
  _alias.definition_id
         '_geom_angle.site_symmetry_3'           
         '_geom_angle_site_symmetry_3' 
_name.category_id                       geom_angle
_name.object_id                         site_symmetry_3
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_angle.value

_definition.id                          '_geom_angle.value'
loop_
  _alias.definition_id
         '_geom_angle.value'           
         '_geom_angle' 
_definition.update                      2012-12-14
_description.text                       
;
     Angle defined by the sites identified by _geom_angle.id
;
_name.category_id                       geom_angle
_name.object_id                         value
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      -180.:180.
_units.code                             degrees
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a as geom_angle
 
     xc = List()
 
     For [label,symop] in  a.id   {
 
         xf   =   SymEquiv(symop,  _atom_site[label].fract_xyz)
 
         xc ++=  _atom_sites_Cartn_transform.matrix * xf
      }
         v1,v2  =  xc[0]-xc[1], xc[2]-xc[1]
 
      _geom_angle.value =  Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) )
; 

save_


save__geom_angle.value_su

_definition.id                          '_geom_angle.value_su'
loop_
  _alias.definition_id
         '_geom_angle.value_su'        
         '_geom_angle_su'    
         '_geom_angle.value_esd' 
_definition.update                      2012-12-14
_description.text                       
;
     Standard Uncertainty of the
     angle defined by the sites identified by _geom_angle.id
;
_name.category_id                       geom_angle
_name.object_id                         value_su
_name.linked_item_id                    '_geom_angle.value'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_units.code                             degrees

save_


save_GEOM_BOND

_definition.id                          GEOM_BOND
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to specify the geometry bonds in the
     structural model as derived from the atomic sites.
;
_name.category_id                       GEOM
_name.object_id                         GEOM_BOND
_category.key_id                        '_geom_bond.key'
_category.key_list ['_geom_bond.atom_site_label_1'  
                   '_geom_bond.atom_site_label_2'  '_geom_bond.site_symmetry_1'  
                   '_geom_bond.site_symmetry_2']
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     dmin =  _geom.bond_distance_min
 
     Loop  m1  as  model_site  :i  {
 
        rad   =   m1.radius_bond + _geom.bond_distance_incr
 
        Loop  m2  as  model_site  :j  {
 
           If (i==j or m1.mole_index != m2.mole_index) Next
 
           d =  Norm (m1.Cartn_xyz - m2.Cartn_xyz)
 
           If (d<dmin or d>(rad+m2.radius_bond)) Next
 
           geom_bond( .id        =  List ( m1.id, m2.id ),
                      .distance  =  d  )
      }   }
; 

save_


save__geom_bond.atom_site_label_1

_definition.id                          '_geom_bond.atom_site_label_1'
loop_
  _alias.definition_id
         '_geom_bond.atom_site_label_1'          
         '_geom_bond_atom_site_label_1'          
         '_geom_bond.atom_site_id_1' 
_name.category_id                       geom_bond
_name.object_id                         atom_site_label_1
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_bond.atom_site_label_2

_definition.id                          '_geom_bond.atom_site_label_2'
loop_
  _alias.definition_id
         '_geom_bond.atom_site_label_2'          
         '_geom_bond_atom_site_label_2'          
         '_geom_bond.atom_site_id_2' 
_name.category_id                       geom_bond
_name.object_id                         atom_site_label_2
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_bond.distance

_definition.id                          '_geom_bond.distance'
loop_
  _alias.definition_id
         '_geom_bond.distance'         
         '_geom_bond_distance'         
         '_geom_bond.dist' 
_definition.update                      2012-12-14
_description.text                       
;
     Intramolecular bond distance between the sites identified
     by _geom_bond.id
;
_name.category_id                       geom_bond
_name.object_id                         distance
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With b as geom_bond
 
     xc = List()
 
     For [label,symop] in  b.id   {
 
         xf   =   SymEquiv(symop, _atom_site[label].fract_xyz)
 
         xc ++=  _atom_sites_Cartn_transform.matrix * xf
      }
      _geom_bond.distance =  Norm ( xc[0] - xc[1] )
; 

save_


save__geom_bond.distance_su

_definition.id                          '_geom_bond.distance_su'
loop_
  _alias.definition_id
         '_geom_bond.distance_su'      
         '_geom_bond_distance_su'      
         '_geom_bond.dist_esd' 
_definition.update                      2012-12-14
_description.text                       
;
     Standard Uncertainty of the intramolecular bond distance
     between the sites identified by _geom_bond.id
;
_name.category_id                       geom_bond
_name.object_id                         distance_su
_name.linked_item_id                    '_geom_bond.distance'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             angstroms

save_


save__geom_bond.id

_definition.id                          '_geom_bond.id'
loop_
  _alias.definition_id
         '_geom_bond.id' 
_definition.update                      2012-11-22
_description.text                       
;
     Identity of bond distance in terms of the atom site labels and
     symmetry operators as pairs for each of the two "bonded" atom sites.
;
_name.category_id                       geom_bond
_name.object_id                         id
_type.purpose                           Composite
_type.source                            Derived
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [2]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  a  as  geom_bond
 
           _geom_bond.id =  [[ a.atom_site_label_1, a.site_symmetry_1 ],
                             [ a.atom_site_label_2, a.site_symmetry_2 ]]
; 

save_


save__geom_bond.key

_definition.id                          '_geom_bond.key'
loop_
  _alias.definition_id
         '_geom_bond.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of GEOM_BOND items
     in a looped list.
;
_name.category_id                       geom_bond
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [2]
loop_
  _method.purpose
  _method.expression
         Definition          '              _type.contents = Type_Contents(geom_bond.id)'         
         Evaluation          '              _geom_bond.key = _geom_bond.id' 

save_


save__geom_bond.multiplicity

_definition.id                          '_geom_bond.multiplicity'
loop_
  _alias.definition_id
         '_geom_bond.multiplicity'     
         '_geom_bond_multiplicity' 
_definition.update                      2013-01-22
_description.text                       
;
     The number of times the given bond appears in the environment
     of the atoms labelled _geom_bond.atom_site_label_1. In cases
     where the full list of bonds is given, one of the series of
     equivalent bonds may be assigned the appropriate multiplicity
     while the others are assigned a value of 0.
;
_name.category_id                       geom_bond
_name.object_id                         multiplicity
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Count
_enumeration.range                      1:

save_


save__geom_bond.publ_flag

_definition.id                          '_geom_bond.publ_flag'
loop_
  _alias.definition_id
         '_geom_bond.publ_flag'        
         '_geom_bond_publ_flag' 
_definition.update                      2012-11-22
_description.text                       
;
     This code signals whether the angle is referred to in a
     publication or should be placed in a table of significant angles.
;
_name.category_id                       geom_bond
_name.object_id                         publ_flag
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         no        'do not include bond in special list'   
         n         'abbreviation for "no"'       
         yes       'do include bond in special list'       
         y         'abbreviation for "yes"' 
_enumeration.default                    no

save_


save__geom_bond.site_symmetry_1

_definition.id                          '_geom_bond.site_symmetry_1'
loop_
  _alias.definition_id
         '_geom_bond.site_symmetry_1'  
         '_geom_bond_site_symmetry_1' 
_name.category_id                       geom_bond
_name.object_id                         site_symmetry_1
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_bond.site_symmetry_2

_definition.id                          '_geom_bond.site_symmetry_2'
loop_
  _alias.definition_id
         '_geom_bond.site_symmetry_2'  
         '_geom_bond_site_symmetry_2' 
_name.category_id                       geom_bond
_name.object_id                         site_symmetry_2
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_bond.valence

_definition.id                          '_geom_bond.valence'
loop_
  _alias.definition_id
         '_geom_bond.valence'          
         '_geom_bond_valence' 
_definition.update                      2012-12-11
_description.text                       
;
     Bond valence calculated from the bond distance.
;
_name.category_id                       geom_bond
_name.object_id                         valence
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             electrons

save_


save_GEOM_CONTACT

_definition.id                          GEOM_CONTACT
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to specify the interatomic
     contact distances in the structural model.
;
_name.category_id                       GEOM
_name.object_id                         GEOM_CONTACT
_category.key_id                        '_geom_contact.key'
_category.key_list ['_geom_contact.atom_site_label_1'  
                   '_geom_contact.atom_site_label_2'  
                   '_geom_contact.site_symmetry_1'  
                   '_geom_contact.site_symmetry_2']
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     Loop  m1  as  model_site  {
 
        rb  =   m1.radius_bond    + _geom.bond_distance_incr
        rc  =   m1.radius_contact + _geom.contact_distance_incr
 
        Loop  m2  as  model_site  {
 
           If (m2.id[1] != '1_555')  Next
           radb  =   rb + m2.radius_bond
           radc  =   rc + m2.radius_contact
           label =   m2.id[0]
 
           Loop  s  as  symmetry_equiv  :ns   {
 
              axyz      =   s.R * m2.fract_xyz + s.T
 
              Do i = -2,2 { Do j = -2,2 { Do k = -2,2 { # cell translations
 
                 tran  =   List ([i,j,k])
                 bxyz  =   axyz + tran
                 cxyz  =  _atom_sites_Cartn_transform.matrix * bxyz
                 d     =   Norm (cxyz - m1.Cartn_xyz)
 
                 If (d < radb or d > radc) Next
 
                 id        =  List( m1.id, List( label, Symop(ns+1,tran) ) )
 
                 geom_contact( .id        =  id,
                               .distance  =  d  )
     }  }  }  }  }  }
; 

save_


save__geom_contact.atom_site_label_1

_definition.id                          '_geom_contact.atom_site_label_1'
loop_
  _alias.definition_id
         '_geom_contact.atom_site_label_1'       
         '_geom_contact_atom_site_label_1'       
         '_geom_contact.atom_site_id_1' 
_name.category_id                       geom_contact
_name.object_id                         atom_site_label_1
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_contact.atom_site_label_2

_definition.id                          '_geom_contact.atom_site_label_2'
loop_
  _alias.definition_id
         '_geom_contact.atom_site_label_2'       
         '_geom_contact_atom_site_label_2'       
         '_geom_contact.atom_site_id_2' 
_name.category_id                       geom_contact
_name.object_id                         atom_site_label_2
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_contact.distance

_definition.id                          '_geom_contact.distance'
loop_
  _alias.definition_id
         '_geom_contact.distance'      
         '_geom_contact_distance'      
         '_geom_contact.dist' 
_definition.update                      2012-12-14
_description.text                       
;
     Intermolecular distance between the atomic sites identifyed
     by _geom_contact.id
;
_name.category_id                       geom_contact
_name.object_id                         distance
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With c as geom_contact
 
     xc = List()
 
     For [label,symop] in  c.id   {
 
         xf   =   SymEquiv(symop, _atom_site[label].fract_xyz)
 
         xc ++=  _atom_sites_Cartn_transform.matrix * xf
     }
     _geom_contact.distance =  Norm ( xc[0] - xc[1] )
; 

save_


save__geom_contact.distance_su

_definition.id                          '_geom_contact.distance_su'
loop_
  _alias.definition_id
         '_geom_contact.distance_su'   
         '_geom_contact_distance_su'   
         '_geom_contact.dist_esd' 
_definition.update                      2012-12-14
_description.text                       
;
     Standard Uncertainty of the intermolecular distance between
     the atomic sites identified by _geom_contact.id
;
_name.category_id                       geom_contact
_name.object_id                         distance_su
_name.linked_item_id                    '_geom_contact.distance'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             angstroms

save_


save__geom_contact.id

_definition.id                          '_geom_contact.id'
loop_
  _alias.definition_id
         '_geom_contact.id' 
_definition.update                      2012-11-22
_description.text                       
;
     Atom site labels and symmetry operators as pairs for each of the
     two atom sites which define the geom_contact bond.
;
_name.category_id                       geom_contact
_name.object_id                         id
_type.purpose                           Composite
_type.source                            Derived
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [2]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  a  as  geom_contact
 
          _geom_contact.id =  [[ a.atom_site_label_1, a.site_symmetry_1 ],
                               [ a.atom_site_label_2, a.site_symmetry_2 ]]
; 

save_


save__geom_contact.key

_definition.id                          '_geom_contact.key'
loop_
  _alias.definition_id
         '_geom_contact.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of GEOM_CONTACT items
     in a looped list.
;
_name.category_id                       geom_contact
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [2]
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _geom_contact.key = _geom_contact.id'

save_


save__geom_contact.publ_flag

_definition.id                          '_geom_contact.publ_flag'
loop_
  _alias.definition_id
         '_geom_contact.publ_flag'     
         '_geom_contact_publ_flag' 
_definition.update                      2012-11-22
_description.text                       
;
     This code signals whether the contact distance is referred to
     in a publication or should be placed in a list of significant
     contact distances.
;
_name.category_id                       geom_contact
_name.object_id                         publ_flag
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         no        'do not include distance in special list'         
         n         'abbreviation for "no"'       
         yes       'do include distance in special list'   
         y         'abbreviation for "yes"' 
_enumeration.default                    no

save_


save__geom_contact.site_symmetry_1

_definition.id                          '_geom_contact.site_symmetry_1'
loop_
  _alias.definition_id
         '_geom_contact.site_symmetry_1'         
         '_geom_contact_site_symmetry_1' 
_name.category_id                       geom_contact
_name.object_id                         site_symmetry_1
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_contact.site_symmetry_2

_definition.id                          '_geom_contact.site_symmetry_2'
loop_
  _alias.definition_id
         '_geom_contact.site_symmetry_2'         
         '_geom_contact_site_symmetry_2' 
_name.category_id                       geom_contact
_name.object_id                         site_symmetry_2
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save_GEOM_HBOND

_definition.id                          GEOM_HBOND
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to specify the hydrogen bond
     distances in the structural model as derived from atomic sites.
;
_name.category_id                       GEOM
_name.object_id                         GEOM_HBOND
_category.key_id                        '_geom_hbond.key'
_category.key_list ['_geom_hbond.atom_site_label_D'  
                   '_geom_hbond.atom_site_label_H'  
                   '_geom_hbond.atom_site_label_A'  
                   '_geom_hbond.site_symmetry_D'  '_geom_hbond.site_symmetry_H'  
                   '_geom_hbond.site_symmetry_A']

save_


save__geom_hbond.angle_DHA

_definition.id                          '_geom_hbond.angle_DHA'
loop_
  _alias.definition_id
         '_geom_hbond.angle_DHA'       
         '_geom_hbond_angle_DHA' 
_definition.update                      2012-12-14
_description.text                       
;
     Angle subtended by the sites identifyed in _geom_hbond.id.
     The hydrogen at site H is at the apex of the angle.
;
_name.category_id                       geom_hbond
_name.object_id                         angle_DHA
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      -180.:180.
_units.code                             degrees
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With h as geom_hbond
 
     xc = List()
 
     For [label,symop] in  h.id   {
 
         xf   =   SymEquiv(symop, _atom_site[label].fract_xyz)
 
         xc ++=  _atom_sites_Cartn_transform.matrix * xf
      }
         v1,v2  =  xc[0]-xc[1], xc[2]-xc[1]
 
     _geom_hbond.angle_DHA  =  Acosd ( v1 * v2 / ( Norm (v1) * Norm (v2) ) )
; 

save_


save__geom_hbond.angle_DHA_su

_definition.id                          '_geom_hbond.angle_DHA_su'
loop_
  _alias.definition_id
         '_geom_hbond.angle_DHA_su'    
         '_geom_hbond_angle_DHA_su'    
         '_geom_hbond.angle_DHA_esd' 
_definition.update                      2012-12-14
_description.text                       
;
     Angle subtended by the sites identifyed in _geom_hbond.id.
     The hydrogen at site H is at the apex of the angle.
;
_name.category_id                       geom_hbond
_name.object_id                         angle_DHA_su
_name.linked_item_id                    '_geom_hbond.angle_DHA'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      -180.:180.
_units.code                             degrees

save_


save__geom_hbond.atom_site_label_A

_definition.id                          '_geom_hbond.atom_site_label_A'
loop_
  _alias.definition_id
         '_geom_hbond.atom_site_label_A'         
         '_geom_hbond_atom_site_label_A'         
         '_geom_hbond.atom_site_id_A' 
_name.category_id                       geom_hbond
_name.object_id                         atom_site_label_A
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_hbond.atom_site_label_D

_definition.id                          '_geom_hbond.atom_site_label_D'
loop_
  _alias.definition_id
         '_geom_hbond.atom_site_label_D'         
         '_geom_hbond_atom_site_label_D'         
         '_geom_hbond.atom_site_id_D' 
_name.category_id                       geom_hbond
_name.object_id                         atom_site_label_D
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_hbond.atom_site_label_H

_definition.id                          '_geom_hbond.atom_site_label_H'
loop_
  _alias.definition_id
         '_geom_hbond.atom_site_label_H'         
         '_geom_hbond_atom_site_label_H'         
         '_geom_hbond.atom_site_id_H' 
_name.category_id                       geom_hbond
_name.object_id                         atom_site_label_H
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_hbond.distance_DA

_definition.id                          '_geom_hbond.distance_DA'
loop_
  _alias.definition_id
         '_geom_hbond.distance_DA'     
         '_geom_hbond_distance_DA'     
         '_geom_hbond.dist_DA' 
_definition.update                      2012-12-14
_description.text                       
;
     The set of data items which specify the distance between the
     three atom sites identified by _geom_hbond.id.
;
_name.category_id                       geom_hbond
_name.object_id                         distance_DA
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     xc = List()
 
     Do i=0,2,2  {
         l,s  =   _geom_hbond.id [i]
         xf   =   SymEquiv(s, _atom_site[l].fract_xyz)
         xc ++=  _atom_sites_Cartn_transform.matrix * xf
      }
      _geom_hbond.distance_DA =  Norm ( xc[0] - xc[1] )
; 

save_


save__geom_hbond.distance_DA_su

_definition.id                          '_geom_hbond.distance_DA_su'
loop_
  _alias.definition_id
         '_geom_hbond.distance_DA_su'  
         '_geom_hbond_distance_DA_su'  
         '_geom_hbond.dist_DA_esd' 
_definition.update                      2012-12-14
_description.text                       
;
     Standard Uncertainty of the
     set of data items which specify the distance between the
     three atom sites identified by _geom_hbond.id.
;
_name.category_id                       geom_hbond
_name.object_id                         distance_DA_su
_name.linked_item_id                    '_geom_hbond.distance_DA'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__geom_hbond.distance_DH

_definition.id                          '_geom_hbond.distance_DH'
loop_
  _alias.definition_id
         '_geom_hbond.distance_DH'     
         '_geom_hbond_distance_DH'     
         '_geom_hbond.dist_DH' 
_definition.update                      2012-12-14
_description.text                       
;
     The set of data items which specify the distance between the
     three atom sites identified by _geom_hbond.id.
;
_name.category_id                       geom_hbond
_name.object_id                         distance_DH
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     xc = List()
 
     Do i=0,1  {
         l,s  =   _geom_hbond.id [i]
         xf   =   SymEquiv(s, _atom_site[l].fract_xyz)
         xc ++=  _atom_sites_Cartn_transform.matrix * xf
     }
      _geom_hbond.distance_DH =  Norm ( xc[0] - xc[1] )
; 

save_


save__geom_hbond.distance_DH_su

_definition.id                          '_geom_hbond.distance_DH_su'
loop_
  _alias.definition_id
         '_geom_hbond.distance_DH_su'  
         '_geom_hbond_distance_DH_su'  
         '_geom_hbond.dist_DH_esd' 
_definition.update                      2012-12-14
_description.text                       
;
     Standard Uncertainty of the
     set of data items which specify the distance between the
     three atom sites identified by _geom_hbond.id.
;
_name.category_id                       geom_hbond
_name.object_id                         distance_DH_su
_name.linked_item_id                    '_geom_hbond.distance_DH'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__geom_hbond.distance_HA

_definition.id                          '_geom_hbond.distance_HA'
loop_
  _alias.definition_id
         '_geom_hbond.distance_HA'     
         '_geom_hbond_distance_HA'     
         '_geom_hbond.dist_HA' 
_definition.update                      2012-12-14
_description.text                       
;
     The set of data items which specify the distance between the
     three atom sites identified by _geom_hbond.id.
;
_name.category_id                       geom_hbond
_name.object_id                         distance_HA
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     xc = List()
 
     Do i=1,2  {
         l,s  =   _geom_hbond.id [i]
         xf   =   SymEquiv(s, _atom_site[l].fract_xyz)
         xc ++=  _atom_sites_Cartn_transform.matrix * xf
     }
      _geom_hbond.distance_HA =  Norm ( xc[0] - xc[1] )
; 

save_


save__geom_hbond.distance_HA_su

_definition.id                          '_geom_hbond.distance_HA_su'
loop_
  _alias.definition_id
         '_geom_hbond.distance_HA_su'  
         '_geom_hbond_distance_HA_su'  
         '_geom_hbond.dist_HA_esd' 
_definition.update                      2012-12-14
_description.text                       
;
     Standard Uncertainty of the
     set of data items which specify the distance between the
     three atom sites identified by _geom_hbond.id.
;
_name.category_id                       geom_hbond
_name.object_id                         distance_HA_su
_name.linked_item_id                    '_geom_hbond.distance_HA'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__geom_hbond.id

_definition.id                          '_geom_hbond.id'
loop_
  _alias.definition_id
         '_geom_hbond.id' 
_definition.update                      2012-11-22
_description.text                       
;
     Atom site labels and symmetry operators as pairs for each of the
     three atom sites which define the hydrogen angle and distances.
     Site H is at the apex of the angle.
;
_name.category_id                       geom_hbond
_name.object_id                         id
_type.purpose                           Composite
_type.source                            Derived
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  a  as  geom_hbond
 
         _geom_hbond.id =  [[ a.atom_site_label_D, a.site_symmetry_D ],
                            [ a.atom_site_label_H, a.site_symmetry_H ],
                            [ a.atom_site_label_A, a.site_symmetry_A ]]
; 

save_


save__geom_hbond.key

_definition.id                          '_geom_hbond.key'
loop_
  _alias.definition_id
         '_geom_hbond.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of GEOM_HBOND items
     in a looped list.
;
_name.category_id                       geom_hbond
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _geom_hbond.key = _geom_hbond.id' 

save_


save__geom_hbond.publ_flag

_definition.id                          '_geom_hbond.publ_flag'
loop_
  _alias.definition_id
         '_geom_hbond.publ_flag'       
         '_geom_hbond_publ_flag' 
_definition.update                      2012-11-22
_description.text                       
;
     This code signals whether the hydrogen-bond information
     is referred to in a publication or should be placed in a
     table of significant hydrogen-bond geometry.
;
_name.category_id                       geom_hbond
_name.object_id                         publ_flag
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         no        'do not include bond in special list'   
         n         'abbreviation for "no"'       
         yes       'do include bond in special list'       
         y         'abbreviation for "yes"' 
_enumeration.default                    no

save_


save__geom_hbond.site_symmetry_A

_definition.id                          '_geom_hbond.site_symmetry_A'
loop_
  _alias.definition_id
         '_geom_hbond.site_symmetry_A'           
         '_geom_hbond_site_symmetry_A' 
_name.category_id                       geom_hbond
_name.object_id                         site_symmetry_A
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_hbond.site_symmetry_D

_definition.id                          '_geom_hbond.site_symmetry_D'
loop_
  _alias.definition_id
         '_geom_hbond.site_symmetry_D'           
         '_geom_hbond_site_symmetry_D' 
_name.category_id                       geom_hbond
_name.object_id                         site_symmetry_D
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_hbond.site_symmetry_H

_definition.id                          '_geom_hbond.site_symmetry_H'
loop_
  _alias.definition_id
         '_geom_hbond.site_symmetry_H'           
         '_geom_hbond_site_symmetry_H' 
_name.category_id                       geom_hbond
_name.object_id                         site_symmetry_H
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save_GEOM_TORSION

_definition.id                          GEOM_TORSION
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to specify the torsion angles in the
     structural model as derived from the atomic sites.
;
_name.category_id                       GEOM
_name.object_id                         GEOM_TORSION
_category.key_id                        '_geom_torsion.key'
_category.key_list ['_geom_torsion.atom_site_label_1'  
                   '_geom_torsion.atom_site_label_2'  
                   '_geom_torsion.atom_site_label_3'  
                   '_geom_torsion.atom_site_label_4'  
                   '_geom_torsion.site_symmetry_1'  
                   '_geom_torsion.site_symmetry_2'  
                   '_geom_torsion.site_symmetry_3'  
                   '_geom_torsion.site_symmetry_4']
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     dmin =  _geom.bond_distance_min
 
     Loop  m1  as  model_site  :i  {
 
        rad1  =   m1.radius_bond + _geom.bond_distance_incr
 
        Loop  m2  as  model_site  :j  {
 
           If (i==j or m2.mole_index!=m1.mole_index) Next
           v21 =  m1.Cartn_xyz - m2.Cartn_xyz
           d21 =  Norm (v21)
 
           If (d21 < dmin or d21 > (rad1+m2.radius_bond)) Next
           rad2  =   m2.radius_bond + _geom.bond_distance_incr
 
           Loop  m3  as  model_site  :k  {
 
              If (k==i or k==j or m3.mole_index!=m2.mole_index) Next
              v23 =  m3.Cartn_xyz - m2.Cartn_xyz
              d23 =  Norm (v23)
 
              If (d23 < dmin or d23 > (rad2+m3.radius_bond)) Next
              rad3  =   m3.radius_bond + _geom.bond_distance_incr
 
              Loop  m4  as  model_site  :l  {
 
                 If (l==k or l==j or l==i or m4.mole_index!=m3.mole_index) Next
                 v34 =  m4.Cartn_xyz - m3.Cartn_xyz
                 d34 =  Norm (v34)
 
                 If (d34 < dmin or d34 > (rad3+m4.radius_bond)) Next
 
                 u1    =   v21 ^ v23
                 u2    =   v34 ^ v23
 
                 angle =  Acosd ( u1 * u2 / ( Norm(u1) * Norm(u2) ) )
                 If ( (u1^u2)*v23 < 0 ) angle = -angle
 
                 geom_torsion( .id        =  List ( m1.id,m2.id,m3.id,m4.id ),
                               .distances =  List ( d21,d23,d34 ),
                               .angle     =  angle )
     }   }   }    }
; 

save_


save__geom_torsion.angle

_definition.id                          '_geom_torsion.angle'
loop_
  _alias.definition_id
         '_geom_torsion.angle'         
         '_geom_torsion'     
         '_geom_torsion.value' 
_definition.update                      2012-11-22
_description.text                       
;
     Angle defined by the sites identifyed in _geom_torsion.id.
     The torsion-angle definition should be that of Klyne and Prelog.
     The vector direction *_label_2 to *_label_3 is the viewing
     direction, and the torsion angle is the angle of twist required
     to superimpose the projection of the vector between site 2 and
     site 1 onto the projection of the vector between site 3 and
     site 4. Clockwise torsions are positive, anticlockwise torsions
     are negative.
     Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.
;
_name.category_id                       geom_torsion
_name.object_id                         angle
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      -180.:180.
_units.code                             degrees

save_


save__geom_torsion.angle_su

_definition.id                          '_geom_torsion.angle_su'
loop_
  _alias.definition_id
         '_geom_torsion.angle_su'      
         '_geom_torsion_su'  
         '_geom_torsion.value_esd' 
_definition.update                      2012-11-22
_description.text                       
;
     Standard Uncertainty of the torsion angle.
;
_name.category_id                       geom_torsion
_name.object_id                         angle_su
_name.linked_item_id                    '_geom_torsion.angle'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_units.code                             degrees

save_


save__geom_torsion.atom_site_label_1

_definition.id                          '_geom_torsion.atom_site_label_1'
loop_
  _alias.definition_id
         '_geom_torsion.atom_site_label_1'       
         '_geom_torsion_atom_site_label_1'       
         '_geom_torsion.atom_site_id_1' 
_name.category_id                       geom_torsion
_name.object_id                         atom_site_label_1
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_torsion.atom_site_label_2

_definition.id                          '_geom_torsion.atom_site_label_2'
loop_
  _alias.definition_id
         '_geom_torsion.atom_site_label_2'       
         '_geom_torsion_atom_site_label_2'       
         '_geom_torsion.atom_site_id_2' 
_name.category_id                       geom_torsion
_name.object_id                         atom_site_label_2
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_torsion.atom_site_label_3

_definition.id                          '_geom_torsion.atom_site_label_3'
loop_
  _alias.definition_id
         '_geom_torsion.atom_site_label_3'       
         '_geom_torsion_atom_site_label_3'       
         '_geom_torsion.atom_site_id_3' 
_name.category_id                       geom_torsion
_name.object_id                         atom_site_label_3
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_torsion.atom_site_label_4

_definition.id                          '_geom_torsion.atom_site_label_4'
loop_
  _alias.definition_id
         '_geom_torsion.atom_site_label_4'       
         '_geom_torsion_atom_site_label_4'       
         '_geom_torsion.atom_site_id_4' 
_name.category_id                       geom_torsion
_name.object_id                         atom_site_label_4
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2014-06-16

save_


save__geom_torsion.distances

_definition.id                          '_geom_torsion.distances'
loop_
  _alias.definition_id
         '_geom_torsion.distances' 
_definition.update                      2012-11-22
_description.text                       
;
     Distances between sites 1 - 2, 2 - 3 and 3 - 4.
;
_name.category_id                       geom_torsion
_name.object_id                         distances
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         List
_type.contents                          Real
_type.dimension [3]
_units.code                             angstroms

save_


save__geom_torsion.id

_definition.id                          '_geom_torsion.id'
loop_
  _alias.definition_id
         '_geom_torsion.id' 
_definition.update                      2012-11-22
_description.text                       
;
     Atom site labels and symmetry operators as pairs for each of the
     four atom sites which define the torsion angle.
;
_name.category_id                       geom_torsion
_name.object_id                         id
_type.purpose                           Composite
_type.source                            Derived
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [4]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  a  as  geom_torsion
 
         _geom_torsion.id =  [[ a.atom_site_label_1, a.site_symmetry_1 ],
                              [ a.atom_site_label_2, a.site_symmetry_2 ],
                              [ a.atom_site_label_3, a.site_symmetry_3 ],
                              [ a.atom_site_label_4, a.site_symmetry_4 ]]
; 

save_


save__geom_torsion.key

_definition.id                          '_geom_torsion.key'
loop_
  _alias.definition_id
         '_geom_torsion.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of GEOM_TORSION items
     in a looped list.
;
_name.category_id                       geom_torsion
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [4]
loop_
  _method.purpose
  _method.expression
         Definition          '              _type.contents = Type_Contents(geom_torsion.id)'      
         Evaluation          '              _geom_torsion.key = _geom_torsion.id'

save_


save__geom_torsion.publ_flag

_definition.id                          '_geom_torsion.publ_flag'
loop_
  _alias.definition_id
         '_geom_torsion.publ_flag'     
         '_geom_torsion_publ_flag' 
_definition.update                      2012-11-22
_description.text                       
;
     Code signals if the torsion angle is required for publication.
;
_name.category_id                       geom_torsion
_name.object_id                         publ_flag
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         Yes       Publish   
         No        'Do not publish' 
_enumeration.default                    No

save_


save__geom_torsion.site_symmetry_1

_definition.id                          '_geom_torsion.site_symmetry_1'
loop_
  _alias.definition_id
         '_geom_torsion.site_symmetry_1'         
         '_geom_torsion_site_symmetry_1' 
_name.category_id                       geom_torsion
_name.object_id                         site_symmetry_1
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_torsion.site_symmetry_2

_definition.id                          '_geom_torsion.site_symmetry_2'
loop_
  _alias.definition_id
         '_geom_torsion.site_symmetry_2'         
         '_geom_torsion_site_symmetry_2' 
_name.category_id                       geom_torsion
_name.object_id                         site_symmetry_2
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_torsion.site_symmetry_3

_definition.id                          '_geom_torsion.site_symmetry_3'
loop_
  _alias.definition_id
         '_geom_torsion.site_symmetry_3'         
         '_geom_torsion_site_symmetry_3' 
_name.category_id                       geom_torsion
_name.object_id                         site_symmetry_3
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__geom_torsion.site_symmetry_4

_definition.id                          '_geom_torsion.site_symmetry_4'
loop_
  _alias.definition_id
         '_geom_torsion.site_symmetry_4'         
         '_geom_torsion_site_symmetry_4' 
_name.category_id                       geom_torsion
_name.object_id                         site_symmetry_4
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save_MODEL_SITE

_definition.id                          MODEL_SITE
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to describe atomic sites and
     connections in the proposed atomic model.
;
_name.category_id                       MODEL
_name.object_id                         MODEL_SITE
_category.key_id                        '_model_site.key'
_category.key_list ['_model_site.label'  '_model_site.symop']
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
 
     atomlist  = List()
     Loop  a  as  atom_site  {
        axyz       =    a.fract_xyz
        cxyz       =   _atom_sites_Cartn_transform.matrix * axyz
        radb       =   _atom_type[a.type_symbol].radius_bond
        radc       =   _atom_type[a.type_symbol].radius_contact
        ls         =   List ( a.label, "1_555" )
        atomlist ++=   [ls, axyz, cxyz, radb, radc, 0]
     }
 
 
     molelist  = List()
     dmin     =  _geom.bond_distance_min
     m        =  0
     n        =  0
 
     For [ls1,a1,c1,rb1,rc1,m1] in atomlist  {
         If (m1 != 0) Next
         m         +=  1
         n         +=  1
         molelist ++=  [ls1,a1,c1,rb1,rc1,n,m]
         atomlist --=  [ls1,a1,c1,rb1,rc1,m1]
 
         Repeat  {
             connect =  "no"
 
             For [ls2,a2,c2,rb2,rc2,n2,m2] in molelist  {
                 If (m2 != m) Next
 
                 For [ls3,a3,c3,rb3,rc3,m3] in atomlist  {
                     dmax  =  rb2 + rb3 + _geom.bond_distance_incr
 
                     Loop  s  as  symmetry_equiv  :ns   {
 
                         axyz      =   s.R * a3 + s.T
                         bxyz,tran =   Closest (axyz, a2)
                         cxyz      =  _atom_sites_Cartn_transform.matrix *bxyz
                         d         =   Norm (cxyz - c2)
 
                        If (d > dmin and d < dmax)          {
                            ls  =   List ( ls3[0], Symop(ns+1, tran) )
 
                            If (ls not in Strip(molelist,0))    {
                                n         +=  1
                                molelist ++=  [ls,bxyz,cxyz,rb3,rc3,n,m]
                                atomlist --=  [ls3,a3,c3,rb3,rc3,m3]
                                connect    =  "yes"
         }   }   }   }   }
        If (connect == "no") Break
     }  }
 
 
     For [ls,ax,cx,rb,rc,n,m] in molelist  {
 
        model_site( .id              =  ls,
                    .fract_xyz       =  ax,
                    .Cartn_xyz       =  cx,
                    .radius_bond     =  rb,
                    .radius_contact  =  rc,
                    .index           =  n,
                    .mole_index      =  m  )
      }
; 

save_


save__model_site.adp_eigen_system

_definition.id                          '_model_site.adp_eigen_system'
loop_
  _alias.definition_id
         '_model_site.adp_eigen_system' 
_definition.update                      2012-11-22
_description.text                       
;
     The set of three adp eigenvales and associated eigenvectors
     in the form of 4 element List. Each list has the form
 
                   (val, vecX, vecY, vecZ)
 
     where the vector elements are direction cosines to the orthogonal
     axes X,Y,Z. The lists are sorted in descending magnitude of val.
     That is, the list with the largest val is first, and the smallest
     val is last.
;
_name.category_id                       model_site
_name.object_id                         adp_eigen_system
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         List
_type.contents                          'List(Real,Real,Real,Real)'
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
      A    =  _cell.orthogonal_matrix
      U    =  A * _model_site.adp_matrix_beta * Transpose(A) /(2*Pi**2)
 
      _model_site.adp_eigen_system  =  Eigen( U )
 
; 

save_


save__model_site.adp_matrix_beta

_definition.id                          '_model_site.adp_matrix_beta'
loop_
  _alias.definition_id
         '_model_site.adp_matrix_beta' 
_definition.update                      2013-03-08
_description.text                       
;
     Matrix of dimensionless anisotropic atomic displacement parameters.
;
_name.category_id                       model_site
_name.object_id                         adp_matrix_beta
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     [label,symop] =   _model_site.id
 
     a = atom_site[label]
     s = symmetry_equiv[SymKey(symop)]
 
     _model_site.adp_matrix_beta =  s.R * a.tensor_beta * s.RT
; 

save_


save__model_site.Cartn_xyz

_definition.id                          '_model_site.Cartn_xyz'
loop_
  _alias.definition_id
         '_model_site.Cartn_xyz' 
_definition.update                      2012-11-22
_description.text                       
;
     Vector of Cartesian (orthogonal angstrom) atom site coordinates.
;
_name.category_id                       model_site
_name.object_id                         Cartn_xyz
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  m  as  model_site
 
    _model_site.Cartn_xyz =  _atom_sites_Cartn_transform.matrix * m.fract_xyz
; 

save_


save__model_site.display_colour

_definition.id                          '_model_site.display_colour'
loop_
  _alias.definition_id
         '_model_site.display_colour' 
_definition.update                      2013-01-23
_description.text                       
;
     Display colour code assigned to this atom site. Note that the
     possible colours are enumerated in the colour_RBG list, and
     the default code is enumerated in the colour_hue list.
;
_name.category_id                       model_site
_name.object_id                         display_colour
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
_enumeration.def_index_id               '_model_site.type_symbol'
loop_
  _enumeration_set.state
  _enumeration_set.detail
         black     '[ 000, 000, 000 ]'           
         white     '[ 255, 255, 255 ]'           
         grey      '[ 192, 192, 192 ]'           
         grey_light          '[ 211, 211, 211 ]'           
         grey_slate          '[ 112, 128, 144 ]'           
         blue      '[ 000, 000, 255 ]'           
         blue_light          '[ 176, 224, 230 ]'           
         blue_medium         '[ 000, 000, 205 ]'           
         blue_dark           '[ 025, 025, 112 ]'           
         blue_navy           '[ 000, 000, 128 ]'           
         blue_royal          '[ 065, 105, 225 ]'           
         blue_sky  '[ 135, 206, 235 ]'           
         blue_steel          '[ 070, 130, 180 ]'           
         turquoise           '[ 064, 224, 208 ]'           
         cyan      '[ 000, 255, 255 ]'           
         cyan_light          '[ 224, 255, 255 ]'           
         green     '[ 000, 255, 000 ]'           
         green_light         '[ 152, 251, 152 ]'           
         green_dark          '[ 000, 100, 000 ]'           
         green_sea           '[ 046, 139, 087 ]'           
         green_lime          '[ 050, 205, 050 ]'           
         green_olive         '[ 107, 142, 035 ]'           
         green_khaki         '[ 240, 230, 140 ]'           
         yellow    '[ 255, 255, 000 ]'           
         yellow_light        '[ 255, 255, 224 ]'           
         yellow_gold         '[ 255, 215, 000 ]'           
         brown     '[ 165, 042, 042 ]'           
         brown_sienna        '[ 160, 082, 045 ]'           
         brown_beige         '[ 245, 245, 220 ]'           
         brown_tan           '[ 210, 180, 140 ]'           
         salmon    '[ 250, 128, 114 ]'           
         salmon_light        '[ 255, 160, 122 ]'           
         salmon_dark         '[ 233, 150, 122 ]'           
         orange    '[ 255, 165, 000 ]'           
         orange_dark         '[ 255, 140, 000 ]'           
         red       '[ 255, 000, 000 ]'           
         red_coral           '[ 255, 127, 080 ]'           
         red_tomato          '[ 255, 099, 071 ]'           
         red_orange          '[ 255, 069, 000 ]'           
         red_violet          '[ 219, 112, 147 ]'           
         red_maroon          '[ 176, 048, 096 ]'           
         pink      '[ 255, 192, 203 ]'           
         pink_light          '[ 255, 182, 193 ]'           
         pink_deep           '[ 255, 020, 147 ]'           
         pink_hot  '[ 255, 105, 180 ]'           
         violet    '[ 238, 130, 238 ]'           
         violet_red          '[ 208, 032, 144 ]'           
         violet_magenta      '[ 255, 000, 255 ]'           
         violet_dark         '[ 148, 000, 211 ]'           
         violet_blue         '[ 138, 043, 226 ]' 
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         white     
         D         blue_light          
         H1-       white     
         He        unknown   
         Li        unknown   
         Li1+      unknown   
         Be        unknown   
         Be2+      unknown   
         B         unknown   
         C         steel_grey          
         N         blue      
         O         red       
         O1-       red       
         F         green     
         F1-       green     
         Ne        unknown   
         Na        magenta   
         Na1+      magenta   
         Mg        magenta   
         Mg2+      magenta   
         Al        magenta   
         Al3+      magenta   
         Si        unknown   
         Si4+      unknown   
         P         magenta   
         S         yellow    
         Cl        green     
         Cl1-      green     
         Ar        unknown   
         K         magenta   
         K1+       magenta   
         Ca        magenta   
         Ca2+      magenta   
         Sc        unknown   
         Sc3+      unknown   
         Ti        magenta   
         Ti2+      magenta   
         Ti3+      magenta   
         Ti4+      magenta   
         V         magenta   
         V2+       magenta   
         V3+       magenta   
         V5+       magenta   
         Cr        magenta   
         Cr2+      magenta   
         Cr3+      magenta   
         Mn        magenta   
         Mn2+      magenta   
         Mn3+      magenta   
         Mn4+      magenta   
         Fe        magenta   
         Fe2+      magenta   
         Fe3+      magenta   
         Co        magenta   
         Co2+      magenta   
         Co3+      magenta   
         Ni        magenta   
         Ni2+      magenta   
         Ni3+      magenta   
         Cu        magenta   
         Cu1+      magenta   
         Cu2+      magenta   
         Zn        magenta   
         Zn2+      magenta   
         Ga        magenta   
         Ga3+      magenta   
         Ge        magenta   
         Ge4+      magenta   
         As        magenta   
         Se        yellow    
         Br        green     
         Br1-      green     
         Kr        unknown   
         Rb        unknown   
         Rb1+      unknown   
         Sr        unknown   
         Sr2+      unknown   
         Y         unknown   
         Y3+       unknown   
         Zr        unknown   
         Zr4+      unknown   
         Nb        unknown   
         Nb3+      unknown   
         Nb5+      unknown   
         Mo        unknown   
         Mo3+      magenta   
         Mo5+      magenta   
         Mo6+      magenta   
         Tc        unknown   
         Ru        unknown   
         Ru3+      unknown   
         Ru4+      unknown   
         Rh        unknown   
         Rh3+      unknown   
         Rh4+      unknown   
         Pd        unknown   
         Pd2+      unknown   
         Pd4+      unknown   
         Ag        magenta   
         Ag1+      magenta   
         Ag2+      magenta   
         Cd        magenta   
         Cd2+      magenta   
         In        unknown   
         In3+      unknown   
         Sn        magenta   
         Sn2+      magenta   
         Sn4+      magenta   
         Sb        magenta   
         Sb3+      magenta   
         Sb5+      magenta   
         Te        unknown   
         I         green     
         I1-       green     
         Xe        unknown   
         Cs        unknown   
         Cs1+      unknown   
         Ba        unknown   
         Ba2+      unknown   
         La        unknown   
         La3+      unknown   
         Ce        unknown   
         Ce3+      unknown   
         Ce4+      unknown   
         Pr        unknown   
         Pr3+      unknown   
         Pr4+      unknown   
         Nd        unknown   
         Nd3+      unknown   
         Pm        unknown   
         Sm        unknown   
         Sm3+      unknown   
         Eu        unknown   
         Eu2+      unknown   
         Eu3+      unknown   
         Gd        unknown   
         Gd3+      unknown   
         Tb        unknown   
         Tb3+      unknown   
         Dy        unknown   
         Dy3+      unknown   
         Ho        unknown   
         Ho3+      unknown   
         Er        unknown   
         Er3+      unknown   
         Tm        unknown   
         Tm3+      unknown   
         Yb        unknown   
         Yb2+      unknown   
         Yb3+      unknown   
         Lu        unknown   
         Lu3+      unknown   
         Hf        unknown   
         Hf4+      unknown   
         Ta        unknown   
         Ta5+      unknown   
         W         unknown   
         W6+       unknown   
         Re        unknown   
         Os        unknown   
         Os4+      unknown   
         Ir        unknown   
         Ir3+      unknown   
         Ir4+      unknown   
         Pt        magenta   
         Pt2+      magenta   
         Pt4+      magenta   
         Au        magenta   
         Au1+      magenta   
         Au3+      magenta   
         Hg        magenta   
         Hg1+      magenta   
         Hg2+      magenta   
         Tl        unknown   
         TL1+      unknown   
         Tl3+      unknown   
         Pb        magenta   
         Pb2+      magenta   
         Pb4+      magenta   
         Bi        magenta   
         Bi3+      magenta   
         Bi5+      magenta   
         Po        unknown   
         At        unknown   
         Rn        unknown   
         Fr        unknown   
         Ra        unknown   
         Ra2+      unknown   
         Ac        unknown   
         Ac3+      unknown   
         Th        unknown   
         Th4+      unknown   
         Pa        unknown   
         U         unknown   
         U3+       unknown   
         U4+       unknown   
         U6+       unknown   
         Np        unknown   
         Np3+      unknown   
         Np4+      unknown   
         Np6+      unknown   
         Pu        unknown   
         Pu3+      unknown   
         Pu4+      unknown   
         Pu6+      unknown   
         Am        unknown   
         Cm        unknown   
         Bk        unknown   
         Cf        unknown 

save_


save__model_site.fract_xyz

_definition.id                          '_model_site.fract_xyz'
loop_
  _alias.definition_id
         '_model_site.fract_xyz' 
_definition.update                      2012-12-14
_description.text                       
;
     Vector of fractional atom site coordinates.
;
_name.category_id                       model_site
_name.object_id                         fract_xyz
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
        With  m  as  model_site
 
                      xyz =  _atom_site[m.label].fract_xyz
 
    _model_site.fract_xyz =  SymEquiv(m.symop, xyz)
; 

save_


save__model_site.id

_definition.id                          '_model_site.id'
loop_
  _alias.definition_id
         '_model_site.id' 
_definition.update                      2012-11-22
_description.text                       
;
     Identifier of model site in terms of the atom site label and
     symmetry operator.
;
_name.category_id                       model_site
_name.object_id                         id
_type.purpose                           Composite
_type.source                            Derived
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [1]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With m as model_site
 
      _model_site.id =   List ( m.label, m.symop )
; 

save_


save__model_site.index

_definition.id                          '_model_site.index'
loop_
  _alias.definition_id
         '_model_site.index' 
_definition.update                      2012-11-22
_description.text                       
;
     Index number of an atomic site in the connected molecule.
;
_name.category_id                       model_site
_name.object_id                         index
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__model_site.key

_definition.id                          '_model_site.key'
loop_
  _alias.definition_id
         '_model_site.key' 
_definition.update                      2012-11-22
_description.text                       
;
     Value is a unique key to a set of MODEL_SITE items
     in a looped list.
;
_name.category_id                       model_site
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         List
_type.contents                          'List(Code,Symop)'
_type.dimension [1]
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _model_site.key = _model_site.id' 

save_


save__model_site.label

_definition.id                          '_model_site.label'
loop_
  _alias.definition_id
         '_model_site.label' 
_definition.update                      2012-11-22
_description.text                       
;
     Code identifies a site in the atom_site category of data.
;
_name.category_id                       model_site
_name.object_id                         label
_name.linked_item_id                    '_atom_site.label'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
      _model_site.label =   _model_site.id [0]
; 

save_


save__model_site.mole_index

_definition.id                          '_model_site.mole_index'
loop_
  _alias.definition_id
         '_model_site.mole_index' 
_definition.update                      2013-03-09
_description.text                       
;
     Index number of a distinct molecules in the cell, not related by
     symmetry.
;
_name.category_id                       model_site
_name.object_id                         mole_index
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index

save_


save__model_site.radius_bond

_definition.id                          '_model_site.radius_bond'
loop_
  _alias.definition_id
         '_model_site.radius_bond' 
_definition.update                      2012-11-22
_description.text                       
;
     Atomic radius of atom located at this site.
;
_name.category_id                       model_site
_name.object_id                         radius_bond
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.1:
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  m  as  model_site
 
    _model_site.radius_bond =  _atom_type[m.type_symbol].radius_bond
; 

save_


save__model_site.radius_contact

_definition.id                          '_model_site.radius_contact'
loop_
  _alias.definition_id
         '_model_site.radius_contact' 
_definition.update                      2012-11-22
_description.text                       
;
     Atomic contact radius of atom specie located at this site.
;
_name.category_id                       model_site
_name.object_id                         radius_contact
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      1.:
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  m  as  model_site
 
    _model_site.radius_contact =  _atom_type[m.type_symbol].radius_contact
; 

save_


save__model_site.symop

_definition.id                          '_model_site.symop'
loop_
  _alias.definition_id
         '_model_site.symop' 
_name.category_id                       model_site
_name.object_id                         symop
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
      _model_site.symop =   _model_site.id [1]
; 
_type.contents                          Symop
_type.purpose                           Composite
_description.text                       
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'klm'. These numbers are
     combined to form the code 'n klm' or n_klm.

     The character string n_klm is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         k, l and m refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (k,l,m) by the relations
              k = 5 + x
              l = 5 + y
              m = 5 + z
;
_enumeration.default                    1_555
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-29
loop_
  _description_example.case
  _description_example.detail
         4         '4th symmetry operation applied'        
         7_645     '7th symm. posn.; +a on x; -b on y'     
         .         'no symmetry or translation to site' 

save_


save__model_site.type_symbol

_definition.id                          '_model_site.type_symbol'
loop_
  _alias.definition_id
         '_model_site.type_symbol' 
_definition.update                      2012-11-22
_description.text                       
;
     Code to identify the atom specie(s) occupying this site.
;
_name.category_id                       model_site
_name.object_id                         type_symbol
_name.linked_item_id                    '_atom_type.symbol'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _model_site.type_symbol  =   AtomType ( _model_site.label )
; 

save_


save_VALENCE

_definition.id                          VALENCE
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-13
_description.text                       
;
     The CATEGORY of items used to specify bond valence parameters
     used to calculate bond valences from bond lengths.
;
_name.category_id                       MODEL
_name.object_id                         VALENCE

save_


save_VALENCE_PARAM

_definition.id                          VALENCE_PARAM
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of items for listing bond valences.
;
_name.category_id                       VALENCE
_name.object_id                         VALENCE_PARAM
_category.key_id                        '_valence_param.key'
_category.key_list ['_valence_param.id']

save_


save__valence_param.atom_1

_definition.id                          '_valence_param.atom_1'
loop_
  _alias.definition_id
         '_valence_param.atom_1'       
         '_valence_param_atom_1' 
_definition.update                      2012-12-13
_description.text                       
;
     Atom type symbol for atom 1 forming a bond whose
     valence parameters are given in this category.
;
_name.category_id                       valence_param
_name.object_id                         atom_1
_name.linked_item_id                    '_atom_type.symbol'
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__valence_param.atom_1_valence

_definition.id                          '_valence_param.atom_1_valence'
loop_
  _alias.definition_id
         '_valence_param.atom_1_valence'         
         '_valence_param_atom_1_valence' 
_definition.update                      2012-12-13
_description.text                       
;
     The valence (formal charge) of the atom 1 whose bond
     valence parameters are given in this category.
;
_name.category_id                       valence_param
_name.object_id                         atom_1_valence
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             coulomb

save_


save__valence_param.atom_2

_definition.id                          '_valence_param.atom_2'
loop_
  _alias.definition_id
         '_valence_param.atom_2'       
         '_valence_param_atom_2' 
_definition.update                      2012-12-13
_description.text                       
;
     Atom type symbol for atom 2 forming a bond whose
     valence parameters are given in this category.
;
_name.category_id                       valence_param
_name.object_id                         atom_2
_name.linked_item_id                    '_atom_type.symbol'
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__valence_param.atom_2_valence

_definition.id                          '_valence_param.atom_2_valence'
loop_
  _alias.definition_id
         '_valence_param.atom_2_valence'         
         '_valence_param_atom_2_valence' 
_definition.update                      2012-12-13
_description.text                       
;
     The valence (formal charge) of the atom 2 whose bond
     valence parameters are given in this category.
;
_name.category_id                       valence_param
_name.object_id                         atom_2_valence
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             coulomb

save_


save__valence_param.B

_definition.id                          '_valence_param.B'
loop_
  _alias.definition_id
         '_valence_param.B'  
         '_valence_param_B' 
_definition.update                      2012-12-13
_description.text                       
;
     The bond valence parameter B used in the expression
     s = exp[(Ro - R)/B] where s is the valence of bond length R.
;
_name.category_id                       valence_param
_name.object_id                         B
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.1:
_units.code                             Angstroms

save_


save__valence_param.details

_definition.id                          '_valence_param.details'
loop_
  _alias.definition_id
         '_valence_param.details'      
         '_valence_param_details' 
_definition.update                      2012-12-13
_description.text                       
;
     Details of valence parameters of stated bond.
;
_name.category_id                       valence_param
_name.object_id                         details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__valence_param.id

_definition.id                          '_valence_param.id'
loop_
  _alias.definition_id
         '_valence_param.id'           
         '_valence_param_id' 
_definition.update                      2012-12-13
_description.text                       
;
     Unique index loop number of the valence parameter loop.
;
_name.category_id                       valence_param
_name.object_id                         id
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__valence_param.key

_definition.id                          '_valence_param.key'
loop_
  _alias.definition_id
         '_valence_param.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Unique key to looped list of VALENCE_PARAM items.
;
_name.category_id                       valence_param
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Index
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _valence_param.key = _valence_param.id'

save_


save__valence_param.ref_id

_definition.id                          '_valence_param.ref_id'
loop_
  _alias.definition_id
         '_valence_param.ref_id'       
         '_valence_param_ref_id' 
_definition.update                      2012-12-13
_description.text                       
;
     Code linking parameters to the key valence_ref.id key
     in the reference list in category VALENCE_REF.
;
_name.category_id                       valence_param
_name.object_id                         ref_id
_name.linked_item_id                    '_valence_ref.id'
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__valence_param.Ro

_definition.id                          '_valence_param.Ro'
loop_
  _alias.definition_id
         '_valence_param.Ro'           
         '_valence_param_Ro' 
_definition.update                      2012-12-13
_description.text                       
;
     The bond valence parameter Ro used in the expression
     s = exp[(Ro - R)/B] where s is the valence of bond length R.
;
_name.category_id                       valence_param
_name.object_id                         Ro
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      1.:
_units.code                             Angstroms

save_


save_VALENCE_REF

_definition.id                          VALENCE_REF
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of items for listing valence references.
;
_name.category_id                       VALENCE
_name.object_id                         VALENCE_REF
_category.key_id                        '_valence_ref.key'
_category.key_list ['_valence_ref.id']

save_


save__valence_ref.id

_definition.id                          '_valence_ref.id'
loop_
  _alias.definition_id
         '_valence_ref.id'   
         '_valence_ref_id' 
_definition.update                      2012-12-13
_description.text                       
;
     Unique loop code of the valence references.
;
_name.category_id                       valence_ref
_name.object_id                         id
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__valence_ref.key

_definition.id                          '_valence_ref.key'
loop_
  _alias.definition_id
         '_valence_ref.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Unique key to looped list of VALENCE_REF items.
;
_name.category_id                       valence_ref
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _valence_ref.key = _valence_ref.id'

save_


save__valence_ref.reference

_definition.id                          '_valence_ref.reference'
loop_
  _alias.definition_id
         '_valence_ref.reference'      
         '_valence_ref_reference' 
_definition.update                      2012-12-13
_description.text                       
;
     Literature reference from which the valence parameters
     identified by _valence_param.id were taken
;
_name.category_id                       valence_ref
_name.object_id                         reference
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_PUBLICATION

_definition.id                          PUBLICATION
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2015-09-04
_description.text                       
;
    The DICTIONARY group encompassing the CORE PUBLICATION data items defined
    and used with in the Crystallographic Information Framework (CIF).
;
_name.category_id                       CIF_CORE
_name.object_id                         PUBLICATION

save_


save_AUDIT

_definition.id                          AUDIT
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-05-07
_description.text                       
;
     The CATEGORY of data items used to record details about the
     creation and subsequent updating of the data block.
;
_name.category_id                       PUBLICATION
_name.object_id                         AUDIT

save_


save__audit.block_code

_definition.id                          '_audit.block_code'
loop_
  _alias.definition_id
         '_audit.block_code'           
         '_audit_block_code'           
         '_audit.revision_id' 
_definition.update                      2013-04-10
_description.text                       
;
     A unique block_code identifier for each revision.
;
_name.category_id                       audit
_name.object_id                         block_code
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         TOZ_1991-03-20 

save_


save__audit.creation_date

_definition.id                          '_audit.creation_date'
loop_
  _alias.definition_id
         '_audit.creation_date'        
         '_audit_creation_date' 
_definition.update                      2012-11-29
_description.text                       
;
     The date dd-mm-yyyy of each revision to the data.
;
_name.category_id                       audit
_name.object_id                         creation_date
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date
loop_
  _description_example.case
         1991-03-20 

save_


save__audit.creation_method

_definition.id                          '_audit.creation_method'
loop_
  _alias.definition_id
         '_audit.creation_method'      
         '_audit_creation_method' 
_definition.update                      2012-11-29
_description.text                       
;
     A description of how the revision was applied to the data.
;
_name.category_id                       audit
_name.object_id                         creation_method
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'spawned by the program QBEE' 

save_


save__audit.update_record

_definition.id                          '_audit.update_record'
loop_
  _alias.definition_id
         '_audit.update_record'        
         '_audit_update_record' 
_definition.update                      2012-11-29
_description.text                       
;
     A description of the revision applied to the data.
;
_name.category_id                       audit
_name.object_id                         update_record
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         '1990-07-15 Updated by Co-editor' 

save_


save_AUDIT_AUTHOR

_definition.id                          AUDIT_AUTHOR
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used for author(s) details.
;
_name.category_id                       AUDIT
_name.object_id                         AUDIT_AUTHOR
_category.key_id                        '_audit_author.key'
_category.key_list ['_audit_author.name']

save_


save__audit_author.address

_definition.id                          '_audit_author.address'
loop_
  _alias.definition_id
         '_audit_author.address'       
         '_audit_author_address' 
_definition.update                      2012-11-29
_description.text                       
;
     The address of an author of this data block. If there are
     multiple authors, _audit_author_address is looped with
     _audit_author.name.
;
_name.category_id                       audit_author
_name.object_id                         address
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         
;Department
                                 Institute
                                 Street
                                 City and postcode
                                 COUNTRY 
; 

save_


save__audit_author.key

_definition.id                          '_audit_author.key'
loop_
  _alias.definition_id
         '_audit_author.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of AUDIT_AUTHOR items
     in a looped list.
;
_name.category_id                       audit_author
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Text
loop_
  _method.purpose
  _method.expression
         Evaluation          '           _audit_author.key = _audit_author.name'

save_


save__audit_author.name

_definition.id                          '_audit_author.name'
loop_
  _alias.definition_id
         '_audit_author.name'          
         '_audit_author_name' 
_definition.update                      2012-11-29
_description.text                       
;
     The name of an author of this data block. If there are multiple
     authors, _audit_author.name is looped with _audit_author.address.
     The family name(s), followed by a comma and including any
     dynastic components, precedes the first name(s) or initial(s).
 
;
_name.category_id                       audit_author
_name.object_id                         name
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Bleary, Percival R.'         
         "O'Neil, F.K."      
         'Van den Bossche, G.'         
         'Yang, D.-L.'       
         'Simonov, Yu.A.'    
         'M\"uller, H.A.'    
         'Ross II, C.R.' 

save_


save_AUDIT_CONFORM

_definition.id                          AUDIT_CONFORM
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-05-07
_description.text                       
;
     The CATEGORY of data items used describe dictionary versions
     by which data names in the current data block are conformant.
;
_name.category_id                       AUDIT
_name.object_id                         AUDIT_CONFORM

save_


save__audit_conform.dict_location

_definition.id                          '_audit_conform.dict_location'
loop_
  _alias.definition_id
         '_audit_conform.dict_location'          
         '_audit_conform_dict_location' 
_definition.update                      2012-11-29
_description.text                       
;
     File name or uniform resource locator (URL) where the
     conformant data dictionary resides.
;
_name.category_id                       audit_conform
_name.object_id                         dict_location
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__audit_conform.dict_name

_definition.id                          '_audit_conform.dict_name'
loop_
  _alias.definition_id
         '_audit_conform.dict_name'    
         '_audit_conform_dict_name' 
_definition.update                      2012-11-29
_description.text                       
;
     Name identifying highest-level data dictionary defining
     data names used in this file.
;
_name.category_id                       audit_conform
_name.object_id                         dict_name
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__audit_conform.dict_version

_definition.id                          '_audit_conform.dict_version'
loop_
  _alias.definition_id
         '_audit_conform.dict_version'           
         '_audit_conform_dict_version' 
_definition.update                      2012-11-29
_description.text                       
;
     Code for the version of data dictionary defining data names
     used in this file.
;
_name.category_id                       audit_conform
_name.object_id                         dict_version
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save_AUDIT_CONTACT_AUTHOR

_definition.id                          AUDIT_CONTACT_AUTHOR
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used for contact author(s) details.
;
_name.category_id                       AUDIT
_name.object_id                         AUDIT_CONTACT_AUTHOR
_category.key_id                        '_audit_contact_author.key'
_category.key_list ['_audit_contact_author.name']

save_


save__audit_contact_author.address

_definition.id                          '_audit_contact_author.address'
loop_
  _alias.definition_id
         '_audit_contact_author.address'         
         '_audit_contact_author_address' 
_definition.update                      2012-11-29
_description.text                       
;
     The mailing address of the author of the data block to whom
     correspondence should be addressed.
;
_name.category_id                       audit_contact_author
_name.object_id                         address
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         
;                               Department
                                Institute
                                Street
                                City and postcode
                                COUNTRY
; 

save_


save__audit_contact_author.email

_definition.id                          '_audit_contact_author.email'
loop_
  _alias.definition_id
         '_audit_contact_author.email'           
         '_audit_contact_author_email' 
_definition.update                      2012-11-29
_description.text                       
;
     The electronic mail address of the author of the data block
     to whom correspondence should be addressed, in a form
     recognizable to international networks. The format of e-mail
     addresses is given in Section 3.4, Address Specification, of
     Internet Message Format, RFC 2822, P. Resnick (Editor),
     Network Standards Group, April 2001.
;
_name.category_id                       audit_contact_author
_name.object_id                         email
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         name@host.domain.country      
         bm@iucr.org 

save_


save__audit_contact_author.fax

_definition.id                          '_audit_contact_author.fax'
loop_
  _alias.definition_id
         '_audit_contact_author.fax'   
         '_audit_contact_author_fax' 
_definition.update                      2012-11-29
_description.text                       
;
     Facsimile telephone number of the author submitting the manuscript
     and data block.
     The recommended style is the international dialing prefix, followed
     by the area code in parentheses, followed by the local number with
     no spaces. The earlier convention of including the international
     dialing prefix in parentheses is no longer recommended.
;
_name.category_id                       audit_contact_author
_name.object_id                         fax
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         12(34)9477334       
         12()349477334 

save_


save__audit_contact_author.key

_definition.id                          '_audit_contact_author.key'
loop_
  _alias.definition_id
         '_audit_contact_author.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of AUDIT_CONTACT_AUTHOR items
     in a looped list.
;
_name.category_id                       audit_contact_author
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Text
loop_
  _method.purpose
  _method.expression
         Evaluation          '      _audit_contact_author.key = _audit_contact_author.name'

save_


save__audit_contact_author.name

_definition.id                          '_audit_contact_author.name'
loop_
  _alias.definition_id
         '_audit_contact_author.name'  
         '_audit_contact_author_name'  
         '_audit_contact_author' 
_definition.update                      2012-11-29
_description.text                       
;
     The name of the author of the data block to whom correspondence
     should be addressed. The family name(s), followed by a comma and
     including any dynastic components, precedes the first name(s) or
     initial(s).
;
_name.category_id                       audit_contact_author
_name.object_id                         name
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Bleary, Percival R.'         
         "O'Neil, F.K."      
         'Van den Bossche, G.' 

save_


save__audit_contact_author.phone

_definition.id                          '_audit_contact_author.phone'
loop_
  _alias.definition_id
         '_audit_contact_author.phone'           
         '_audit_contact_author_phone' 
_definition.update                      2012-11-29
_description.text                       
;
     Telephone number of author submitting the manuscript and data block.
     The recommended style is the international dialing prefix,
     followed by the area code in parentheses, followed by the
     local number and any extension number prefixed by 'x', with
     no spaces. The earlier convention of including the international
     dialing prefix in parentheses is no longer recommended.
;
_name.category_id                       audit_contact_author
_name.object_id                         phone
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         12(34)9477330       
         12()349477330       
         12(34)9477330x5543 

save_


save_AUDIT_LINK

_definition.id                          AUDIT_LINK
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to record details about the
     relationships between data blocks in the current CIF.
;
_name.category_id                       AUDIT
_name.object_id                         AUDIT_LINK
_category.key_id                        '_audit_link.key'
_category.key_list ['_audit_link.block_code']

save_


save__audit_link.block_code

_definition.id                          '_audit_link.block_code'
loop_
  _alias.definition_id
         '_audit_link.block_code'      
         '_audit_link_block_code' 
_definition.update                      2013-04-18
_description.text                       
;
     The value of _audit.block_code associated with a data block
     in the current file related to the current data block. The
     special value '.' may be used to refer to the current data
     block for completeness.
;
_name.category_id                       audit_link
_name.object_id                         block_code
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__audit_link.block_description

_definition.id                          '_audit_link.block_description'
loop_
  _alias.definition_id
         '_audit_link.block_description'         
         '_audit_link_block_description' 
_definition.update                      2012-11-29
_description.text                       
;
     Description of the relationship of the referenced data block
     to the current one.
;
_name.category_id                       audit_link
_name.object_id                         block_description
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__audit_link.key

_definition.id                          '_audit_link.key'
loop_
  _alias.definition_id
         '_audit_link.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of AUDIT_LINK items
     in a looped list.
;
_name.category_id                       audit_link
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '               _audit_link.key = _audit_link.block_code'

save_


save_CITATION

_definition.id                          CITATION
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     Category of items describing literature cited in the publication.
;
_name.category_id                       PUBLICATION
_name.object_id                         CITATION
_category.key_id                        '_citation.key'
_category.key_list ['_citation.id']

save_


save__citation.abstract

_definition.id                          '_citation.abstract'
loop_
  _alias.definition_id
         '_citation.abstract'          
         '_citation_abstract' 
_definition.update                      2012-12-11
_description.text                       
;
     Abstract for the citation. This is used most when the
     citation is extracted from a bibliographic database that
     contains full text or abstract information.
;
_name.category_id                       citation
_name.object_id                         abstract
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__citation.abstract_id_CAS

_definition.id                          '_citation.abstract_id_CAS'
loop_
  _alias.definition_id
         '_citation.abstract_id_CAS'   
         '_citation_abstract_id_CAS' 
_definition.update                      2012-12-11
_description.text                       
;
     Chemical Abstracts Service (CAS) abstract identifier.
;
_name.category_id                       citation
_name.object_id                         abstract_id_CAS
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__citation.book_id_ISBN

_definition.id                          '_citation.book_id_ISBN'
loop_
  _alias.definition_id
         '_citation.book_id_ISBN'      
         '_citation_book_id_ISBN' 
_definition.update                      2012-12-11
_description.text                       
;
     International Standard Book Number (ISBN) for book chap. cited.
;
_name.category_id                       citation
_name.object_id                         book_id_ISBN
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__citation.book_publisher

_definition.id                          '_citation.book_publisher'
loop_
  _alias.definition_id
         '_citation.book_publisher'    
         '_citation_book_publisher' 
_definition.update                      2012-12-11
_description.text                       
;
     Publisher of the citation; relevant for book chapters.
;
_name.category_id                       citation
_name.object_id                         book_publisher
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__citation.book_publisher_city

_definition.id                          '_citation.book_publisher_city'
loop_
  _alias.definition_id
         '_citation.book_publisher_city'         
         '_citation_book_publisher_city' 
_definition.update                      2012-12-11
_description.text                       
;
     Location of publisher of the citation; relevant for book chapters.
;
_name.category_id                       citation
_name.object_id                         book_publisher_city
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__citation.book_title

_definition.id                          '_citation.book_title'
loop_
  _alias.definition_id
         '_citation.book_title'        
         '_citation_book_title' 
_definition.update                      2012-12-11
_description.text                       
;
     Title of the book in which the citation appeared.
;
_name.category_id                       citation
_name.object_id                         book_title
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__citation.coordinate_linkage

_definition.id                          '_citation.coordinate_linkage'
loop_
  _alias.definition_id
         '_citation.coordinate_linkage'          
         '_citation_coordinate_linkage' 
_definition.update                      2012-12-11
_description.text                       
;
     Code specifies whether this citation is concerned with precisely
     the set of coordinates given in the data block. If, for instance,
     the publication described the same structure, but the coordinates
     had undergone further refinement prior to creation of the data
     block, the value of this data item would be 'no'.
;
_name.category_id                       citation
_name.object_id                         coordinate_linkage
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         no        'citation unrelated to current coordinates'       
         n         'abbreviation for "no"'       
         yes       'citation related to current coordinates'         
         y         'abbreviation for "yes"' 
_enumeration.default                    yes

save_


save__citation.country

_definition.id                          '_citation.country'
loop_
  _alias.definition_id
         '_citation.country'           
         '_citation_country' 
_definition.update                      2012-12-11
_description.text                       
;
     Country of publication; for journal articles and book chapters.
;
_name.category_id                       citation
_name.object_id                         country
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__citation.database_id_CSD

_definition.id                          '_citation.database_id_CSD'
loop_
  _alias.definition_id
         '_citation.database_id_CSD'   
         '_citation_database_id_CSD' 
_definition.update                      2012-12-11
_description.text                       
;
     Identifier ('refcode') of the database record in the Cambridge
     Structural Database containing details of the cited structure.
;
_name.category_id                       citation
_name.object_id                         'database_id_CSD'
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__citation.database_id_Medline

_definition.id                          '_citation.database_id_Medline'
loop_
  _alias.definition_id
         '_citation.database_id_Medline'         
         '_citation_database_id_Medline' 
_definition.update                      2012-12-11
_description.text                       
;
i    Medline accession number categorizing a bibliographic entry.
;
_name.category_id                       citation
_name.object_id                         'database_id_Medline'
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__citation.id

_definition.id                          '_citation.id'
loop_
  _alias.definition_id
         '_citation.id'      
         '_citation_id' 
_definition.update                      2012-12-11
_description.text                       
;
     Unique identifier to the CITATION list. A value of 'primary'
     should be used to indicate the citation that the author(s)
     consider to be the most pertinent to the contents of the data
     block.  Note that this item need not be a number;  it can be
     any unique identifier.
;
_name.category_id                       citation
_name.object_id                         id
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         primary   
         1         
         2         
         3 

save_


save__citation.journal_abbrev

_definition.id                          '_citation.journal_abbrev'
loop_
  _alias.definition_id
         '_citation.journal_abbrev'    
         '_citation_journal_abbrev' 
_definition.update                      2012-12-11
_description.text                       
;
     Abbreviated name of the journal cited as given in the Chemical
     Abstracts Service Source Index.
;
_name.category_id                       citation
_name.object_id                         journal_abbrev
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'J. Mol. Biol.' 

save_


save__citation.journal_full

_definition.id                          '_citation.journal_full'
loop_
  _alias.definition_id
         '_citation.journal_full'      
         '_citation_journal_full' 
_definition.update                      2012-12-11
_description.text                       
;
     Full name of the journal cited; relevant for journal articles.
;
_name.category_id                       citation
_name.object_id                         journal_full
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Journal of Molecular Biology' 

save_


save__citation.journal_id_ASTM

_definition.id                          '_citation.journal_id_ASTM'
loop_
  _alias.definition_id
         '_citation.journal_id_ASTM'   
         '_citation_journal_id_ASTM' 
_definition.update                      2012-12-11
_description.text                       
;
     American Society for the Testing of Materials (ASTM) code assigned
     to the journal cited (also referred to as the CODEN designator of
     the Chemical Abstracts Service); relevant for journal articles.
;
_name.category_id                       citation
_name.object_id                         journal_id_ASTM
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__citation.journal_id_CSD

_definition.id                          '_citation.journal_id_CSD'
loop_
  _alias.definition_id
         '_citation.journal_id_CSD'    
         '_citation_journal_id_CSD' 
_definition.update                      2012-12-11
_description.text                       
;
     The Cambridge Structural Database (CSD) code assigned to the
     journal cited; relevant for journal articles. This is also the
     system used at the Protein Data Bank (PDB).
;
_name.category_id                       citation
_name.object_id                         journal_id_CSD
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         0070 

save_


save__citation.journal_id_ISSN

_definition.id                          '_citation.journal_id_ISSN'
loop_
  _alias.definition_id
         '_citation.journal_id_ISSN'   
         '_citation_journal_id_ISSN' 
_definition.update                      2012-12-11
_description.text                       
;
     The International Standard Serial Number (ISSN) code assigned to
     the journal cited;  relevant for journal articles.
;
_name.category_id                       citation
_name.object_id                         journal_id_ISSN
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__citation.journal_issue

_definition.id                          '_citation.journal_issue'
loop_
  _alias.definition_id
         '_citation.journal_issue'     
         '_citation_journal_issue' 
_definition.update                      2012-12-11
_description.text                       
;
     Issue number of the journal cited;  relevant for articles.
;
_name.category_id                       citation
_name.object_id                         journal_issue
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:
loop_
  _description_example.case
         2 

save_


save__citation.journal_volume

_definition.id                          '_citation.journal_volume'
loop_
  _alias.definition_id
         '_citation.journal_volume'    
         '_citation_journal_volume' 
_definition.update                      2012-12-11
_description.text                       
;
     Volume number of the journal cited;  relevant for articles.
;
_name.category_id                       citation
_name.object_id                         journal_volume
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:
loop_
  _description_example.case
         174 

save_


save__citation.key

_definition.id                          '_citation.key'
loop_
  _alias.definition_id
         '_citation.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of CITATION items
     in a looped list.
;
_name.category_id                       citation
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '                     _citation.key = _citation.id'

save_


save__citation.language

_definition.id                          '_citation.language'
loop_
  _alias.definition_id
         '_citation.language'          
         '_citation_language' 
_definition.update                      2012-12-11
_description.text                       
;
     Language in which the citation appears.
;
_name.category_id                       citation
_name.object_id                         language
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         German 

save_


save__citation.page_first

_definition.id                          '_citation.page_first'
loop_
  _alias.definition_id
         '_citation.page_first'        
         '_citation_page_first' 
_definition.update                      2012-12-11
_description.text                       
;
     First page of citation; relevant for articles and book chapters.
;
_name.category_id                       citation
_name.object_id                         page_first
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__citation.page_last

_definition.id                          '_citation.page_last'
loop_
  _alias.definition_id
         '_citation.page_last'         
         '_citation_page_last' 
_definition.update                      2012-12-11
_description.text                       
;
     Last page of citation; relevant for articles and book chapters.
;
_name.category_id                       citation
_name.object_id                         page_last
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__citation.special_details

_definition.id                          '_citation.special_details'
loop_
  _alias.definition_id
         '_citation.special_details'   
         '_citation_special_details'   
         '_citation.details' 
_definition.update                      2012-12-11
_description.text                       
;
     Special aspects of the relationship of the data block contents
     to the literature item cited.
;
_name.category_id                       citation
_name.object_id                         special_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__citation.title

_definition.id                          '_citation.title'
loop_
  _alias.definition_id
         '_citation.title'   
         '_citation_title' 
_definition.update                      2012-12-11
_description.text                       
;
     Title of citation; relevant for articles and book chapters.
;
_name.category_id                       citation
_name.object_id                         title
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__citation.year

_definition.id                          '_citation.year'
loop_
  _alias.definition_id
         '_citation.year'    
         '_citation_year' 
_definition.update                      2012-12-11
_description.text                       
;
     Year of citation; relevant for articles and book chapters.
;
_name.category_id                       citation
_name.object_id                         year
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_CITATION_AUTHOR

_definition.id                          CITATION_AUTHOR
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     Category of items describing citation author(s) details.
;
_name.category_id                       PUBLICATION
_name.object_id                         CITATION_AUTHOR
_category.key_id                        '_citation_author.key'
_category.key_list ['_citation_author.ordinal']

save_


save__citation_author.citation_id

_definition.id                          '_citation_author.citation_id'
loop_
  _alias.definition_id
         '_citation_author.citation_id'          
         '_citation_author_citation_id' 
_definition.update                      2012-12-11
_description.text                       
;
     Code identifier in the CITATION data list. The value of must match
     an identifier specified in the CITATION list.
;
_name.category_id                       citation_author
_name.object_id                         citation_id
_name.linked_item_id                    '_citation.id'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__citation_author.key

_definition.id                          '_citation_author.key'
loop_
  _alias.definition_id
         '_citation_author.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of CITATION_AUTHOR items
     in a looped list.
;
_name.category_id                       citation_author
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '             _citation_author.key = _citation_author.ordinal'

save_


save__citation_author.name

_definition.id                          '_citation_author.name'
loop_
  _alias.definition_id
         '_citation_author.name'       
         '_citation_author_name' 
_definition.update                      2012-12-11
_description.text                       
;
     Name of citation author; relevant for articles and book chapters.
     The family name(s), followed by a comma and including any
     dynastic components, precedes the first name(s) or initial(s).
;
_name.category_id                       citation_author
_name.object_id                         name
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Bleary, Percival R.'         
         "O'Neil, F.K."      
         'Van den Bossche, G.'         
         'Yang, D.-L.'       
         'Simonov, Yu.A'     
         'M\"uller, H.A.'    
         'Ross II, C.R.' 

save_


save__citation_author.ordinal

_definition.id                          '_citation_author.ordinal'
loop_
  _alias.definition_id
         '_citation_author.ordinal'    
         '_citation_author_ordinal' 
_definition.update                      2012-12-11
_description.text                       
;
     Ordinal code specifies the order of the author's name in the list
     of authors of the citation.
;
_name.category_id                       citation_author
_name.object_id                         ordinal
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save_CITATION_EDITOR

_definition.id                          CITATION_EDITOR
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     Category of items describing citation editor(s) details.
;
_name.category_id                       PUBLICATION
_name.object_id                         CITATION_EDITOR
_category.key_id                        '_citation_editor.key'
_category.key_list ['_citation_editor.id']

save_


save__citation_editor.citation_id

_definition.id                          '_citation_editor.citation_id'
loop_
  _alias.definition_id
         '_citation_editor.citation_id'          
         '_citation_editor_citation_id' 
_definition.update                      2012-12-11
_description.text                       
;
     Code identifier in the CITATION list. The value must match an
     identifier specified by _citation.id in the CITATION list.
;
_name.category_id                       citation_editor
_name.object_id                         citation_id
_name.linked_item_id                    '_citation.id'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__citation_editor.id

_definition.id                          '_citation_editor.id'
loop_
  _alias.definition_id
         '_citation_editor.id' 
_definition.update                      2012-12-11
_description.text                       
;
     Index number identifier of the CITATION_EDITOR category.
;
_name.category_id                       citation_editor
_name.object_id                         id
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__citation_editor.key

_definition.id                          '_citation_editor.key'
loop_
  _alias.definition_id
         '_citation_editor.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of CITATION_EDITOR items
     in a looped list.
;
_name.category_id                       citation_editor
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Index
loop_
  _method.purpose
  _method.expression
         Evaluation          '             _citation_editor.key = _citation_editor.id'

save_


save__citation_editor.name

_definition.id                          '_citation_editor.name'
loop_
  _alias.definition_id
         '_citation_editor.name'       
         '_citation_editor'  
         '_citation_editor_name' 
_definition.update                      2012-12-11
_description.text                       
;
     Name of citation editor; relevant for book chapters.
     The family name(s), followed by a comma and including any
     dynastic components, precedes the first name(s) or initial(s).
;
_name.category_id                       citation_editor
_name.object_id                         name
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Bleary, Percival R.'         
         "O'Neil, F.K."      
         'Van den Bossche, G.'         
         'Yang, D.-L.'       
         'Simonov, Yu.A'     
         'M\"uller, H.A.'    
         'Ross II, C.R.' 

save_


save__citation_editor.ordinal

_definition.id                          '_citation_editor.ordinal'
loop_
  _alias.definition_id
         '_citation_editor.ordinal'    
         '_citation_editor_ordinal' 
_definition.update                      2014-06-12
_description.text                       
;
     This data item defines the order of the editor's name in the
     list of editors of a citation.
;
_name.category_id                       citation_editor
_name.object_id                         ordinal
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count

save_


save_COMPUTING

_definition.id                          COMPUTING
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-05-07
_description.text                       
;
     The CATEGORY of data items used to record details of the
     computer programs used in the crystal structure analysis.
;
_name.category_id                       PUBLICATION
_name.object_id                         COMPUTING

save_


save__computing.cell_refinement

_definition.id                          '_computing.cell_refinement'
loop_
  _alias.definition_id
         '_computing.cell_refinement'  
         '_computing_cell_refinement' 
_definition.update                      2012-11-29
_description.text                       
;
     Brief description of software used for cell_refinement.
;
_name.category_id                       computing
_name.object_id                         cell_refinement
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'CAD-4 (Enraf-Nonius, 1989)' 

save_


save__computing.diffrn_collection

_definition.id                          '_computing.diffrn_collection'
loop_
  _alias.definition_id
         '_computing.diffrn_collection'          
         '_computing_data_collection'  
         '_computing.data_collection' 
_definition.update                      2012-12-11
_description.text                       
;
     Description of software used to measure diffraction data.
;
_name.category_id                       computing
_name.object_id                         diffrn_collection
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'CAD-4 (Enraf-Nonius, 1989)' 

save_


save__computing.diffrn_reduction

_definition.id                          '_computing.diffrn_reduction'
loop_
  _alias.definition_id
         '_computing.diffrn_reduction'           
         '_computing_data_reduction'   
         '_computing.data_reduction' 
_definition.update                      2012-12-11
_description.text                       
;
     Description of software used to convert diffraction data
     to measured structure factors.
;
_name.category_id                       computing
_name.object_id                         diffrn_reduction
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)' 

save_


save__computing.molecular_graphics

_definition.id                          '_computing.molecular_graphics'
loop_
  _alias.definition_id
         '_computing.molecular_graphics'         
         '_computing_molecular_graphics' 
_definition.update                      2012-11-29
_description.text                       
;
     Brief description of software used for molecular_graphics.
;
_name.category_id                       computing
_name.object_id                         molecular_graphics
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__computing.publication_material

_definition.id                          '_computing.publication_material'
loop_
  _alias.definition_id
         '_computing.publication_material'       
         '_computing_publication_material' 
_definition.update                      2012-11-29
_description.text                       
;
     Brief description of software used for publication_material.
;
_name.category_id                       computing
_name.object_id                         publication_material
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__computing.structure_refinement

_definition.id                          '_computing.structure_refinement'
loop_
  _alias.definition_id
         '_computing.structure_refinement'       
         '_computing_structure_refinement' 
_definition.update                      2012-11-29
_description.text                       
;
     Brief description of software used for structure_refinement.
;
_name.category_id                       computing
_name.object_id                         structure_refinement
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'SHELXL93 (Sheldrick, 1993)' 

save_


save__computing.structure_solution

_definition.id                          '_computing.structure_solution'
loop_
  _alias.definition_id
         '_computing.structure_solution'         
         '_computing_structure_solution' 
_definition.update                      2012-11-29
_description.text                       
;
     Brief description of software used for structure_solution.
;
_name.category_id                       computing
_name.object_id                         structure_solution
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'SHELXS86 (Sheldrick, 1990)' 

save_


save_DATABASE

_definition.id                          'DATABASE'
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-13
_description.text                       
;
     The CATEGORY of data items recording database deposition.
;
_name.category_id                       PUBLICATION
_name.object_id                         'DATABASE'

save_


save__database.CSD_history

_definition.id                          '_database.CSD_history'
loop_
  _alias.definition_id
         '_database.CSD_history'       
         '_database_CSD_history' 
_definition.update                      2012-12-13
_description.text                       
;
     The history of changes made by the Cambridge Crystallographic Data
     Centre and incorporated into the Cambridge Structural Database (CSD).
;
_name.category_id                       'database'
_name.object_id                         CSD_history
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__database.journal_ASTM

_definition.id                          '_database.journal_ASTM'
loop_
  _alias.definition_id
         '_database.journal_ASTM'      
         '_database_journal_ASTM' 
_definition.update                      2012-12-13
_description.text                       
;
     ASTM CODEN designator for a journal as given in the Chemical
     Source List maintained by the Chemical Abstracts Service.
;
_name.category_id                       'database'
_name.object_id                         journal_ASTM
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__database.journal_CSD

_definition.id                          '_database.journal_CSD'
loop_
  _alias.definition_id
         '_database.journal_CSD'       
         '_database_journal_CSD' 
_definition.update                      2012-12-13
_description.text                       
;
     The journal code used in the Cambridge Structural Database.
;
_name.category_id                       'database'
_name.object_id                         journal_CSD
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save_DATABASE_CODE

_definition.id                          'DATABASE_CODE'
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-13
_description.text                       
;
     The CATEGORY of data items recording database deposition. These data items
     are assigned by database managers and should only appear in a CIF if they
     originate from that source.
;
_name.category_id                       'DATABASE'
_name.object_id                         'DATABASE_CODE'

save_


save__database_code.CAS

_definition.id                          '_database_code.CAS'
loop_
  _alias.definition_id
         '_database_code.CAS'          
         '_database_code_CAS'          
         '_database.code_CAS' 
_definition.update                      2012-12-13
_description.text                       
;
     Code assigned by the Chemical Abstracts Service.
;
_name.category_id                       'database_code'
_name.object_id                         CAS
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__database_code.COD

_definition.id                          '_database_code.COD'
loop_
  _alias.definition_id
         '_database_code.COD'          
         '_database_code_COD'          
         '_database.code_COD' 
_definition.update                      2012-12-13
_description.text                       
;
     Code assigned by Crystallography Open Database (COD).
;
_name.category_id                       'database_code'
_name.object_id                         COD
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__database_code.CSD

_definition.id                          '_database_code.CSD'
loop_
  _alias.definition_id
         '_database_code.CSD'          
         '_database_code_CSD'          
         '_database.code_CSD' 
_definition.update                      2012-12-13
_description.text                       
;
     Code assigned by the Cambridge Structural Database.
;
_name.category_id                       'database_code'
_name.object_id                         CSD
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__database_code.depnum_ccdc_archive

_definition.id                          '_database_code.depnum_ccdc_archive'
loop_
  _alias.definition_id
         '_database_code.depnum_ccdc_archive'    
         '_database_code_depnum_ccdc_archive'    
         '_database.code_depnum_ccdc_archive' 
_definition.update                      2013-01-22
_description.text                       
;
     Deposition numbers assigned by the Cambridge Crystallographic
     Data Centre (CCDC) to files containing structural information
     archived by the CCDC.
;
_name.category_id                       'database_code'
_name.object_id                         depnum_ccdc_archive
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__database_code.depnum_ccdc_fiz

_definition.id                          '_database_code.depnum_ccdc_fiz'
loop_
  _alias.definition_id
         '_database_code.depnum_ccdc_fiz'        
         '_database_code_depnum_ccdc_fiz'        
         '_database.code_depnum_ccdc_fiz' 
_definition.update                      2013-01-22
_description.text                       
;
     Deposition numbers assigned by the Fachinformationszentrum
     Karlsruhe (FIZ) to files containing structural information
     archived by the Cambridge Crystallographic Data Centre (CCDC).
;
_name.category_id                       'database_code'
_name.object_id                         depnum_ccdc_fiz
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__database_code.depnum_ccdc_journal

_definition.id                          '_database_code.depnum_ccdc_journal'
loop_
  _alias.definition_id
         '_database_code.depnum_ccdc_journal'    
         '_database_code_depnum_ccdc_journal'    
         '_database.code_depnum_ccdc_journal' 
_definition.update                      2013-01-22
_description.text                       
;
     Deposition numbers assigned by various journals to files
     containing structural information archived by the Cambridge
     Crystallographic Data Centre (CCDC).
;
_name.category_id                       'database_code'
_name.object_id                         depnum_ccdc_journal
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__database_code.ICSD

_definition.id                          '_database_code.ICSD'
loop_
  _alias.definition_id
         '_database_code.ICSD'         
         '_database_code_ICSD'         
         '_database.code_ICSD' 
_definition.update                      2012-12-13
_description.text                       
;
     Code assigned by the Inorganic Crystal Structure Database.
;
_name.category_id                       'database_code'
_name.object_id                         ICSD
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__database_code.MDF

_definition.id                          '_database_code.MDF'
loop_
  _alias.definition_id
         '_database_code.MDF'          
         '_database_code_MDF'          
         '_database.code_MDF' 
_definition.update                      2012-12-13
_description.text                       
;
     Code assigned in the Metals Data File.
;
_name.category_id                       'database_code'
_name.object_id                         MDF
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__database_code.NBS

_definition.id                          '_database_code.NBS'
loop_
  _alias.definition_id
         '_database_code.NBS'          
         '_database_code_NBS'          
         '_database.code_NBS' 
_definition.update                      2012-12-13
_description.text                       
;
     Code assigned by the NBS (NIST) Crystal Data Database.
;
_name.category_id                       'database_code'
_name.object_id                         NBS
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__database_code.PDB

_definition.id                          '_database_code.PDB'
loop_
  _alias.definition_id
         '_database_code.PDB'          
         '_database_code_PDB'          
         '_database.code_PDB' 
_definition.update                      2012-12-13
_description.text                       
;
     Code assigned by the Protein Data Base.
;
_name.category_id                       'database_code'
_name.object_id                         PDB
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__database_code.PDF

_definition.id                          '_database_code.PDF'
loop_
  _alias.definition_id
         '_database_code.PDF'          
         '_database_code_PDF'          
         '_database.code_PDF' 
_definition.update                      2012-12-13
_description.text                       
;
     Code assigned in the Powder Diffraction File.
;
_name.category_id                       'database_code'
_name.object_id                         PDF
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save_DISPLAY

_definition.id                          DISPLAY
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-05-07
_description.text                       
;
     The CATEGORY of data items used to enumerate the display
     parameters used in the discipline.
;
_name.category_id                       PUBLICATION
_name.object_id                         DISPLAY

save_


save_DISPLAY_COLOUR

_definition.id                          DISPLAY_COLOUR
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to enumerate the display
     colour codes used in the discipline.
;
_name.category_id                       DISPLAY
_name.object_id                         DISPLAY_COLOUR
_category.key_id                        '_display_colour.key'
_category.key_list ['_display_colour.hue']

save_


save__display_colour.blue

_definition.id                          '_display_colour.blue'
loop_
  _alias.definition_id
         '_display_colour.blue' 
_name.category_id                       display_colour
_name.object_id                         blue
_type.contents                          Index
_type.purpose                           Number
_description.text                       
;
     Integer value between 0 and 255 giving the intensity of a
     specific colour component (red, green or blue) for the RBG
     display colour code.

;
_enumeration.range                      0:255
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-10-16
_units.code                             none

save_


save__display_colour.green

_definition.id                          '_display_colour.green'
loop_
  _alias.definition_id
         '_display_colour.green' 
_name.category_id                       display_colour
_name.object_id                         green
_type.contents                          Index
_type.purpose                           Number
_description.text                       
;
     Integer value between 0 and 255 giving the intensity of a
     specific colour component (red, green or blue) for the RBG
     display colour code.

;
_enumeration.range                      0:255
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-10-16
_units.code                             none

save_


save__display_colour.hue

_definition.id                          '_display_colour.hue'
loop_
  _alias.definition_id
         '_display_colour.hue' 
_definition.update                      2012-05-07
_description.text                       
;
     Colour hue as an enumerated code.
;
_name.category_id                       display_colour
_name.object_id                         hue
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
_enumeration.default                    black
loop_
  _enumeration_set.state
  _enumeration_set.detail
         black     '[ 000, 000, 000 ]'           
         white     '[ 255, 255, 255 ]'           
         grey      '[ 192, 192, 192 ]'           
         grey_light          '[ 211, 211, 211 ]'           
         grey_slate          '[ 112, 128, 144 ]'           
         blue      '[ 000, 000, 255 ]'           
         blue_light          '[ 176, 224, 230 ]'           
         blue_medium         '[ 000, 000, 205 ]'           
         blue_dark           '[ 025, 025, 112 ]'           
         blue_navy           '[ 000, 000, 128 ]'           
         blue_royal          '[ 065, 105, 225 ]'           
         blue_sky  '[ 135, 206, 235 ]'           
         blue_steel          '[ 070, 130, 180 ]'           
         turquoise           '[ 064, 224, 208 ]'           
         cyan      '[ 000, 255, 255 ]'           
         cyan_light          '[ 224, 255, 255 ]'           
         green     '[ 000, 255, 000 ]'           
         green_light         '[ 152, 251, 152 ]'           
         green_dark          '[ 000, 100, 000 ]'           
         green_sea           '[ 046, 139, 087 ]'           
         green_lime          '[ 050, 205, 050 ]'           
         green_olive         '[ 107, 142, 035 ]'           
         green_khaki         '[ 240, 230, 140 ]'           
         yellow    '[ 255, 255, 000 ]'           
         yellow_light        '[ 255, 255, 224 ]'           
         yellow_gold         '[ 255, 215, 000 ]'           
         brown     '[ 165, 042, 042 ]'           
         brown_sienna        '[ 160, 082, 045 ]'           
         brown_beige         '[ 245, 245, 220 ]'           
         brown_tan           '[ 210, 180, 140 ]'           
         salmon    '[ 250, 128, 114 ]'           
         salmon_light        '[ 255, 160, 122 ]'           
         salmon_dark         '[ 233, 150, 122 ]'           
         orange    '[ 255, 165, 000 ]'           
         orange_dark         '[ 255, 140, 000 ]'           
         red       '[ 255, 000, 000 ]'           
         red_coral           '[ 255, 127, 080 ]'           
         red_tomato          '[ 255, 099, 071 ]'           
         red_orange          '[ 255, 069, 000 ]'           
         red_violet          '[ 219, 112, 147 ]'           
         red_maroon          '[ 176, 048, 096 ]'           
         pink      '[ 255, 192, 203 ]'           
         pink_light          '[ 255, 182, 193 ]'           
         pink_deep           '[ 255, 020, 147 ]'           
         pink_hot  '[ 255, 105, 180 ]'           
         violet    '[ 238, 130, 238 ]'           
         violet_red          '[ 208, 032, 144 ]'           
         violet_magenta      '[ 255, 000, 255 ]'           
         violet_dark         '[ 148, 000, 211 ]'           
         violet_blue         '[ 138, 043, 226 ]' 

save_


save__display_colour.key

_definition.id                          '_display_colour.key'
loop_
  _alias.definition_id
         '_display_colour.key' 
_definition.update                      2012-05-07
_description.text                       
;
     Value is a unique key to a set of DISPLAY_COLOUR items
     in a looped list.
;
_name.category_id                       display_colour
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _display_colour.key = _display_colour.hue'

save_


save__display_colour.red

_definition.id                          '_display_colour.red'
loop_
  _alias.definition_id
         '_display_colour.red' 
_name.category_id                       display_colour
_name.object_id                         red
_type.contents                          Index
_type.purpose                           Number
_description.text                       
;
     Integer value between 0 and 255 giving the intensity of a
     specific colour component (red, green or blue) for the RBG
     display colour code.

;
_enumeration.range                      0:255
_type.source                            Recorded
_type.container                         Single
_definition.update                      2012-10-16
_units.code                             none

save_


save__display_colour.RGB

_definition.id                          '_display_colour.RGB'
loop_
  _alias.definition_id
         '_display_colour.RGB' 
_definition.update                      2012-11-20
_description.text                       
;
     The red-green-blue intensities, bases 256, for each colour code.
;
_name.category_id                       display_colour
_name.object_id                         RGB
_type.purpose                           Number
_type.source                            Derived
_type.container                         List
_type.contents                          Integer
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With c  as  display_colour
 
                _display_colour.RGB  =  [ c.red, c.green, c.blue ]
; 

save_


save_JOURNAL

_definition.id                          JOURNAL
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-11
_description.text                       
;
     Category of items recording details about the book-keeping
     by the journal staff when processing a CIF submitted for
     publication.  The creator of a CIF will not normally specify
     these data items.  The data names are not defined in the
     dictionary because they are for journal use only.
;
_name.category_id                       PUBLICATION
_name.object_id                         JOURNAL

save_


save__journal.coden_ASTM

_definition.id                          '_journal.coden_ASTM'
loop_
  _alias.definition_id
         '_journal.coden_ASTM'         
         '_journal_coden_ASTM' 
_definition.update                      2012-12-11
_description.text                       
;
     ASTM code assigned to journal.
;
_name.category_id                       journal
_name.object_id                         coden_ASTM
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__journal.coden_Cambridge

_definition.id                          '_journal.coden_Cambridge'
loop_
  _alias.definition_id
         '_journal.coden_Cambridge'    
         '_journal_coden_Cambridge' 
_definition.update                      2012-12-11
_description.text                       
;
     Cambridge Cryst. Data Centre code assigned to journal.
;
_name.category_id                       journal
_name.object_id                         coden_Cambridge
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__journal.data_validation_number

_definition.id                          '_journal.data_validation_number'
loop_
  _alias.definition_id
         '_journal.data_validation_number'       
         '_journal_data_validation_number' 
_definition.update                      2014-06-12
_description.text                       
;
     Journal data items are defined by the journal staff.
;
_name.category_id                       journal
_name.object_id                         'data_validation_number'
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__journal.issue

_definition.id                          '_journal.issue'
loop_
  _alias.definition_id
         '_journal.issue'    
         '_journal_issue' 
_definition.update                      2012-12-11
_description.text                       
;
     Issue identifier within the journal.
;
_name.category_id                       journal
_name.object_id                         issue
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__journal.language

_definition.id                          '_journal.language'
loop_
  _alias.definition_id
         '_journal.language'           
         '_journal_language' 
_definition.update                      2012-12-11
_description.text                       
;
     Language of the publication.
;
_name.category_id                       journal
_name.object_id                         language
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal.name_full

_definition.id                          '_journal.name_full'
loop_
  _alias.definition_id
         '_journal.name_full'          
         '_journal_name_full' 
_definition.update                      2012-12-11
_description.text                       
;
     Full name of the journal.
;
_name.category_id                       journal
_name.object_id                         name_full
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal.page_first

_definition.id                          '_journal.page_first'
loop_
  _alias.definition_id
         '_journal.page_first'         
         '_journal_page_first' 
_definition.update                      2012-12-11
_description.text                       
;
     First page of the publication in the journal.
;
_name.category_id                       journal
_name.object_id                         page_first
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Integer
_enumeration.default                    1

save_


save__journal.page_last

_definition.id                          '_journal.page_last'
loop_
  _alias.definition_id
         '_journal.page_last'          
         '_journal_page_last' 
_definition.update                      2012-12-11
_description.text                       
;
     Last page of the publication in the journal.
;
_name.category_id                       journal
_name.object_id                         page_last
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Integer
_enumeration.range                      1:

save_


save__journal.paper_category

_definition.id                          '_journal.paper_category'
loop_
  _alias.definition_id
         '_journal.paper_category'     
         '_journal_paper_category' 
_definition.update                      2012-12-11
_description.text                       
;
     Category of the publication in the journal.
;
_name.category_id                       journal
_name.object_id                         paper_category
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__journal.paper_doi

_definition.id                          '_journal.paper_doi'
loop_
  _alias.definition_id
         '_journal.paper_doi'          
         '_journal_paper_doi' 
_definition.update                      2012-12-11
_description.text                       
;
     DOI of the publication in the journal.
;
_name.category_id                       journal
_name.object_id                         paper_doi
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__journal.suppl_publ_number

_definition.id                          '_journal.suppl_publ_number'
loop_
  _alias.definition_id
         '_journal.suppl_publ_number'  
         '_journal_suppl_publ_number' 
_definition.update                      2012-12-11
_description.text                       
;
     Number of supplementary publication.
;
_name.category_id                       journal
_name.object_id                         suppl_publ_number
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__journal.suppl_publ_pages

_definition.id                          '_journal.suppl_publ_pages'
loop_
  _alias.definition_id
         '_journal.suppl_publ_pages'   
         '_journal_suppl_publ_pages' 
_definition.update                      2012-12-11
_description.text                       
;
     Number of pages in the supplementary publication.
;
_name.category_id                       journal
_name.object_id                         suppl_publ_pages
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Integer
_enumeration.range                      1:

save_


save__journal.validation_number

_definition.id                          '_journal.validation_number'
loop_
  _alias.definition_id
         '_journal.validation_number' 
_definition.update                      2013-01-23
_description.text                       
;
     Data validation number assigned to journal.
;
_name.category_id                       journal
_name.object_id                         validation_number
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__journal.volume

_definition.id                          '_journal.volume'
loop_
  _alias.definition_id
         '_journal.volume'   
         '_journal_volume' 
_definition.update                      2012-12-11
_description.text                       
;
     Volume number of the publication.
;
_name.category_id                       journal
_name.object_id                         volume
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Integer
_enumeration.range                      1:

save_


save__journal.year

_definition.id                          '_journal.year'
loop_
  _alias.definition_id
         '_journal.year'     
         '_journal_year' 
_definition.update                      2012-12-11
_description.text                       
;
     Year of the publication.
;
_name.category_id                       journal
_name.object_id                         year
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Integer
_enumeration.range                      1700:2100

save_


save_JOURNAL_COEDITOR

_definition.id                          JOURNAL_COEDITOR
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-11
_description.text                       
;
     Category of items recording co-editor details.
;
_name.category_id                       JOURNAL
_name.object_id                         JOURNAL_COEDITOR

save_


save__journal_coeditor.address

_definition.id                          '_journal_coeditor.address'
loop_
  _alias.definition_id
         '_journal_coeditor.address'   
         '_journal_coeditor_address'   
         '_journal.coeditor_address' 
_definition.update                      2012-12-11
_description.text                       
;
     The postal address of the coeditor.
;
_name.category_id                       journal_coeditor
_name.object_id                         address
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal_coeditor.code

_definition.id                          '_journal_coeditor.code'
loop_
  _alias.definition_id
         '_journal_coeditor.code'      
         '_journal_coeditor_code'      
         '_journal.coeditor_code' 
_definition.update                      2012-12-11
_description.text                       
;
     The coeditor identifier.
;
_name.category_id                       journal_coeditor
_name.object_id                         code
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__journal_coeditor.email

_definition.id                          '_journal_coeditor.email'
loop_
  _alias.definition_id
         '_journal_coeditor.email'     
         '_journal_coeditor_email'     
         '_journal.coeditor_email' 
_definition.update                      2012-12-11
_description.text                       
;
     The email address of the coeditor.
;
_name.category_id                       journal_coeditor
_name.object_id                         email
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal_coeditor.fax

_definition.id                          '_journal_coeditor.fax'
loop_
  _alias.definition_id
         '_journal_coeditor.fax'       
         '_journal_coeditor_fax'       
         '_journal.coeditor_fax' 
_definition.update                      2012-12-11
_description.text                       
;
     The fax number of the coeditor.
;
_name.category_id                       journal_coeditor
_name.object_id                         fax
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          text

save_


save__journal_coeditor.name

_definition.id                          '_journal_coeditor.name'
loop_
  _alias.definition_id
         '_journal_coeditor.name'      
         '_journal_coeditor_name'      
         '_journal.coeditor_name' 
_definition.update                      2012-12-11
_description.text                       
;
     The name of the coeditor.
;
_name.category_id                       journal_coeditor
_name.object_id                         name
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal_coeditor.notes

_definition.id                          '_journal_coeditor.notes'
loop_
  _alias.definition_id
         '_journal_coeditor.notes'     
         '_journal_coeditor_notes'     
         '_journal.coeditor_notes' 
_definition.update                      2012-12-11
_description.text                       
;
     Notes on coeditor interaction wrt this publication.
;
_name.category_id                       journal_coeditor
_name.object_id                         notes
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal_coeditor.phone

_definition.id                          '_journal_coeditor.phone'
loop_
  _alias.definition_id
         '_journal_coeditor.phone'     
         '_journal_coeditor_phone'     
         '_journal.coeditor_phone' 
_definition.update                      2012-12-11
_description.text                       
;
     The phone number of the coeditor.
;
_name.category_id                       journal_coeditor
_name.object_id                         phone
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          text

save_


save_JOURNAL_DATE

_definition.id                          JOURNAL_DATE
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-11
_description.text                       
;
     Category of items recording dates of publication processing.
;
_name.category_id                       JOURNAL
_name.object_id                         JOURNAL_DATE

save_


save__journal_date.accepted

_definition.id                          '_journal_date.accepted'
loop_
  _alias.definition_id
         '_journal_date.accepted'      
         '_journal_date_accepted'      
         '_journal.date_accepted' 
_definition.update                      2012-12-11
_description.text                       
;
     Date the publication was accepted.
;
_name.category_id                       journal_date
_name.object_id                         accepted
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save__journal_date.from_coeditor

_definition.id                          '_journal_date.from_coeditor'
loop_
  _alias.definition_id
         '_journal_date.from_coeditor'           
         '_journal_date_from_coeditor'           
         '_journal.date_from_coeditor' 
_definition.update                      2012-12-11
_description.text                       
;
     Date the publication recieved from coeditor.
;
_name.category_id                       journal_date
_name.object_id                         from_coeditor
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save__journal_date.printers_final

_definition.id                          '_journal_date.printers_final'
loop_
  _alias.definition_id
         '_journal_date.printers_final'          
         '_journal_date_printers_final'          
         '_journal.date_printers_final' 
_definition.update                      2012-12-11
_description.text                       
;
     Date the publication last sent to the printers.
;
_name.category_id                       journal_date
_name.object_id                         printers_final
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save__journal_date.printers_first

_definition.id                          '_journal_date.printers_first'
loop_
  _alias.definition_id
         '_journal_date.printers_first'          
         '_journal_date_printers_first'          
         '_journal.date_printers_first' 
_definition.update                      2012-12-11
_description.text                       
;
     Date the publication first sent to the printers.
;
_name.category_id                       journal_date
_name.object_id                         printers_first
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save__journal_date.proofs_in

_definition.id                          '_journal_date.proofs_in'
loop_
  _alias.definition_id
         '_journal_date.proofs_in'     
         '_journal_date_proofs_in'     
         '_journal.date_proofs_in' 
_definition.update                      2012-12-11
_description.text                       
;
     Date the publication proofs recieved.
;
_name.category_id                       journal_date
_name.object_id                         proofs_in
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save__journal_date.proofs_out

_definition.id                          '_journal_date.proofs_out'
loop_
  _alias.definition_id
         '_journal_date.proofs_out'    
         '_journal_date_proofs_out'    
         '_journal.date_proofs_out' 
_definition.update                      2012-12-11
_description.text                       
;
     Date the publication proofs sent out.
;
_name.category_id                       journal_date
_name.object_id                         proofs_out
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save__journal_date.recd_copyright

_definition.id                          '_journal_date.recd_copyright'
loop_
  _alias.definition_id
         '_journal_date.recd_copyright'          
         '_journal_date_recd_copyright'          
         '_journal.date_recd_copyright' 
_definition.update                      2012-12-11
_description.text                       
;
     Date completed copyright recieved.
;
_name.category_id                       journal_date
_name.object_id                         recd_copyright
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save__journal_date.recd_electronic

_definition.id                          '_journal_date.recd_electronic'
loop_
  _alias.definition_id
         '_journal_date.recd_electronic'         
         '_journal_date_recd_electronic'         
         '_journal.date_recd_electronic' 
_definition.update                      2012-12-11
_description.text                       
;
     Date publication recieved electronically.
;
_name.category_id                       journal_date
_name.object_id                         recd_electronic
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save__journal_date.recd_hard_copy

_definition.id                          '_journal_date.recd_hard_copy'
loop_
  _alias.definition_id
         '_journal_date.recd_hard_copy'          
         '_journal_date_recd_hard_copy'          
         '_journal.date_recd_hard_copy' 
_definition.update                      2012-12-11
_description.text                       
;
     Date publication recieved as hard copy.
;
_name.category_id                       journal_date
_name.object_id                         recd_hard_copy
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save__journal_date.to_coeditor

_definition.id                          '_journal_date.to_coeditor'
loop_
  _alias.definition_id
         '_journal_date.to_coeditor'   
         '_journal_date_to_coeditor'   
         '_journal.date_to_coeditor' 
_definition.update                      2012-12-11
_description.text                       
;
     Date the publication sent to the coeditor.
;
_name.category_id                       journal_date
_name.object_id                         to_coeditor
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Date

save_


save_JOURNAL_INDEX

_definition.id                          JOURNAL_INDEX
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     Category of items describing publication indices.
;
_name.category_id                       JOURNAL
_name.object_id                         JOURNAL_INDEX
_category.key_id                        '_journal_index.key'
_category.key_list ['_journal_index.id']

save_


save__journal_index.id

_definition.id                          '_journal_index.id'
loop_
  _alias.definition_id
         '_journal_index.id'           
         '_journal_index_id' 
_definition.update                      2013-01-23
_description.text                       
;
     Index number identifier of the JOURNAL_INDEX category.
;
_name.category_id                       journal_index
_name.object_id                         id
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__journal_index.key

_definition.id                          '_journal_index.key'
loop_
  _alias.definition_id
         '_journal_index.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of JOURNAL_INDEX items
     in a looped list.
;
_name.category_id                       journal_index
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Index
loop_
  _method.purpose
  _method.expression
         Evaluation          '                     _journal_index.key = _journal_index.id'

save_


save__journal_index.subterm

_definition.id                          '_journal_index.subterm'
loop_
  _alias.definition_id
         '_journal_index.subterm'      
         '_journal_index_subterm' 
_definition.update                      2012-12-11
_description.text                       
;
     Sub-term index assigned for the publication.
;
_name.category_id                       journal_index
_name.object_id                         subterm
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text

save_


save__journal_index.term

_definition.id                          '_journal_index.term'
loop_
  _alias.definition_id
         '_journal_index.term'         
         '_journal_index_term' 
_definition.update                      2012-12-11
_description.text                       
;
     Term index assigned for the publication.
;
_name.category_id                       journal_index
_name.object_id                         term
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Text

save_


save__journal_index.type

_definition.id                          '_journal_index.type'
loop_
  _alias.definition_id
         '_journal_index.type'         
         '_journal_index_type' 
_definition.update                      2012-12-11
_description.text                       
;
     Type of index assigned for the publication.
;
_name.category_id                       journal_index
_name.object_id                         type
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         O         '???????? formula ??????????????'       
         S         '???????? structure description ???????' 
_enumeration.default                    O

save_


save_JOURNAL_TECHEDITOR

_definition.id                          JOURNAL_TECHEDITOR
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-11
_description.text                       
;
     Category of items recording details of the technical editor
     processing this publication.
;
_name.category_id                       JOURNAL
_name.object_id                         JOURNAL_TECHEDITOR

save_


save__journal_techeditor.address

_definition.id                          '_journal_techeditor.address'
loop_
  _alias.definition_id
         '_journal_techeditor.address'           
         '_journal_techeditor_address'           
         '_journal.techeditor_address' 
_definition.update                      2012-12-11
_description.text                       
;
     Postal address of the technical editor for this publication.
;
_name.category_id                       journal_techeditor
_name.object_id                         address
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal_techeditor.code

_definition.id                          '_journal_techeditor.code'
loop_
  _alias.definition_id
         '_journal_techeditor.code'    
         '_journal_techeditor_code'    
         '_journal.techeditor_code' 
_definition.update                      2012-12-11
_description.text                       
;
     Code of the technical editor for this publication.
;
_name.category_id                       journal_techeditor
_name.object_id                         code
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__journal_techeditor.email

_definition.id                          '_journal_techeditor.email'
loop_
  _alias.definition_id
         '_journal_techeditor.email'   
         '_journal_techeditor_email'   
         '_journal.techeditor_email' 
_definition.update                      2012-12-11
_description.text                       
;
     Email address of the technical editor for this publication.
;
_name.category_id                       journal_techeditor
_name.object_id                         email
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal_techeditor.fax

_definition.id                          '_journal_techeditor.fax'
loop_
  _alias.definition_id
         '_journal_techeditor.fax'     
         '_journal_techeditor_fax'     
         '_journal.techeditor_fax' 
_definition.update                      2012-12-11
_description.text                       
;
     Fax number of the technical editor for this publication.
;
_name.category_id                       journal_techeditor
_name.object_id                         fax
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal_techeditor.name

_definition.id                          '_journal_techeditor.name'
loop_
  _alias.definition_id
         '_journal_techeditor.name'    
         '_journal_techeditor_name'    
         '_journal.techeditor_name' 
_definition.update                      2012-12-11
_description.text                       
;
     Name of the technical editor for this publication.
;
_name.category_id                       journal_techeditor
_name.object_id                         name
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal_techeditor.notes

_definition.id                          '_journal_techeditor.notes'
loop_
  _alias.definition_id
         '_journal_techeditor.notes'   
         '_journal_techeditor_notes'   
         '_journal.techeditor_notes' 
_definition.update                      2012-12-11
_description.text                       
;
     Notes of the technical editor for this publication.
;
_name.category_id                       journal_techeditor
_name.object_id                         notes
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__journal_techeditor.phone

_definition.id                          '_journal_techeditor.phone'
loop_
  _alias.definition_id
         '_journal_techeditor.phone'   
         '_journal_techeditor_phone'   
         '_journal.techeditor_phone' 
_definition.update                      2012-12-11
_description.text                       
;
     Phone number of the technical editor for this publication.
;
_name.category_id                       journal_techeditor
_name.object_id                         phone
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_PUBL

_definition.id                          PUBL
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-05-07
_description.text                       
;
     Data items in the PUBL category are used when submitting a
     manuscript for publication. They refer either to the paper as
     a whole, or to specific named elements within a paper (such as
     the title and abstract, or the Comment and Experimental
     sections of Acta Crystallographica Section C). The data items
     in the PUBL_BODY category should be used for the textual
     content of other submissions. Typically, each journal will
     supply a list of the specific items it requires in its Notes
     for Authors.
;
_name.category_id                       PUBLICATION
_name.object_id                         PUBL

save_


save__publ.contact_letter

_definition.id                          '_publ.contact_letter'
loop_
  _alias.definition_id
         '_publ.contact_letter'        
         '_publ_contact_letter' 
_definition.update                      2012-11-29
_description.text                       
;
     A letter submitted to the journal editor by the contact author.
;
_name.category_id                       publ
_name.object_id                         contact_letter
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_PUBL_AUTHOR

_definition.id                          PUBL_AUTHOR
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     Category of data items recording the author information.
;
_name.category_id                       PUBL
_name.object_id                         PUBL_AUTHOR
_category.key_id                        '_publ_author.key'
_category.key_list ['_publ_author.name']

save_


save__publ_author.address

_definition.id                          '_publ_author.address'
loop_
  _alias.definition_id
         '_publ_author.address'        
         '_publ_author_address' 
_definition.update                      2012-12-13
_description.text                       
;
     The address of a publication author. If there is more than one
     author, this will be looped with _publ_author_name.
;
_name.category_id                       publ_author
_name.object_id                         address
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         
;                       Department
                        Institute
                        Street
                        City and postcode
                        COUNTRY
; 

save_


save__publ_author.email

_definition.id                          '_publ_author.email'
loop_
  _alias.definition_id
         '_publ_author.email'          
         '_publ_author_email' 
_definition.update                      2012-12-13
_description.text                       
;
     The e-mail address of a publication author. If there is more
     than one author, this will be looped with _publ_author_name.
     The format of e-mail addresses is given in Section 3.4, Address
     Specification, of  Internet Message Format, RFC 2822, P. Resnick
     (Editor), Network Standards Group, April 2001.
;
_name.category_id                       publ_author
_name.object_id                         email
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_author.footnote

_definition.id                          '_publ_author.footnote'
loop_
  _alias.definition_id
         '_publ_author.footnote'       
         '_publ_author_footnote' 
_definition.update                      2012-12-13
_description.text                       
;
    A footnote accompanying an author's name in the list of authors
    of a paper. Typically indicates sabbatical address, additional
    affiliations or date of decease.
;
_name.category_id                       publ_author
_name.object_id                         footnote
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_author.id_iucr

_definition.id                          '_publ_author.id_iucr'
loop_
  _alias.definition_id
         '_publ_author.id_iucr'        
         '_publ_author_id_iucr' 
_definition.update                      2012-12-13
_description.text                       
;
     Identifier in the IUCr contact database of a publication
     author.  This identifier may be available from the World
     Directory of Crystallographers (http://wdc.iucr.org).
;
_name.category_id                       publ_author
_name.object_id                         id_iucr
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Code

save_


save__publ_author.key

_definition.id                          '_publ_author.key'
loop_
  _alias.definition_id
         '_publ_author.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of PUBL_AUTHOR items
     in a looped list.
;
_name.category_id                       publ_author
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Text
loop_
  _method.purpose
  _method.expression
         Evaluation          '                     _publ_author.key = _publ_author.name'

save_


save__publ_author.name

_definition.id                          '_publ_author.name'
loop_
  _alias.definition_id
         '_publ_author.name'           
         '_publ_author_name' 
_definition.update                      2012-12-13
_description.text                       
;
     The name of a publication author. If there are multiple authors,
     this will be looped with _publ_author.address. The family
     name(s), followed by a comma and including any dynastic
     components, precedes the first names or initials.
;
_name.category_id                       publ_author
_name.object_id                         name
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Bleary, Percival R.'         
         "O'Neil, F.K."      
         'Van den Bossche, G.'         
         'Yang, D.-L.'       
         'Simonov, Yu.A'     
         'M\"uller, H.A.'    
         'Ross II, C.R.' 

save_


save__publ_author.phone

_definition.id                          '_publ_author.phone'
loop_
  _alias.definition_id
         '_publ_author.phone'          
         '_publ_author_phone' 
_definition.update                      2014-06-12
_description.text                       
;
     Telephone number of the author submitting the manuscript and
     data block.
 
     The recommended style starts with the international dialing
     prefix, followed by the area code in parentheses, followed by the
     local number and any extension number prefixed by 'x',
     with no spaces. The earlier convention of including
     the international dialing prefix in parentheses is no longer
     recommended.
;
_name.category_id                       publ_author
_name.object_id                         phone
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         12(34)9477330       
         12()349477330       
         12(34)9477330x5543 

save_


save_PUBL_BODY

_definition.id                          PUBL_BODY
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     Data items in the PUBL_BODY category permit labelling of
     different text sections within the body of a submitted paper.
     Note that these should not be used in a paper which has
     a standard format with sections tagged by specific data names
     (such as in Acta Crystallographica Section C). Typically,
     each journal will supply a list of the specific items it
     requires in its Notes for Authors.
;
_name.category_id                       PUBL
_name.object_id                         PUBL_BODY
_category.key_id                        '_publ_body.key'
_category.key_list ['_publ_body.label']

save_


save__publ_body.contents

_definition.id                          '_publ_body.contents'
loop_
  _alias.definition_id
         '_publ_body.contents'         
         '_publ_body_contents' 
_definition.update                      2012-12-13
_description.text                       
;
     A text section of a submitted paper.
;
_name.category_id                       publ_body
_name.object_id                         contents
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_body.element

_definition.id                          '_publ_body.element'
loop_
  _alias.definition_id
         '_publ_body.element'          
         '_publ_body_element' 
_definition.update                      2012-12-13
_description.text                       
;
     The functional role of the associated text section.
;
_name.category_id                       publ_body
_name.object_id                         element
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
         section   
         subsection          
         subsubsection       
         appendix  
         footnote 
_enumeration.default                    section

save_


save__publ_body.format

_definition.id                          '_publ_body.format'
loop_
  _alias.definition_id
         '_publ_body.format'           
         '_publ_body_format' 
_definition.update                      2012-12-13
_description.text                       
;
     Enumerated state indicating the appropriate typesetting
     conventions for accented characters and special symbols
     in the text section.
;
_name.category_id                       publ_body
_name.object_id                         format
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         ascii     'no coding for special symbols'         
         cif       'CIF convention'    
         latex     LaTeX     
         rtf       'Rich Text Format'  
         sgml      'SGML (ISO 8879)'   
         tex       TeX       
         troff     'troff or nroff' 
_enumeration.default                    cif

save_


save__publ_body.key

_definition.id                          '_publ_body.key'
loop_
  _alias.definition_id
         '_publ_body.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of PUBL_BODY items
     in a looped list.
;
_name.category_id                       publ_body
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '                     _publ_body.key = _publ_body.label'

save_


save__publ_body.label

_definition.id                          '_publ_body.label'
loop_
  _alias.definition_id
         '_publ_body.label'  
         '_publ_body_label' 
_definition.update                      2012-12-13
_description.text                       
;
     Unigue identifier for each part of the body of the paper.
;
_name.category_id                       publ_body
_name.object_id                         label
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         1         
         1.1       
         2.1.3 

save_


save__publ_body.title

_definition.id                          '_publ_body.title'
loop_
  _alias.definition_id
         '_publ_body.title'  
         '_publ_body_title' 
_definition.update                      2012-12-13
_description.text                       
;
     Title of the associated section of text.
;
_name.category_id                       publ_body
_name.object_id                         title
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_PUBL_CONTACT_AUTHOR

_definition.id                          PUBL_CONTACT_AUTHOR
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     Category of items describing contact author(s) details.
;
_name.category_id                       PUBL
_name.object_id                         PUBL_CONTACT_AUTHOR
_category.key_id                        '_publ_contact_author.key'
_category.key_list ['_publ_contact_author.name']

save_


save__publ_contact_author.address

_definition.id                          '_publ_contact_author.address'
loop_
  _alias.definition_id
         '_publ_contact_author.address'          
         '_publ_contact_author_address'          
         '_publ.contact_author_address' 
_definition.update                      2012-11-29
_description.text                       
;
     The address of the author submitting the manuscript and
     data block. This is the person contacted by the journal
     editorial staff.
;
_name.category_id                       publ_contact_author
_name.object_id                         address
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         
;                       Department of Chemistry and Biochemistry
                        University of Guelph
                        Ontario
                        Canada
                        N1G 2W1
; 

save_


save__publ_contact_author.email

_definition.id                          '_publ_contact_author.email'
loop_
  _alias.definition_id
         '_publ_contact_author.email'  
         '_publ_contact_author_email'  
         '_publ.contact_author_email' 
_definition.update                      2014-06-12
_description.text                       
;
     E-mail address in a form recognizable to international networks.
     The format of e-mail addresses is given in Section 3.4, Address
     Specification, of Internet Message Format, RFC 2822, P. Resnick
     (Editor), Network Standards Group, April 2001.
;
_name.category_id                       publ_contact_author
_name.object_id                         email
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         name@host.domain.country      
         banjo.patterson@gulgong.edu.au 

save_


save__publ_contact_author.fax

_definition.id                          '_publ_contact_author.fax'
loop_
  _alias.definition_id
         '_publ_contact_author.fax'    
         '_publ_contact_author_fax'    
         '_publ.contact_author_fax' 
_definition.update                      2012-11-29
_description.text                       
;
     Facsimile telephone number of the author submitting the manuscript
     and data block.
     The recommended style is the international dialing prefix, followed
     by the area code in parentheses, followed by the local number with
     no spaces. The earlier convention of including the international
     dialing prefix in parentheses is no longer recommended.
;
_name.category_id                       publ_contact_author
_name.object_id                         fax
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_contact_author.id_iucr

_definition.id                          '_publ_contact_author.id_iucr'
loop_
  _alias.definition_id
         '_publ_contact_author.id_iucr'          
         '_publ_contact_author_id_iucr' 
_definition.update                      2012-11-29
_description.text                       
;
     Identifier in the IUCr contact database of the author submitting
     the manuscript and datablock. This identifier may be available
     from the World Directory of Crystallographers (http://wdc.iucr.org).
;
_name.category_id                       publ_contact_author
_name.object_id                         id_iucr
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_contact_author.key

_definition.id                          '_publ_contact_author.key'
loop_
  _alias.definition_id
         '_publ_contact_author.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of PUBL_CONTACT_AUTHOR items
     in a looped list.
;
_name.category_id                       publ_contact_author
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Text
loop_
  _method.purpose
  _method.expression
         Evaluation          '           _publ_contact_author.key = _publ_contact_author.name'

save_


save__publ_contact_author.name

_definition.id                          '_publ_contact_author.name'
loop_
  _alias.definition_id
         '_publ_contact_author.name'   
         '_publ_contact_author_name'   
         '_publ.contact_author'        
         '_publ_contact_author'        
         '_publ.contact_author_name' 
_definition.update                      2012-11-29
_description.text                       
;
     The name of the author(s) submitting the manuscript and
     data block. This is the person contacted by the journal
     editorial staff.
;
_name.category_id                       publ_contact_author
_name.object_id                         name
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Professor George Ferguson' 

save_


save__publ_contact_author.phone

_definition.id                          '_publ_contact_author.phone'
loop_
  _alias.definition_id
         '_publ_contact_author.phone'  
         '_publ_contact_author_phone'  
         '_publ.contact_author_phone' 
_definition.update                      2012-11-29
_description.text                       
;
     Telephone number of author submitting the manuscript and data block.
     The recommended style is the international dialing prefix,
     followed by the area code in parentheses, followed by the
     local number and any extension number prefixed by 'x', with
     no spaces. The earlier convention of including the international
     dialing prefix in parentheses is no longer recommended.
;
_name.category_id                       publ_contact_author
_name.object_id                         phone
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         12(34)9477330       
         12()349477330       
         12(34)9477330x5543 

save_


save_PUBL_MANUSCRIPT

_definition.id                          PUBL_MANUSCRIPT
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-13
_description.text                       
;
     Category of items describing the publication manuscript.
;
_name.category_id                       PUBL
_name.object_id                         PUBL_MANUSCRIPT

save_


save__publ_manuscript.creation

_definition.id                          '_publ_manuscript.creation'
loop_
  _alias.definition_id
         '_publ_manuscript.creation'   
         '_publ_manuscript_creation'   
         '_publ.manuscript_creation' 
_definition.update                      2012-11-29
_description.text                       
;
     A description of the wordprocessor package and computer used to
     create the manuscript stored as publ_manuscript.processed.
;
_name.category_id                       publ_manuscript
_name.object_id                         creation
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_manuscript.processed

_definition.id                          '_publ_manuscript.processed'
loop_
  _alias.definition_id
         '_publ_manuscript.processed'  
         '_publ_manuscript_processed'  
         '_publ.manuscript_processed' 
_definition.update                      2012-11-29
_description.text                       
;
     The full manuscript of a paper (excluding possibly the figures
     and the tables) output in ASCII characters from a word processor.
     Information about the generation of this data item must be
     specified in the data item _publ_manuscript.creation.
;
_name.category_id                       publ_manuscript
_name.object_id                         processed
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_manuscript.text

_definition.id                          '_publ_manuscript.text'
loop_
  _alias.definition_id
         '_publ_manuscript.text'       
         '_publ_manuscript_text'       
         '_publ.manuscript_text' 
_definition.update                      2012-11-29
_description.text                       
;
     The full manuscript of a paper (excluding figures and possibly
     the tables) output as standard ASCII text.
;
_name.category_id                       publ_manuscript
_name.object_id                         text
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_PUBL_MANUSCRIPT_INCL_EXTRA

_definition.id                          PUBL_MANUSCRIPT_INCL_EXTRA
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     Category of data items that allow the authors of a manuscript to
     submit for publication data names that should be added to the
     standard request list employed by journal printing software.
     Although these fields are primarily intended to identify CIF data
     items that the author wishes to include in a published paper, they
     can also be used to identify data names created so that non-CIF items
     can be included in the publication. Note that *.item names MUST be
     enclosed in single quotes.
;
_name.category_id                       PUBL_MANUSCRIPT
_name.object_id                         PUBL_MANUSCRIPT_INCL_EXTRA
_category.key_id                        '_publ_manuscript_incl_extra.key'
_category.key_list ['_publ_manuscript_incl_extra.item']

save_


save__publ_manuscript_incl_extra.defn

_definition.id                          '_publ_manuscript_incl_extra.defn'
loop_
  _alias.definition_id
         '_publ_manuscript_incl_extra.defn'      
         '_publ_manuscript_incl_extra_defn'      
         '_publ_manuscript_incl.extra_defn' 
_definition.update                      2012-12-13
_description.text                       
;
     Yes/No flags whether the corresponding data item marked for inclusion
     in a journal request list is a standard CIF definition or not.
;
_name.category_id                       publ_manuscript_incl_extra
_name.object_id                         defn
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         yes       'include item in journal request list'  
         y         'include item in journal request list'  
         no        'exclude item in journal request list'  
         n         'exclude item in journal request list' 
_enumeration.default                    yes

save_


save__publ_manuscript_incl_extra.info

_definition.id                          '_publ_manuscript_incl_extra.info'
loop_
  _alias.definition_id
         '_publ_manuscript_incl_extra.info'      
         '_publ_manuscript_incl_extra_info'      
         '_publ_manuscript_incl.extra_info' 
_definition.update                      2012-12-13
_description.text                       
;
     A short note indicating the reason why the author wishes the
     corresponding data item marked for inclusion in the journal
     request list to be published.
;
_name.category_id                       publ_manuscript_incl_extra
_name.object_id                         info
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_manuscript_incl_extra.item

_definition.id                          '_publ_manuscript_incl_extra.item'
loop_
  _alias.definition_id
         '_publ_manuscript_incl_extra.item'      
         '_publ_manuscript_incl_extra_item'      
         '_publ_manuscript_incl.extra_item' 
_definition.update                      2012-12-13
_description.text                       
;
     The data name (i.e. Tag) of a specific data item included in the
     manuscript which is not normally requested by the journal. The values
     of this item are the extra data names (which MUST be enclosed
     in single quotes) that will be added to the journal request list.
;
_name.category_id                       publ_manuscript_incl_extra
_name.object_id                         item
_type.purpose                           Link
_type.source                            Assigned
_type.container                         Single
_type.contents                          Tag

save_


save__publ_manuscript_incl_extra.key

_definition.id                          '_publ_manuscript_incl_extra.key'
loop_
  _alias.definition_id
         '_publ_manuscript_incl_extra.key' 
_definition.update                      2012-12-13
_description.text                       
;
     Value is a unique key to a set of PUBL_MANUSCRIPT_INCL_EXTRA items
     in a looped list.
;
_name.category_id                       publ_manuscript_incl_extra
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Tag
loop_
  _method.purpose
  _method.expression
         Evaluation          '    _publ_manuscript_incl_extra.key = _publ_manuscript_incl_extra.item'

save_


save_PUBL_REQUESTED

_definition.id                          PUBL_REQUESTED
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-13
_description.text                       
;
     CATEGORY of data items that enable the author to make
     specific requests to the journal office for processing.
;
_name.category_id                       PUBL
_name.object_id                         PUBL_REQUESTED

save_


save__publ_requested.category

_definition.id                          '_publ_requested.category'
loop_
  _alias.definition_id
         '_publ_requested.category'    
         '_publ_requested_category'    
         '_publ.requested_category' 
_definition.update                      2012-12-13
_description.text                       
;
     The category of paper submitted. For submission to Acta
     Crystallographica Section C or Acta Crystallographica
     Section E, ONLY those codes indicated for use with those
     journals should be used.
;
_name.category_id                       publ_requested
_name.object_id                         category
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         FA        'Full article'      
         FI        'Full submission - inorganic (Acta C)'  
         FO        'Full submission - organic (Acta C)'    
         FM        'Full submission - metal-organic (Acta C)'        
         CI        'CIF-access paper - inorganic (Acta C)'           
         CO        'CIF-access paper - organic (Acta C)'   
         CM        'CIF-access paper - metal-organic (Acta C)'       
         EI        'Electronic submission - inorganic (Acta E)'      
         EO        'Electronic submission - organic (Acta E)'        
         EM        'Electronic submission - metal-organic (Acta E)'  
         AD        'Addenda & Errata (Acta C, Acta E)'     
         SC        'Short Communication' 
_enumeration.default                    FA

save_


save__publ_requested.coeditor_name

_definition.id                          '_publ_requested.coeditor_name'
loop_
  _alias.definition_id
         '_publ_requested.coeditor_name'         
         '_publ_requested_coeditor_name'         
         '_publ.requested_coeditor_name' 
_definition.update                      2012-12-13
_description.text                       
;
     The name of the Co-editor whom the authors would like to
     process the submitted manuscript.
;
_name.category_id                       publ_requested
_name.object_id                         coeditor_name
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_requested.journal

_definition.id                          '_publ_requested.journal'
loop_
  _alias.definition_id
         '_publ_requested.journal'     
         '_publ_requested_journal'     
         '_publ.requested_journal' 
_definition.update                      2012-12-13
_description.text                       
;
     Name of the journal to which the manuscript is being submitted.
;
_name.category_id                       publ_requested
_name.object_id                         journal
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_PUBL_SECTION

_definition.id                          PUBL_SECTION
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-05-07
_description.text                       
;
     Manuscript section data if submitted in parts. see also
     _publ_manuscript.text and _publ_manuscript.processed.
     The _publ_section.exptl_prep, _publ_section.exptl_refinement
     and _publ_section.exptl_solution items are preferred for
     separating the chemical preparation, refinement and structure
     solution aspects of the experimental description.
;
_name.category_id                       PUBL
_name.object_id                         PUBL_SECTION

save_


save__publ_section.abstract

_definition.id                          '_publ_section.abstract'
loop_
  _alias.definition_id
         '_publ_section.abstract'      
         '_publ_section_abstract'      
         '_publ.section_abstract' 
_definition.update                      2012-11-29
_description.text                       
;
    The abstract of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         abstract
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.acknowledgements

_definition.id                          '_publ_section.acknowledgements'
loop_
  _alias.definition_id
         '_publ_section.acknowledgements'        
         '_publ_section_acknowledgements'        
         '_publ.section_acknowledgements' 
_definition.update                      2012-11-29
_description.text                       
;
    The acknowledgements section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         acknowledgements
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.comment

_definition.id                          '_publ_section.comment'
loop_
  _alias.definition_id
         '_publ_section.comment'       
         '_publ_section_comment'       
         '_publ.section_comment' 
_definition.update                      2013-02-22
_description.text                       
;
    The comment section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         comment
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.discussion

_definition.id                          '_publ_section.discussion'
loop_
  _alias.definition_id
         '_publ_section.discussion'    
         '_publ_section_discussion'    
         '_publ.section_discussion' 
_definition.update                      2012-11-29
_description.text                       
;
    The discussion section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         discussion
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.experimental

_definition.id                          '_publ_section.experimental'
loop_
  _alias.definition_id
         '_publ_section.experimental'  
         '_publ_section_experimental'  
         '_publ.section_experimental' 
_definition.update                      2012-11-29
_description.text                       
;
    The experimental section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         experimental
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.exptl_prep

_definition.id                          '_publ_section.exptl_prep'
loop_
  _alias.definition_id
         '_publ_section.exptl_prep'    
         '_publ_section_exptl_prep'    
         '_publ.section_exptl_prep' 
_definition.update                      2012-11-29
_description.text                       
;
    The experimental preparation section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         exptl_prep
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.exptl_refinement

_definition.id                          '_publ_section.exptl_refinement'
loop_
  _alias.definition_id
         '_publ_section.exptl_refinement'        
         '_publ_section_exptl_refinement'        
         '_publ.section_exptl_refinement' 
_definition.update                      2012-11-29
_description.text                       
;
    The experimental refinement section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         exptl_refinement
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.exptl_solution

_definition.id                          '_publ_section.exptl_solution'
loop_
  _alias.definition_id
         '_publ_section.exptl_solution'          
         '_publ_section_exptl_solution'          
         '_publ.section_exptl_solution' 
_definition.update                      2012-11-29
_description.text                       
;
    The experimental solution section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         exptl_solution
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.figure_captions

_definition.id                          '_publ_section.figure_captions'
loop_
  _alias.definition_id
         '_publ_section.figure_captions'         
         '_publ_section_figure_captions'         
         '_publ.section_figure_captions' 
_definition.update                      2012-11-29
_description.text                       
;
    The figure captions of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         figure_captions
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.introduction

_definition.id                          '_publ_section.introduction'
loop_
  _alias.definition_id
         '_publ_section.introduction'  
         '_publ_section_introduction'  
         '_publ.section_introduction' 
_definition.update                      2012-11-29
_description.text                       
;
    The introduction section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         introduction
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.keywords

_definition.id                          '_publ_section.keywords'
loop_
  _alias.definition_id
         '_publ_section.keywords'      
         '_publ_section_keywords'      
         '_publ.section_keywords' 
_definition.update                      2012-11-29
_description.text                       
;
    The keywords of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         keywords
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.references

_definition.id                          '_publ_section.references'
loop_
  _alias.definition_id
         '_publ_section.references'    
         '_publ_section_references'    
         '_publ.section_references' 
_definition.update                      2012-11-29
_description.text                       
;
    The references section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         references
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.related_literature

_definition.id                          '_publ_section.related_literature'
loop_
  _alias.definition_id
         '_publ_section.related_literature'      
         '_publ_section_related_literature'      
         '_publ.section_related_literature' 
_definition.update                      2012-11-29
_description.text                       
;
    The related literature section of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         related_literature
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.synopsis

_definition.id                          '_publ_section.synopsis'
loop_
  _alias.definition_id
         '_publ_section.synopsis'      
         '_publ_section_synopsis'      
         '_publ.section_synopsis' 
_definition.update                      2012-11-29
_description.text                       
;
    The synopsis of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         synopsis
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.table_legends

_definition.id                          '_publ_section.table_legends'
loop_
  _alias.definition_id
         '_publ_section.table_legends'           
         '_publ_section_table_legends'           
         '_publ.section_table_legends' 
_definition.update                      2012-11-29
_description.text                       
;
    The table legends of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         table_legends
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.title

_definition.id                          '_publ_section.title'
loop_
  _alias.definition_id
         '_publ_section.title'         
         '_publ_section_title'         
         '_publ.section_title' 
_definition.update                      2012-11-29
_description.text                       
;
    The full title of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         title
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__publ_section.title_footnote

_definition.id                          '_publ_section.title_footnote'
loop_
  _alias.definition_id
         '_publ_section.title_footnote'          
         '_publ_section_title_footnote'          
         '_publ.section_title_footnote' 
_definition.update                      2012-11-29
_description.text                       
;
     Footnote (if any) to the title of the submitted paper.
;
_name.category_id                       publ_section
_name.object_id                         title_footnote
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_STRUCTURE

_definition.id                          STRUCTURE
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-20
_description.text                       
;
    The DICTIONARY group encompassing the CORE STRUCTURE data items defined
    and used with in the Crystallographic Information Framework (CIF).
;
_name.category_id                       CIF_CORE
_name.object_id                         STRUCTURE

save_


save_ATOM

_definition.id                          ATOM
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-20
_description.text                       
;
     The CATEGORY of data items used to describe atomic information
     used in crystallographic structure studies.
;
_name.category_id                       STRUCTURE
_name.object_id                         ATOM

save_


save_ATOM_SITE

_definition.id                          ATOM_SITE
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to describe atom site information
     used in crystallographic structure studies.
;
_name.category_id                       ATOM
_name.object_id                         ATOM_SITE
_category.key_id                        '_atom_site.key'
_category.key_list ['_atom_site.label']

save_


save__atom_site.adp_type

_definition.id                          '_atom_site.adp_type'
loop_
  _alias.definition_id
         '_atom_site.adp_type'         
         '_atom_site_adp_type'         
         '_atom_site_thermal_displace_type'      
         '_atom_site.thermal_displace_type' 
_definition.update                      2012-11-20
_description.text                       
;
     Code for type of atomic displacement parameters used for the site.
;
_name.category_id                       atom_site
_name.object_id                         adp_type
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         Uani      'anisotropic Uij'   
         Uiso      'isotropic U'       
         Uovl      'overall U'         
         Umpe      'multipole expansion U'       
         Bani      'anisotropic Bij'   
         Biso      'isotropic B'       
         Bovl      'overall B' 
_enumeration.default                    Uiso

save_


save__atom_site.attached_hydrogens

_definition.id                          '_atom_site.attached_hydrogens'
loop_
  _alias.definition_id
         '_atom_site.attached_hydrogens'         
         '_atom_site_attached_hydrogens' 
_definition.update                      2012-11-20
_description.text                       
;
     Number of hydrogen atoms attached to the atom at this site
     excluding any H atoms for which coordinates (measured or calculated)
     are given.
;
_name.category_id                       atom_site
_name.object_id                         attached_hydrogens
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:8
_enumeration.default                    0
loop_
  _description_example.case
  _description_example.detail
         2         'water oxygen'      
         1         'hydroxyl oxygen'   
         4         'ammonium nitrogen' 

save_


save__atom_site.B_equiv_geom_mean

_definition.id                          '_atom_site.B_equiv_geom_mean'
loop_
  _alias.definition_id
         '_atom_site.B_equiv_geom_mean'          
         '_atom_site_B_equiv_geom_mean' 
_definition.update                      2012-11-20
_description.text                       
;
     Equivalent isotropic atomic displacement parameter, B(equiv),
     in angstroms squared, calculated as the geometric mean of
     the anisotropic atomic displacement parameters.
 
                 B(equiv) = (B~i~ B~j~ B~k~)^1/3^
 
     B~n~  = the principal components of the orthogonalised B^ij^
 
     The IUCr Commission on Nomenclature recommends against the use
     of B for reporting atomic displacement parameters. U, being
     directly proportional to B, is preferred.
;
_name.category_id                       atom_site
_name.object_id                         B_equiv_geom_mean
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_squared

save_


save__atom_site.B_equiv_geom_mean_su

_definition.id                          '_atom_site.B_equiv_geom_mean_su'
loop_
  _alias.definition_id
         '_atom_site.B_equiv_geom_mean_su'       
         '_atom_site_B_equiv_geom_mean_su'       
         '_atom_site.B_equiv_geom_mean_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty value for the
     Equivalent isotropic atomic displacement parameter, B(equiv),
     in angstroms squared, calculated as the geometric mean of
     the anisotropic atomic displacement parameters.
;
_name.category_id                       atom_site
_name.object_id                         B_equiv_geom_mean_su
_name.linked_item_id                    '_atom_site.B_equiv_geom_mean'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_squared

save_


save__atom_site.B_iso_or_equiv

_definition.id                          '_atom_site.B_iso_or_equiv'
loop_
  _alias.definition_id
         '_atom_site.B_iso_or_equiv'   
         '_atom_site_B_iso_or_equiv' 
_definition.update                      2012-11-20
_description.text                       
;
     Isotropic atomic displacement parameter, or equivalent isotropic
     atomic displacement parameter, B(equiv), in angstroms squared,
     calculated from anisotropic temperature factor parameters.
 
         B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)]
 
     a     = the real-space cell lengths
     a*    = the reciprocal-space cell lengths
     B^ij^ = 8 pi^2^ U^ij^
     Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
 
     The IUCr Commission on Nomenclature recommends against the use
     of B for reporting atomic displacement parameters. U, being
     directly proportional to B, is preferred.
;
_name.category_id                       atom_site
_name.object_id                         B_iso_or_equiv
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_squared

save_


save__atom_site.B_iso_or_equiv_su

_definition.id                          '_atom_site.B_iso_or_equiv_su'
loop_
  _alias.definition_id
         '_atom_site.B_iso_or_equiv_su'          
         '_atom_site_B_iso_or_equiv_su'          
         '_atom_site.B_iso_or_equiv_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty value for the
     Isotropic atomic displacement parameter, or equivalent isotropic
     atomic displacement parameter, B(equiv), in angstroms squared,
     calculated from anisotropic temperature factor parameters.
;
_name.category_id                       atom_site
_name.object_id                         B_iso_or_equiv_su
_name.linked_item_id                    '_atom_site.B_iso_or_equiv'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_squared

save_


save__atom_site.calc_attached_atom

_definition.id                          '_atom_site.calc_attached_atom'
loop_
  _alias.definition_id
         '_atom_site.calc_attached_atom'         
         '_atom_site_calc_attached_atom' 
_definition.update                      2012-11-20
_description.text                       
;
     The _atom_site.label of the atom site to which the 'geometry-
     calculated' atom site is attached.
;
_name.category_id                       atom_site
_name.object_id                         calc_attached_atom
_name.linked_item_id                    '_atom_site.label'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code

save_


save__atom_site.calc_flag

_definition.id                          '_atom_site.calc_flag'
loop_
  _alias.definition_id
         '_atom_site.calc_flag'        
         '_atom_site_calc_flag' 
_definition.update                      2012-11-20
_description.text                       
;
     A standard code to signal if the site coordinates have been
     determined from the intensities or calculated from the geometry
     of surrounding sites, or have been assigned dummy coordinates.
;
_name.category_id                       atom_site
_name.object_id                         calc_flag
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         d         'determined from diffraction measurements'        
         calc      'calculated from molecular geometry'    
         c         'abbreviation for "calc"'     
         dum       'dummy site with meaningless coordinates' 
_enumeration.default                    d

save_


save__atom_site.Cartn_x

_definition.id                          '_atom_site.Cartn_x'
loop_
  _alias.definition_id
         '_atom_site.Cartn_x'          
         '_atom_site_Cartn_x' 
_name.category_id                       atom_site
_name.object_id                         Cartn_x
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     The atom site coordinates in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description.
;
_enumeration.range                      -1000.:1000.
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             angstroms

save_


save__atom_site.Cartn_x_su

_definition.id                          '_atom_site.Cartn_x_su'
loop_
  _alias.definition_id
         '_atom_site.Cartn_x_su'       
         '_atom_site_Cartn_x_su'       
         '_atom_site.Cartn_x_esd' 
_name.category_id                       atom_site
_name.object_id                         Cartn_x_su
_name.linked_item_id                    '_atom_site.Cartn_x'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty values of the atom site coordinates 
     in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description.
;
_enumeration.range                      -1000.:1000.
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstroms

save_


save__atom_site.Cartn_xyz

_definition.id                          '_atom_site.Cartn_xyz'
loop_
  _alias.definition_id
         '_atom_site.Cartn_xyz' 
_definition.update                      2012-11-20
_description.text                       
;
     Vector of Cartesian (orthogonal angstrom) atom site coordinates.
;
_name.category_id                       atom_site
_name.object_id                         Cartn_xyz
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    With a  as  atom_site
 
    _atom_site.Cartn_xyz =   [a.Cartn_x, a.Cartn_y, a.Cartn_z]
; 

save_


save__atom_site.Cartn_y

_definition.id                          '_atom_site.Cartn_y'
loop_
  _alias.definition_id
         '_atom_site.Cartn_y'          
         '_atom_site_Cartn_y' 
_name.category_id                       atom_site
_name.object_id                         Cartn_y
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     The atom site coordinates in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description.
;
_enumeration.range                      -1000.:1000.
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             angstroms

save_


save__atom_site.Cartn_y_su

_definition.id                          '_atom_site.Cartn_y_su'
loop_
  _alias.definition_id
         '_atom_site.Cartn_y_su'       
         '_atom_site_Cartn_y_su'       
         '_atom_site.Cartn_y_esd' 
_name.category_id                       atom_site
_name.object_id                         Cartn_y_su
_name.linked_item_id                    '_atom_site.Cartn_y'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty values of the atom site coordinates 
     in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description.
;
_enumeration.range                      -1000.:1000.
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstroms

save_


save__atom_site.Cartn_z

_definition.id                          '_atom_site.Cartn_z'
loop_
  _alias.definition_id
         '_atom_site.Cartn_z'          
         '_atom_site_Cartn_z' 
_name.category_id                       atom_site
_name.object_id                         Cartn_z
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     The atom site coordinates in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description.
;
_enumeration.range                      -1000.:1000.
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             angstroms

save_


save__atom_site.Cartn_z_su

_definition.id                          '_atom_site.Cartn_z_su'
loop_
  _alias.definition_id
         '_atom_site.Cartn_z_su'       
         '_atom_site_Cartn_z_su'       
         '_atom_site.Cartn_z_esd' 
_name.category_id                       atom_site
_name.object_id                         Cartn_z_su
_name.linked_item_id                    '_atom_site.Cartn_z'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty values of the atom site coordinates 
     in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description.
;
_enumeration.range                      -1000.:1000.
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstroms

save_


save__atom_site.chemical_conn_number

_definition.id                          '_atom_site.chemical_conn_number'
loop_
  _alias.definition_id
         '_atom_site.chemical_conn_number'       
         '_atom_site_chemical_conn_number' 
_definition.update                      2012-11-20
_description.text                       
;
     This number links an atom site to the chemical connectivity list.
     It must match a number specified by _chemical_conn_atom.number.
;
_name.category_id                       atom_site
_name.object_id                         chemical_conn_number
_name.linked_item_id                    '_chemical_conn_atom.number'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:

save_


save__atom_site.constraints

_definition.id                          '_atom_site.constraints'
loop_
  _alias.definition_id
         '_atom_site.constraints'      
         '_atom_site_constraints' 
_definition.update                      2012-11-20
_description.text                       
;
     A description of the constraints applied to parameters at this
     site during refinement. See also _atom_site.refinement_flags
     and _refine_ls.number_constraints.
;
_name.category_id                       atom_site
_name.object_id                         constraints
_type.purpose                           Encode
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         pop=1.0-pop(Zn3) 

save_


save__atom_site.description

_definition.id                          '_atom_site.description'
loop_
  _alias.definition_id
         '_atom_site.description'      
         '_atom_site_description'      
         '_atom_site.details' 
_definition.update                      2012-11-20
_description.text                       
;
     A description of special aspects of this site. See also
     _atom_site.refinement_flags.
;
_name.category_id                       atom_site
_name.object_id                         description
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Ag/Si disordered' 

save_


save__atom_site.disorder_assembly

_definition.id                          '_atom_site.disorder_assembly'
loop_
  _alias.definition_id
         '_atom_site.disorder_assembly'          
         '_atom_site_disorder_assembly' 
_definition.update                      2012-11-20
_description.text                       
;
     A code which identifies a cluster of atoms that show long range
     positional disorder but are locally ordered. Within each such
     cluster of atoms, _atom_site.disorder_group is used to identify
     the sites that are simultaneously occupied. This field is only
     needed if there is more than one cluster of disordered atoms
     showing independent local order.
;
_name.category_id                       atom_site
_name.object_id                         disorder_assembly
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
  _description_example.detail
         A         'disordered methyl assembly with groups 1 and 2'  
         B         'disordered sites related by a mirror'  
         S         'disordered sites independent of symmetry' 

save_


save__atom_site.disorder_group

_definition.id                          '_atom_site.disorder_group'
loop_
  _alias.definition_id
         '_atom_site.disorder_group'   
         '_atom_site_disorder_group' 
_definition.update                      2012-11-20
_description.text                       
;
     A code that identifies a group of positionally disordered atom
     sites that are locally simultaneously occupied. Atoms that are
     positionally disordered over two or more sites (e.g. the H
     atoms of a methyl group that exists in two orientations) can
     be assigned to two or more groups. Sites belonging to the same
     group are simultaneously occupied, but those belonging to
     different groups are not. A minus prefix (e.g. "-1") is used to
     indicate sites disordered about a special position.
;
_name.category_id                       atom_site
_name.object_id                         disorder_group
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
  _description_example.detail
         1         'unique disordered site in group 1'     
         2         'unique disordered site in group 2'     
         -1        'symmetry-independent disordered site' 

save_


save__atom_site.fract_x

_definition.id                          '_atom_site.fract_x'
loop_
  _alias.definition_id
         '_atom_site.fract_x'          
         '_atom_site_fract_x' 
_name.category_id                       atom_site
_name.object_id                         fract_x
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Atom site coordinates as fractions of the cell length values.
;
_enumeration.range                      -1.:1.
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__atom_site.fract_x_su

_definition.id                          '_atom_site.fract_x_su'
loop_
  _alias.definition_id
         '_atom_site.fract_x_su'       
         '_atom_site_fract_x_su'       
         '_atom_site.fract_x_esd' 
_name.category_id                       atom_site
_name.object_id                         fract_x_su
_name.linked_item_id                    '_atom_site.fract_x'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty value of the atom site coordinates 
     as fractions of the cell length values.
;
_enumeration.range                      -1.:1.
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             none

save_


save__atom_site.fract_xyz

_definition.id                          '_atom_site.fract_xyz'
loop_
  _alias.definition_id
         '_atom_site.fract_xyz' 
_definition.update                      2012-11-20
_description.text                       
;
     Vector of atom site coordinates projected onto the crystal unit
     cell as fractions of the cell lengths.
;
_name.category_id                       atom_site
_name.object_id                         fract_xyz
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a  as  atom_site
 
     _atom_site.fract_xyz =  [a.fract_x, a.fract_y, a.fract_z]
; 

save_


save__atom_site.fract_y

_definition.id                          '_atom_site.fract_y'
loop_
  _alias.definition_id
         '_atom_site.fract_y'          
         '_atom_site_fract_y' 
_name.category_id                       atom_site
_name.object_id                         fract_y
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Atom site coordinates as fractions of the cell length values.
;
_enumeration.range                      -1.:1.
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__atom_site.fract_y_su

_definition.id                          '_atom_site.fract_y_su'
loop_
  _alias.definition_id
         '_atom_site.fract_y_su'       
         '_atom_site_fract_y_su'       
         '_atom_site.fract_y_esd' 
_name.category_id                       atom_site
_name.object_id                         fract_y_su
_name.linked_item_id                    '_atom_site.fract_y'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty value of the atom site coordinates 
     as fractions of the cell length values.
;
_enumeration.range                      -1.:1.
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             none

save_


save__atom_site.fract_z

_definition.id                          '_atom_site.fract_z'
loop_
  _alias.definition_id
         '_atom_site.fract_z'          
         '_atom_site_fract_z' 
_name.category_id                       atom_site
_name.object_id                         fract_z
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Atom site coordinates as fractions of the cell length values.
;
_enumeration.range                      -1.:1.
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-05-07
_units.code                             none

save_


save__atom_site.fract_z_su

_definition.id                          '_atom_site.fract_z_su'
loop_
  _alias.definition_id
         '_atom_site.fract_z_su'       
         '_atom_site_fract_z_su'       
         '_atom_site.fract_z_esd' 
_name.category_id                       atom_site
_name.object_id                         fract_z_su
_name.linked_item_id                    '_atom_site.fract_z'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     Standard uncertainty value of the atom site coordinates 
     as fractions of the cell length values.
;
_enumeration.range                      -1.:1.
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             none

save_


save__atom_site.key

_definition.id                          '_atom_site.key'
loop_
  _alias.definition_id
         '_atom_site.key' 
_definition.update                      2012-11-20
_description.text                       
;
     Value is a unique key to a set of ATOM_SITE items
     in a looped list.
;
_name.category_id                       atom_site
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _atom_site.key = _atom_site.label' 

save_


save__atom_site.label

_definition.id                          '_atom_site.label'
loop_
  _alias.definition_id
         '_atom_site.label'  
         '_atom_site_label'  
         '_atom_site.id' 
_name.category_id                       atom_site
_name.object_id                         label
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell. It is made up of
     components, _atom_site.label_component_0 to *_6, which may be
     specified as separate data items. Component 0 usually matches one
     of the specified _atom_type.symbol codes. This is not mandatory
     if an _atom_site.type_symbol item is included in the atom site
     list. The _atom_site.type_symbol always takes precedence over
     an _atom_site.label in the identification of the atom type. The
     label components 1 to 6 are optional, and normally only
     components 0 and 1 are used. Note that components 0 and 1 are
     concatenated, while all other components, if specified, are
     separated by an underline character. Underline separators are
     only used if higher-order components exist. If an intermediate
     component is not used it may be omitted provided the underline
     separators are inserted. For example the label 'C233__ggg' is
     acceptable and represents the components C, 233, '', and ggg.
     Each label may have a different number of components.
;
_type.source                            Assigned
_name.linked_item_id                    '_atom_site.label'
_type.container                         Single
_definition.update                      2012-10-16
loop_
  _description_example.case
         C12       
         Ca3g28    
         Fe3+17    
         H*251     
         C_a_phe_83_a_0      
         Zn_Zn_301_A_0 

save_


save__atom_site.label_component_0

_definition.id                          '_atom_site.label_component_0'
loop_
  _alias.definition_id
         '_atom_site.label_component_0'          
         '_atom_site_label_component_0' 
_name.category_id                       atom_site
_name.object_id                         label_component_0
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     Component_0 is normally a code which matches identically with
     one of the _atom_type.symbol codes. If this is the case then the
     rules governing the _atom_type.symbol code apply. If, however,
     the data item _atom_site.type_symbol is also specified in the
     atom site list, component 0 need not match this symbol or adhere
     to any of the _atom_type.symbol rules.
     Component_1 is referred to as the "atom number". When component 0
     is the atom type code, it is used to number the sites with the
     same atom type. This component code must start with at least one
     digit which is not followed by a + or - sign (to distinguish it
     from the component 0 rules).
     Components_2 to 6 contain the identifier, residue, sequence,
     asymmetry identifier and alternate codes, respectively. These
     codes may be composed of any characters except an underline.
;
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-05-07

save_


save__atom_site.label_component_1

_definition.id                          '_atom_site.label_component_1'
loop_
  _alias.definition_id
         '_atom_site.label_component_1'          
         '_atom_site_label_component_1' 
_name.category_id                       atom_site
_name.object_id                         label_component_1
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     See label_component_0 description.
;
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-05-07

save_


save__atom_site.label_component_2

_definition.id                          '_atom_site.label_component_2'
loop_
  _alias.definition_id
         '_atom_site.label_component_2'          
         '_atom_site_label_component_2' 
_name.category_id                       atom_site
_name.object_id                         label_component_2
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     See label_component_0 description.
;
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-05-07

save_


save__atom_site.label_component_3

_definition.id                          '_atom_site.label_component_3'
loop_
  _alias.definition_id
         '_atom_site.label_component_3'          
         '_atom_site_label_component_3' 
_name.category_id                       atom_site
_name.object_id                         label_component_3
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     See label_component_0 description.
;
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-05-07

save_


save__atom_site.label_component_4

_definition.id                          '_atom_site.label_component_4'
loop_
  _alias.definition_id
         '_atom_site.label_component_4'          
         '_atom_site_label_component_4' 
_name.category_id                       atom_site
_name.object_id                         label_component_4
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     See label_component_0 description.
;
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-05-07

save_


save__atom_site.label_component_5

_definition.id                          '_atom_site.label_component_5'
loop_
  _alias.definition_id
         '_atom_site.label_component_5'          
         '_atom_site_label_component_5' 
_name.category_id                       atom_site
_name.object_id                         label_component_5
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     See label_component_0 description.
;
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-05-07

save_


save__atom_site.label_component_6

_definition.id                          '_atom_site.label_component_6'
loop_
  _alias.definition_id
         '_atom_site.label_component_6'          
         '_atom_site_label_component_6' 
_name.category_id                       atom_site
_name.object_id                         label_component_6
_type.contents                          Code
_type.purpose                           Encode
_description.text                       
;
     See label_component_0 description.
;
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-05-07

save_


save__atom_site.occupancy

_definition.id                          '_atom_site.occupancy'
loop_
  _alias.definition_id
         '_atom_site.occupancy'        
         '_atom_site_occupancy' 
_definition.update                      2012-11-20
_description.text                       
;
     The fraction of the atom type present at this site.
     The sum of the occupancies of all the atom types at this site
     may not significantly exceed 1.0 unless it is a dummy site. The
     value must lie in the 99.97% Gaussian confidence interval
     -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus
     correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).
;
_name.category_id                       atom_site
_name.object_id                         occupancy
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_enumeration.default                    1.0
_units.code                             none

save_


save__atom_site.occupancy_su

_definition.id                          '_atom_site.occupancy_su'
loop_
  _alias.definition_id
         '_atom_site.occupancy_su'     
         '_atom_site_occupancy_su'     
         '_atom_site.occupancy_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty value for the
     The fraction of the atom type present at this site.
;
_name.category_id                       atom_site
_name.object_id                         occupancy_su
_name.linked_item_id                    '_atom_site.occupancy'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_enumeration.default                    0.0
_units.code                             none

save_


save__atom_site.refinement_flags

_definition.id                          '_atom_site.refinement_flags'
loop_
  _alias.definition_id
         '_atom_site.refinement_flags'           
         '_atom_site_refinement_flags' 
_definition.update                      2013-03-08
_description.text                       
;
     A concatenated series of single-letter codes which indicate the
     refinement restraints or constraints applied to this site.
;
_name.category_id                       atom_site
_name.object_id                         refinement_flags
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         S         'special position constraint on site'   
         G         'rigid group refinement of site'        
         R         'riding-atom site attached to non-riding atom'    
         D         'distance or angle restraint on site'   
         T         'thermal displacement constraints'      
         U         'Uiso or Uij restraint (rigid bond)'    
         P         'partial occupancy constraint'          
         .         'no refinement constraints' 
_enumeration.default                    .

save_


save__atom_site.refinement_flags_adp

_definition.id                          '_atom_site.refinement_flags_adp'
loop_
  _alias.definition_id
         '_atom_site.refinement_flags_adp'       
         '_atom_site_refinement_flags_adp' 
_definition.update                      2012-11-20
_description.text                       
;
     A code which indicates the refinement restraints or constraints
     applied to the atomic displacement parameters of this site.
;
_name.category_id                       atom_site
_name.object_id                         refinement_flags_adp
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         .         'no constraints on atomic displacement parameters'          
         T         'special-position constraints on atomic displacement parameters'     
         U         'Uiso or Uij restraint (rigid bond)'    
         TU        'both constraints applied' 
_enumeration.default                    .

save_


save__atom_site.refinement_flags_occupancy

_definition.id                          '_atom_site.refinement_flags_occupancy'
loop_
  _alias.definition_id
         '_atom_site.refinement_flags_occupancy'           
         '_atom_site_refinement_flags_occupancy' 
_definition.update                      2012-11-20
_description.text                       
;
     A code which indicates the refinement restraints or constraints
     applied to the occupancy of this site.
;
_name.category_id                       atom_site
_name.object_id                         refinement_flags_occupancy
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         .         'no constraints on atomic displacement parameters'          
         T         'special-position constraints on atomic displacement parameters'     
         U         'Uiso or Uij restraint (rigid bond)'    
         TU        'both constraints applied' 
_enumeration.default                    .

save_


save__atom_site.refinement_flags_posn

_definition.id                          '_atom_site.refinement_flags_posn'
loop_
  _alias.definition_id
         '_atom_site.refinement_flags_posn'      
         '_atom_site_refinement_flags_posn' 
_definition.update                      2012-11-20
_description.text                       
;
     A code which indicates the refinement restraints or constraints
     applied to the positional coordinates of this site.
;
_name.category_id                       atom_site
_name.object_id                         refinement_flags_posn
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         .         'no constraints on positional coordinates'        
         D         'distance or angle restraint on positional coordinates'     
         G         'rigid-group refinement of positional coordinates'          
         R         'riding-atom site attached to non-riding atom'    
         S         'special-position constraint on positional coordinates'     
         DG        'combination of the above constraints'  
         DR        'combination of the above constraints'  
         DS        'combination of the above constraints'  
         GR        'combination of the above constraints'  
         GS        'combination of the above constraints'  
         RS        'combination of the above constraints'  
         DGR       'combination of the above constraints'  
         DGS       'combination of the above constraints'  
         DRS       'combination of the above constraints'  
         GRS       'combination of the above constraints'  
         DGRS      'combination of the above constraints' 
_enumeration.default                    .

save_


save__atom_site.restraints

_definition.id                          '_atom_site.restraints'
loop_
  _alias.definition_id
         '_atom_site.restraints'       
         '_atom_site_restraints' 
_definition.update                      2012-11-20
_description.text                       
;
     A description of restraints applied to specific parameters at
     this site during refinement. See also _atom_site.refinement_flags
     and _refine_ls.number_restraints.
;
_name.category_id                       atom_site
_name.object_id                         restraints
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'restrained to planar ring' 

save_


save__atom_site.site_symmetry_multiplicity

_definition.id                          '_atom_site.site_symmetry_multiplicity'
loop_
  _alias.definition_id
         '_atom_site.site_symmetry_multiplicity'           
         '_atom_site_site_symmetry_multiplicity'           
         '_atom_site_symmetry_multiplicity'      
         '_atom_site.symmetry_multiplicity' 
_definition.update                      2013-04-28
_description.text                       
;
     The number of different sites that are generated by the
     application of the space-group symmetry to the coordinates
     given for this site. It is equal to the multiplicity given
     for this Wyckoff site in International Tables for Cryst.
     Vol. A (2002). It is equal to the multiplicity of the general
     position divided by the order of the site symmetry given in
     _atom_site.site_symmetry_order.
;
_name.category_id                       atom_site
_name.object_id                         site_symmetry_multiplicity
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:192
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  a  as  atom_site
 
        mul  =   0
        xyz  =   a.fract_xyz
 
          Loop  s  as  symmetry_equiv  {
 
             sxyz  =   s.R * xyz + s.T
             diff  =   Mod( 99.5 + xyz - sxyz, 1.0) - 0.5
 
             If ( Norm ( diff ) < 0.1 ) mul +=  1
       }
    _atom_site.site_symmetry_multiplicity =  _symmetry.multiplicity / mul
; 

save_


save__atom_site.site_symmetry_order

_definition.id                          '_atom_site.site_symmetry_order'
loop_
  _alias.definition_id
         '_atom_site.site_symmetry_order'        
         '_atom_site_site_symmetry_order' 
_definition.update                      2012-11-20
_description.text                       
;
    The number of times application of the crystallographic symmetry
    to the coordinates for this site generates the same coordinates.
    That is:
            multiplicity of the general position
            ------------------------------------
            _atom_site.site_symmetry_multiplicity
;
_name.category_id                       atom_site
_name.object_id                         site_symmetry_order
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Index
_enumeration.range                      1:48

save_


save__atom_site.tensor_beta

_definition.id                          '_atom_site.tensor_beta'
loop_
  _alias.definition_id
         '_atom_site.tensor_beta' 
_definition.update                      2013-04-28
_description.text                       
;
     The symmetric anisotropic atomic displacement tensor beta[I,J]
     appears in a structure factor expression as:
 
     t = exp -[ beta11 h h + ............ 2 beta23 k l ]
 
     It is related to the adp matrices U(IJ) and B(IJ) as follows:
 
     t = exp -2pi**2 ( U11    h h a* a* + ...... 2 U23    k l b* c* )
     t = exp - 0.25  ( B11    h h a* a* + ...... 2 B23    k l b* c* )
;
_name.category_id                       atom_site
_name.object_id                         tensor_beta
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With  a  as  atom_site
 
     label = a.label
 
     If      (a.adp_type == 'uani')  {
         Loop b as atom_site_aniso     {
           If(label == b.label)           {
 
               UIJ = b.matrix_U
               Break
     } } }
 
     Else If (a.adp_type == 'bani')  {
         Loop b as atom_site_aniso     {
           If(label == b.label)           {
 
              UIJ = b.matrix_B / (8 * Pi**2)
              Break
     } } }
 
     Else                                    {
         If (a.adp_type == 'uiso')  U  =  a.U_iso_or_equiv
         Else                       U  =  a.B_iso_or_equiv / (8 * Pi**2)
 
             UIJ = U * _cell_reciprocal.convert_Uiso_to_Uij
     }
 
              CUB = _cell_reciprocal.convert_Uij_to_betaij
 
        _atom_site.tensor_beta =  CUB * UIJ * CUB
; 

save_


save__atom_site.type_symbol

_definition.id                          '_atom_site.type_symbol'
loop_
  _alias.definition_id
         '_atom_site.type_symbol'      
         '_atom_site_type_symbol' 
_definition.update                      2012-11-20
_description.text                       
;
     A code to identify the atom specie(s) occupying this site.
     This code must match a corresponding _atom_type.symbol. The
     specification of this code is optional if component_0 of the
     _atom_site.label is used for this purpose. See _atom_type.symbol.
;
_name.category_id                       atom_site
_name.object_id                         type_symbol
_name.linked_item_id                    '_atom_type.symbol'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         Cu        
         Cu2+      
         S         
         O1- 
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
          _atom_site.type_symbol  =   AtomType ( _atom_site.label )
; 

save_


save__atom_site.U_equiv_geom_mean

_definition.id                          '_atom_site.U_equiv_geom_mean'
loop_
  _alias.definition_id
         '_atom_site.U_equiv_geom_mean'          
         '_atom_site_U_equiv_geom_mean' 
_definition.update                      2012-11-20
_description.text                       
;
     Equivalent isotropic atomic displacement parameter, U(equiv),
     in angstroms squared, calculated as the geometric mean of
     the anisotropic atomic displacement parameters.
 
                U(equiv) = (U~i~ U~j~ U~k~)^1/3^
 
     U~n~ = the principal components of the orthogonalised U^ij^
;
_name.category_id                       atom_site
_name.object_id                         U_equiv_geom_mean
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_squared

save_


save__atom_site.U_equiv_geom_mean_su

_definition.id                          '_atom_site.U_equiv_geom_mean_su'
loop_
  _alias.definition_id
         '_atom_site.U_equiv_geom_mean_su'       
         '_atom_site_U_equiv_geom_mean_su'       
         '_atom_site.U_equiv_geom_mean_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard uncertainty values (esds) of the U(equiv).
;
_name.category_id                       atom_site
_name.object_id                         U_equiv_geom_mean_su
_name.linked_item_id                    '_atom_site.U_equiv_geom_mean'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_squared

save_


save__atom_site.U_iso_or_equiv

_definition.id                          '_atom_site.U_iso_or_equiv'
loop_
  _alias.definition_id
         '_atom_site.U_iso_or_equiv'   
         '_atom_site_U_iso_or_equiv' 
_definition.update                      2012-11-20
_description.text                       
;
     Isotropic atomic displacement parameter, or equivalent isotropic
     atomic  displacement parameter, U(equiv), in angstroms squared,
     calculated from anisotropic atomic displacement  parameters.
 
        U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)]
 
     a  = the real-space cell lengths
     a* = the reciprocal-space cell lengths
     Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
;
_name.category_id                       atom_site
_name.object_id                         U_iso_or_equiv
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_squared

save_


save__atom_site.U_iso_or_equiv_su

_definition.id                          '_atom_site.U_iso_or_equiv_su'
loop_
  _alias.definition_id
         '_atom_site.U_iso_or_equiv_su'          
         '_atom_site_U_iso_or_equiv_su'          
         '_atom_site.U_iso_or_equiv_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard uncertainty values (esds) of the U(iso) or U(equiv).
;
_name.category_id                       atom_site
_name.object_id                         U_iso_or_equiv_su
_name.linked_item_id                    '_atom_site.U_iso_or_equiv'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstrom_squared

save_


save__atom_site.Wyckoff_symbol

_definition.id                          '_atom_site.Wyckoff_symbol'
loop_
  _alias.definition_id
         '_atom_site.Wyckoff_symbol'   
         '_atom_site_Wyckoff_symbol' 
_definition.update                      2012-11-20
_description.text                       
;
     The Wyckoff symbol (letter) as listed in the space-group section
     of International Tables for Crystallography, Vol. A (1987).
;
_name.category_id                       atom_site
_name.object_id                         Wyckoff_symbol
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save_ATOM_SITE_ANISO

_definition.id                          ATOM_SITE_ANISO
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to describe the anisotropic
     thermal parameters of the atomic sites in a crystal structure.
;
_name.category_id                       ATOM_SITE
_name.object_id                         ATOM_SITE_ANISO
_category.key_id                        '_atom_site_aniso.key'
_category.key_list ['_atom_site_aniso.label']

save_


save__atom_site_aniso.B_11

_definition.id                          '_atom_site_aniso.B_11'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_11'       
         '_atom_site_aniso_B_11'       
         '_atom_site.aniso_B[1][1]'    
         '_atom_site_anisotrop.B[1][1]' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_11
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement components
     in angstroms squared which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths
     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of B for reporting atomic displacement parameters. U, being
     directly proportional to B, is preferred.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_11_su

_definition.id                          '_atom_site_aniso.B_11_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_11_su'    
         '_atom_site_aniso_B_11_su'    
         '_atom_site.aniso_B[1][1]_esd'          
         '_atom_site_anisotrop.B[1][1]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_11_su
_name.linked_item_id                    '_atom_site_aniso.B_11'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Bij anisotropic atomic displacement components (see 
     _aniso_BIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Bij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_12

_definition.id                          '_atom_site_aniso.B_12'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_12'       
         '_atom_site_aniso_B_12'       
         '_atom_site.aniso_B[1][2]'    
         '_atom_site_anisotrop.B[1][2]' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_12
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement components
     in angstroms squared which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths
     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of B for reporting atomic displacement parameters. U, being
     directly proportional to B, is preferred.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_12_su

_definition.id                          '_atom_site_aniso.B_12_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_12_su'    
         '_atom_site_aniso_B_12_su'    
         '_atom_site.aniso_B[1][2]_esd'          
         '_atom_site_anisotrop.B[1][2]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_12_su
_name.linked_item_id                    '_atom_site_aniso.B_12'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Bij anisotropic atomic displacement components (see 
     _aniso_BIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Bij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_13

_definition.id                          '_atom_site_aniso.B_13'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_13'       
         '_atom_site_aniso_B_13'       
         '_atom_site.aniso_B[1][3]'    
         '_atom_site_anisotrop.B[1][3]' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_13
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement components
     in angstroms squared which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths
     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of B for reporting atomic displacement parameters. U, being
     directly proportional to B, is preferred.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_13_su

_definition.id                          '_atom_site_aniso.B_13_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_13_su'    
         '_atom_site_aniso_B_13_su'    
         '_atom_site.aniso_B[1][3]_esd'          
         '_atom_site_anisotrop.B[1][3]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_13_su
_name.linked_item_id                    '_atom_site_aniso.B_13'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Bij anisotropic atomic displacement components (see 
     _aniso_BIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Bij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_22

_definition.id                          '_atom_site_aniso.B_22'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_22'       
         '_atom_site_aniso_B_22'       
         '_atom_site.aniso_B[2][2]'    
         '_atom_site_anisotrop.B[2][2]' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_22
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement components
     in angstroms squared which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths
     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of B for reporting atomic displacement parameters. U, being
     directly proportional to B, is preferred.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_22_su

_definition.id                          '_atom_site_aniso.B_22_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_22_su'    
         '_atom_site_aniso_B_22_su'    
         '_atom_site.aniso_B[2][2]_esd'          
         '_atom_site_anisotrop.B[2][2]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_22_su
_name.linked_item_id                    '_atom_site_aniso.B_22'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Bij anisotropic atomic displacement components (see 
     _aniso_BIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Bij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_23

_definition.id                          '_atom_site_aniso.B_23'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_23'       
         '_atom_site_aniso_B_23'       
         '_atom_site.aniso_B[2][3]'    
         '_atom_site_anisotrop.B[2][3]' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_23
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement components
     in angstroms squared which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths
     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of B for reporting atomic displacement parameters. U, being
     directly proportional to B, is preferred.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_23_su

_definition.id                          '_atom_site_aniso.B_23_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_23_su'    
         '_atom_site_aniso_B_23_su'    
         '_atom_site.aniso_B[2][3]_esd'          
         '_atom_site_anisotrop.B[2][3]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_23_su
_name.linked_item_id                    '_atom_site_aniso.B_23'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Bij anisotropic atomic displacement components (see 
     _aniso_BIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Bij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_33

_definition.id                          '_atom_site_aniso.B_33'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_33'       
         '_atom_site_aniso_B_33'       
         '_atom_site.aniso_B[3][3]'    
         '_atom_site_anisotrop.B[3][3]' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_33
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement components
     in angstroms squared which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths
     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of B for reporting atomic displacement parameters. U, being
     directly proportional to B, is preferred.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.B_33_su

_definition.id                          '_atom_site_aniso.B_33_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.B_33_su'    
         '_atom_site_aniso_B_33_su'    
         '_atom_site.aniso_B[3][3]_esd'          
         '_atom_site_anisotrop.B[3][3]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         B_33_su
_name.linked_item_id                    '_atom_site_aniso.B_33'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Bij anisotropic atomic displacement components (see 
     _aniso_BIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Bij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.key

_definition.id                          '_atom_site_aniso.key'
loop_
  _alias.definition_id
         '_atom_site_aniso.key' 
_definition.update                      2012-11-20
_description.text                       
;
     Value is a unique key to a set of ATOM_SITE_ANISO items
     in a looped list.
;
_name.category_id                       atom_site_aniso
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _atom_site_aniso.key = _atom_site_aniso.label'

save_


save__atom_site_aniso.label

_definition.id                          '_atom_site_aniso.label'
loop_
  _alias.definition_id
         '_atom_site_aniso.label'      
         '_atom_site_aniso_label'      
         '_atom_site_anisotrop.id' 
_definition.update                      2013-01-23
_description.text                       
;
     Anisotropic atomic displacement parameters are usually looped in
     a separate list. If this is the case, this code must match the
     _atom_site_label of the associated atom in the atom coordinate
     list and conform with the same rules described in _atom_site.label.
;
_name.category_id                       atom_site_aniso
_name.object_id                         label
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__atom_site_aniso.matrix_B

_definition.id                          '_atom_site_aniso.matrix_B'
loop_
  _alias.definition_id
         '_atom_site_aniso.matrix_B' 
_definition.update                      2012-11-20
_description.text                       
;
     The symmetric anisotropic atomic displacement matrix B.
;
_name.category_id                       atom_site_aniso
_name.object_id                         matrix_B
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a as atom_site_aniso
 
      a.matrix_B =  [[ a.B_11, a.B_12, a.B_13 ],
                     [ a.B_12, a.B_22, a.B_23 ],
                     [ a.B_13, a.B_23, a.B_33 ]]
; 

save_


save__atom_site_aniso.matrix_U

_definition.id                          '_atom_site_aniso.matrix_U'
loop_
  _alias.definition_id
         '_atom_site_aniso.matrix_U' 
_definition.update                      2012-11-20
_description.text                       
;
     The symmetric anisotropic atomic displacement matrix U.
;
_name.category_id                       atom_site_aniso
_name.object_id                         matrix_U
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a as atom_site_aniso
 
        a.matrix_U =  [[ a.U_11, a.U_12, a.U_13 ],
                       [ a.U_12, a.U_22, a.U_23 ],
                       [ a.U_13, a.U_23, a.U_33 ]]
; 

save_


save__atom_site_aniso.ratio

_definition.id                          '_atom_site_aniso.ratio'
loop_
  _alias.definition_id
         '_atom_site_aniso.ratio'      
         '_atom_site_aniso_ratio'      
         '_atom_site_anisotrop.ratio'  
         '_atom_site.aniso_ratio' 
_definition.update                      2012-11-20
_description.text                       
;
     Ratio of the maximum to minimum eigenvalues of the atomic
     displacement (thermal) ellipsoids.
;
_name.category_id                       atom_site_aniso
_name.object_id                         ratio
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      1.0:
_units.code                             none

save_


save__atom_site_aniso.type_symbol

_definition.id                          '_atom_site_aniso.type_symbol'
loop_
  _alias.definition_id
         '_atom_site_aniso.type_symbol'          
         '_atom_site_aniso_type_symbol'          
         '_atom_site_anisotrop.type_symbol' 
_definition.update                      2012-11-20
_description.text                       
;
     This _atom_type.symbol code links the anisotropic atom parameters to
     the atom type data associated with this site and must match one of
     the _atom_type.symbol codes in this list.
;
_name.category_id                       atom_site_aniso
_name.object_id                         type_symbol
_name.linked_item_id                    '_atom_type.symbol'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     _atom_site_aniso.type_symbol  =   AtomType ( _atom_site_aniso.label )
; 

save_


save__atom_site_aniso.U_11

_definition.id                          '_atom_site_aniso.U_11'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_11'       
         '_atom_site_aniso_U_11'       
         '_atom_site.aniso_U[1][1]'    
         '_atom_site_anisotrop.U[1][1]' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_11
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement
     components in angstroms squared which appear in the
     structure factor term:
     
        T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
        
     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_11_su

_definition.id                          '_atom_site_aniso.U_11_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_11_su'    
         '_atom_site_aniso_U_11_su'    
         '_atom_site.aniso_U[1][1]_esd'          
         '_atom_site_anisotrop.U[1][1]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_11_su
_name.linked_item_id                    '_atom_site_aniso.U_11'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Uij anisotropic atomic displacement components (see 
     _aniso_UIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Uij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_12

_definition.id                          '_atom_site_aniso.U_12'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_12'       
         '_atom_site_aniso_U_12'       
         '_atom_site.aniso_U[1][2]'    
         '_atom_site_anisotrop.U[1][2]' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_12
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement
     components in angstroms squared which appear in the
     structure factor term:
     
        T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
        
     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_12_su

_definition.id                          '_atom_site_aniso.U_12_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_12_su'    
         '_atom_site_aniso_U_12_su'    
         '_atom_site.aniso_U[1][2]_esd'          
         '_atom_site_anisotrop.U[1][2]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_12_su
_name.linked_item_id                    '_atom_site_aniso.U_12'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Uij anisotropic atomic displacement components (see 
     _aniso_UIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Uij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_13

_definition.id                          '_atom_site_aniso.U_13'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_13'       
         '_atom_site_aniso_U_13'       
         '_atom_site.aniso_U[1][3]'    
         '_atom_site_anisotrop.U[1][3]' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_13
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement
     components in angstroms squared which appear in the
     structure factor term:
     
        T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
        
     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_13_su

_definition.id                          '_atom_site_aniso.U_13_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_13_su'    
         '_atom_site_aniso_U_13_su'    
         '_atom_site.aniso_U[1][3]_esd'          
         '_atom_site_anisotrop.U[1][3]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_13_su
_name.linked_item_id                    '_atom_site_aniso.U_13'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Uij anisotropic atomic displacement components (see 
     _aniso_UIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Uij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_22

_definition.id                          '_atom_site_aniso.U_22'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_22'       
         '_atom_site_aniso_U_22'       
         '_atom_site.aniso_U[2][2]'    
         '_atom_site_anisotrop.U[2][2]' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_22
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement
     components in angstroms squared which appear in the
     structure factor term:
     
        T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
        
     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_22_su

_definition.id                          '_atom_site_aniso.U_22_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_22_su'    
         '_atom_site_aniso_U_22_su'    
         '_atom_site.aniso_U[2][2]_esd'          
         '_atom_site_anisotrop.U[2][2]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_22_su
_name.linked_item_id                    '_atom_site_aniso.U_22'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Uij anisotropic atomic displacement components (see 
     _aniso_UIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Uij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_23

_definition.id                          '_atom_site_aniso.U_23'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_23'       
         '_atom_site_aniso_U_23'       
         '_atom_site.aniso_U[2][3]'    
         '_atom_site_anisotrop.U[2][3]' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_23
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement
     components in angstroms squared which appear in the
     structure factor term:
     
        T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
        
     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_23_su

_definition.id                          '_atom_site_aniso.U_23_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_23_su'    
         '_atom_site_aniso_U_23_su'    
         '_atom_site.aniso_U[2][3]_esd'          
         '_atom_site_anisotrop.U[2][3]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_23_su
_name.linked_item_id                    '_atom_site_aniso.U_23'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Uij anisotropic atomic displacement components (see 
     _aniso_UIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Uij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_33

_definition.id                          '_atom_site_aniso.U_33'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_33'       
         '_atom_site_aniso_U_33'       
         '_atom_site.aniso_U[3][3]'    
         '_atom_site_anisotrop.U[3][3]' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_33
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     These are the standard anisotropic atomic displacement
     components in angstroms squared which appear in the
     structure factor term:
     
        T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
        
     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2013-03-08
_units.code                             angstrom_squared

save_


save__atom_site_aniso.U_33_su

_definition.id                          '_atom_site_aniso.U_33_su'
loop_
  _alias.definition_id
         '_atom_site_aniso.U_33_su'    
         '_atom_site_aniso_U_33_su'    
         '_atom_site.aniso_U[3][3]_esd'          
         '_atom_site_anisotrop.U[3][3]_esd' 
_name.category_id                       atom_site_aniso
_name.object_id                         U_33_su
_name.linked_item_id                    '_atom_site_aniso.U_33'
_type.contents                          Real
_type.purpose                           SU
_description.text                       
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Uij anisotropic atomic displacement components (see 
     _aniso_UIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Uij calculation.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2014-06-08
_units.code                             angstrom_squared

save_


save_ATOM_SITES

_definition.id                          ATOM_SITES
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-20
_description.text                       
;
     The CATEGORY of data items used to describe information which applies
     to all atom sites in a crystal structure.
;
_name.category_id                       ATOM
_name.object_id                         ATOM_SITES

save_


save__atom_sites.solution_hydrogens

_definition.id                          '_atom_sites.solution_hydrogens'
loop_
  _alias.definition_id
         '_atom_sites.solution_hydrogens'        
         '_atom_sites_solution_hydrogens' 
_definition.update                      2012-11-20
_description.text                       
;
     Codes which identify the methods used to locate the initial
     atom sites. The *_primary code identifies how the first
     atom sites were determined; the *_secondary code identifies
     how the remaining non-hydrogen sites were located; and the
     *_hydrogens code identifies how the hydrogen sites were located.
 
     Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
          Miller, R. and Us\'on, I. (2001). Ab initio phasing.
          In International Tables for Crystallography,
          Vol. F. Crystallography of biological macromolecules,
          edited by M. G. Rossmann and E. Arnold, ch. 16.1.
          Dordrecht: Kluwer Academic Publishers.
;
_name.category_id                       atom_sites
_name.object_id                         solution_hydrogens
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         difmap    'difference Fourier map'      
         vecmap    'real-space vector search'    
         heavy     'heavy-atom method'           
         direct    'structure-invariant direct methods'    
         geom      'inferred from neighbouring sites'      
         disper    'anomalous-dispersion techniques'       
         isomor    'isomorphous structure methods'         
         notdet    'coordinates were not determined'       
         dual      'dual-space method (Sheldrick et al., 2001)'      
         iterative           
;iterative e.g. charge flipping [Oszl\'anyi, G.
                  and S\"uto, A. (2004). Acta Cryst. A60, 134-141]
;        
         other     'a method not included elsewhere in this list' 
_enumeration.default                    difmap

save_


save__atom_sites.solution_primary

_definition.id                          '_atom_sites.solution_primary'
loop_
  _alias.definition_id
         '_atom_sites.solution_primary'          
         '_atom_sites_solution_primary' 
_definition.update                      2012-11-20
_description.text                       
;
     Codes which identify the methods used to locate the initial
     atom sites. The *_primary code identifies how the first
     atom sites were determined; the *_secondary code identifies
     how the remaining non-hydrogen sites were located; and the
     *_hydrogens code identifies how the hydrogen sites were located.
 
     Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
          Miller, R. and Us\'on, I. (2001). Ab initio phasing.
          In International Tables for Crystallography,
          Vol. F. Crystallography of biological macromolecules,
          edited by M. G. Rossmann and E. Arnold, ch. 16.1.
          Dordrecht: Kluwer Academic Publishers.
;
_name.category_id                       atom_sites
_name.object_id                         solution_primary
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         difmap    'difference Fourier map'      
         vecmap    'real-space vector search'    
         heavy     'heavy-atom method'           
         direct    'structure-invariant direct methods'    
         geom      'inferred from neighbouring sites'      
         disper    'anomalous-dispersion techniques'       
         isomor    'isomorphous structure methods'         
         notdet    'coordinates were not determined'       
         dual      'dual-space method (Sheldrick et al., 2001)'      
         iterative           
;iterative e.g. charge flipping [Oszl\'anyi, G.
                  and S\"uto, A. (2004). Acta Cryst. A60, 134-141]
;        
         other     'a method not included elsewhere in this list' 
_enumeration.default                    direct

save_


save__atom_sites.solution_secondary

_definition.id                          '_atom_sites.solution_secondary'
loop_
  _alias.definition_id
         '_atom_sites.solution_secondary'        
         '_atom_sites_solution_secondary' 
_definition.update                      2012-11-20
_description.text                       
;
     Codes which identify the methods used to locate the initial
     atom sites. The *_primary code identifies how the first
     atom sites were determined; the *_secondary code identifies
     how the remaining non-hydrogen sites were located; and the
     *_hydrogens code identifies how the hydrogen sites were located.
 
     Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
          Miller, R. and Us\'on, I. (2001). Ab initio phasing.
          In International Tables for Crystallography,
          Vol. F. Crystallography of biological macromolecules,
          edited by M. G. Rossmann and E. Arnold, ch. 16.1.
          Dordrecht: Kluwer Academic Publishers.
;
_name.category_id                       atom_sites
_name.object_id                         solution_secondary
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         difmap    'difference Fourier map'      
         vecmap    'real-space vector search'    
         heavy     'heavy-atom method'           
         direct    'structure-invariant direct methods'    
         geom      'inferred from neighbouring sites'      
         disper    'anomalous-dispersion techniques'       
         isomor    'isomorphous structure methods'         
         notdet    'coordinates were not determined'       
         dual      'dual-space method (Sheldrick et al., 2001)'      
         iterative           
;iterative e.g. charge flipping [Oszl\'anyi, G.
                  and S\"uto, A. (2004). Acta Cryst. A60, 134-141]
;        
         other     'a method not included elsewhere in this list' 
_enumeration.default                    difmap

save_


save__atom_sites.special_details

_definition.id                          '_atom_sites.special_details'
loop_
  _alias.definition_id
         '_atom_sites.special_details'           
         '_atom_sites_special_details' 
_definition.update                      2012-11-20
_description.text                       
;
    Information about atomic coordinates not coded elsewhere in the CIF.
;
_name.category_id                       atom_sites
_name.object_id                         special_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_ATOM_SITES_CARTN_TRANSFORM

_definition.id                          ATOM_SITES_CARTN_TRANSFORM
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-20
_description.text                       
;
     The CATEGORY of data items used to describe the matrix elements
     used to transform Cartesion coordinates into fractional coordinates
     of all atom sites in a crystal structure.
;
_name.category_id                       ATOM_SITES
_name.object_id                         ATOM_SITES_CARTN_TRANSFORM

save_


save__atom_sites_Cartn_transform.axes

_definition.id                          '_atom_sites_Cartn_transform.axes'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.axes'      
         '_atom_sites_Cartn_transform_axes'      
         '_atom_sites.Cartn_transform_axes' 
_definition.update                      2012-12-11
_description.text                       
;
     Description of the relative alignment of the crystal cell axes to the
     Cartesian orthogonal axes as applied in the transformation matrix
     _atom_sites_Cartn_transform.matrix.
;
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         axes
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'a parallel to x; b in the plane of y & z' 

save_


save__atom_sites_Cartn_transform.mat_11

_definition.id                          '_atom_sites_Cartn_transform.mat_11'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.mat_11'    
         '_atom_sites_Cartn_tran_matrix_11'      
         '_atom_sites.Cartn_transf_matrix[1][1]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         mat_11
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With l  as  cell_length
     With a  as  cell_angle
     With r  as  cell_reciprocal_angle
 
    _atom_sites_Cartn_transform.mat_11 =  l.a*Sind(a.beta)*Sind(r.gamma)
; 
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.mat_12

_definition.id                          '_atom_sites_Cartn_transform.mat_12'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.mat_12'    
         '_atom_sites_Cartn_tran_matrix_12'      
         '_atom_sites.Cartn_transf_matrix[1][2]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         mat_12
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _atom_sites_Cartn_transform.mat_12 =  0.
; 
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.mat_13

_definition.id                          '_atom_sites_Cartn_transform.mat_13'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.mat_13'    
         '_atom_sites_Cartn_tran_matrix_13'      
         '_atom_sites.Cartn_transf_matrix[1][3]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         mat_13
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _atom_sites_Cartn_transform.mat_13 =  0.
; 
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.mat_21

_definition.id                          '_atom_sites_Cartn_transform.mat_21'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.mat_21'    
         '_atom_sites_Cartn_tran_matrix_21'      
         '_atom_sites.Cartn_transf_matrix[2][1]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         mat_21
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With l  as  cell_length
     With a  as  cell_angle
     With r  as  cell_reciprocal_angle
 
    _atom_sites_Cartn_transform.mat_21 =  -l.a*Sind(a.beta)*Cosd(r.gamma)
; 
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.mat_22

_definition.id                          '_atom_sites_Cartn_transform.mat_22'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.mat_22'    
         '_atom_sites_Cartn_tran_matrix_22'      
         '_atom_sites.Cartn_transf_matrix[2][2]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         mat_22
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a  as  cell_angle
 
    _atom_sites_Cartn_transform.mat_22 =  _cell_length.b * Sind(a.alpha)
; 
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.mat_23

_definition.id                          '_atom_sites_Cartn_transform.mat_23'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.mat_23'    
         '_atom_sites_Cartn_tran_matrix_23'      
         '_atom_sites.Cartn_transf_matrix[2][3]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         mat_23
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _atom_sites_Cartn_transform.mat_23 =  0.
; 
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.mat_31

_definition.id                          '_atom_sites_Cartn_transform.mat_31'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.mat_31'    
         '_atom_sites_Cartn_tran_matrix_31'      
         '_atom_sites.Cartn_transf_matrix[3][1]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         mat_31
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a  as  cell_angle
 
    _atom_sites_Cartn_transform.mat_31 =  _cell_length.a * Cosd(a.beta)
; 
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.mat_32

_definition.id                          '_atom_sites_Cartn_transform.mat_32'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.mat_32'    
         '_atom_sites_Cartn_tran_matrix_32'      
         '_atom_sites.Cartn_transf_matrix[3][2]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         mat_32
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a  as  cell_angle
 
    _atom_sites_Cartn_transform.mat_32 =  _cell_length.b * Cosd(a.alpha)
; 
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.mat_33

_definition.id                          '_atom_sites_Cartn_transform.mat_33'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.mat_33'    
         '_atom_sites_Cartn_tran_matrix_33'      
         '_atom_sites.Cartn_transf_matrix[3][3]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         mat_33
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    _atom_sites_Cartn_transform.mat_33 =  _cell_length.c
; 
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.matrix

_definition.id                          '_atom_sites_Cartn_transform.matrix'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.matrix' 
_definition.update                      2012-12-11
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3 x 1 translation is defined in _atom_sites_Cartn_transform.vector.
 
       x'                   |11 12 13|     x                  | 1 |
     ( y' ) Cartesian   =   |21 22 23| * ( y ) fractional  + v| 2 |
       z'                   |31 32 33|     z                  | 3 |
 
     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         matrix
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a as atom_sites_Cartn_transform
 
     _atom_sites_Cartn_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13],
                                           [a.mat_21, a.mat_22, a.mat_23],
                                           [a.mat_31, a.mat_32, a.mat_33]]
; 

save_


save__atom_sites_Cartn_transform.vec_1

_definition.id                          '_atom_sites_Cartn_transform.vec_1'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.vec_1'     
         '_atom_sites_Cartn_tran_vector_1'       
         '_atom_sites.Cartn_transf_vector[1]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         vec_1
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.vec_2

_definition.id                          '_atom_sites_Cartn_transform.vec_2'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.vec_2'     
         '_atom_sites_Cartn_tran_vector_2'       
         '_atom_sites.Cartn_transf_vector[2]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         vec_2
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.vec_3

_definition.id                          '_atom_sites_Cartn_transform.vec_3'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.vec_3'     
         '_atom_sites_Cartn_tran_vector_3'       
         '_atom_sites.Cartn_transf_vector[3]' 
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         vec_3
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             reciprocal_angstroms

save_


save__atom_sites_Cartn_transform.vector

_definition.id                          '_atom_sites_Cartn_transform.vector'
loop_
  _alias.definition_id
         '_atom_sites_Cartn_transform.vector' 
_definition.update                      2012-11-20
_description.text                       
;
     The 3x1 translation is used with _atom_sites_Cartn_transform.matrix
     used to transform fractional coordinates to Cartesian  coordinates.
     The axial alignments of this transformation are described in
     _atom_sites_Cartn_transform.axes.
;
_name.category_id                       atom_sites_Cartn_transform
_name.object_id                         vector
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With t as atom_sites_Cartn_transform
 
    _atom_sites_Cartn_transform.vector =  [ t.vec_1, t.vec_2, t.vec_3 ]
; 

save_


save_ATOM_SITES_FRACT_TRANSFORM

_definition.id                          ATOM_SITES_FRACT_TRANSFORM
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-12-11
_description.text                       
;
     The CATEGORY of data items used to describe the matrix elements
     used to transform Cartesion coordinates into fractional coordinates
     of all atom sites in a crystal structure.
;
_name.category_id                       ATOM_SITES
_name.object_id                         ATOM_SITES_FRACT_TRANSFORM

save_


save__atom_sites_fract_transform.axes

_definition.id                          '_atom_sites_fract_transform.axes'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.axes'      
         '_atom_sites_fract_transform_axes'      
         '_atom_sites.fract_transform_axes' 
_definition.update                      2012-12-11
_description.text                       
;
     Description of the relative alignment of the crystal cell axes to the
     Cartesian orthogonal axes as applied in the transformation matrix
     _atom_sites_fract_transform.matrix.
;
_name.category_id                       atom_sites_fract_transform
_name.object_id                         axes
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'a parallel to x; b in the plane of y & z' 

save_


save__atom_sites_fract_transform.mat_11

_definition.id                          '_atom_sites_fract_transform.mat_11'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.mat_11'    
         '_atom_sites_fract_tran_matrix_11'      
         '_atom_sites.fract_transf_matrix[1][1]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         mat_11
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.mat_12

_definition.id                          '_atom_sites_fract_transform.mat_12'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.mat_12'    
         '_atom_sites_fract_tran_matrix_12'      
         '_atom_sites.fract_transf_matrix[1][2]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         mat_12
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.mat_13

_definition.id                          '_atom_sites_fract_transform.mat_13'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.mat_13'    
         '_atom_sites_fract_tran_matrix_13'      
         '_atom_sites.fract_transf_matrix[1][3]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         mat_13
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.mat_21

_definition.id                          '_atom_sites_fract_transform.mat_21'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.mat_21'    
         '_atom_sites_fract_tran_matrix_21'      
         '_atom_sites.fract_transf_matrix[2][1]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         mat_21
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.mat_22

_definition.id                          '_atom_sites_fract_transform.mat_22'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.mat_22'    
         '_atom_sites_fract_tran_matrix_22'      
         '_atom_sites.fract_transf_matrix[2][2]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         mat_22
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.mat_23

_definition.id                          '_atom_sites_fract_transform.mat_23'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.mat_23'    
         '_atom_sites_fract_tran_matrix_23'      
         '_atom_sites.fract_transf_matrix[2][3]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         mat_23
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.mat_31

_definition.id                          '_atom_sites_fract_transform.mat_31'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.mat_31'    
         '_atom_sites_fract_tran_matrix_31'      
         '_atom_sites.fract_transf_matrix[3][1]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         mat_31
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.mat_32

_definition.id                          '_atom_sites_fract_transform.mat_32'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.mat_32'    
         '_atom_sites_fract_tran_matrix_32'      
         '_atom_sites.fract_transf_matrix[3][2]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         mat_32
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.mat_33

_definition.id                          '_atom_sites_fract_transform.mat_33'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.mat_33'    
         '_atom_sites_fract_tran_matrix_33'      
         '_atom_sites.fract_transf_matrix[3][3]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         mat_33
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.matrix

_definition.id                          '_atom_sites_fract_transform.matrix'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.matrix' 
_definition.update                      2012-12-11
_description.text                       
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3 x 1 translation is defined in _atom_sites_fract_transform.vector.
 
       x'                   |11 12 13|     x                  | 1 |
     ( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 |
       z'                   |31 32 33|     z                  | 3 |
 
     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_name.category_id                       atom_sites_fract_transform
_name.object_id                         matrix
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3  3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With a as atom_sites_fract_transform
 
     _atom_sites_fract_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13],
                                           [a.mat_21, a.mat_22, a.mat_23],
                                           [a.mat_31, a.mat_32, a.mat_33]]
; 

save_


save__atom_sites_fract_transform.vec_1

_definition.id                          '_atom_sites_fract_transform.vec_1'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.vec_1'     
         '_atom_sites_fract_tran_vector_1'       
         '_atom_sites.fract_transf_vector[1]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         vec_1
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.vec_2

_definition.id                          '_atom_sites_fract_transform.vec_2'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.vec_2'     
         '_atom_sites_fract_tran_vector_2'       
         '_atom_sites.fract_transf_vector[2]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         vec_2
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.vec_3

_definition.id                          '_atom_sites_fract_transform.vec_3'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.vec_3'     
         '_atom_sites_fract_tran_vector_3'       
         '_atom_sites.fract_transf_vector[3]' 
_name.category_id                       atom_sites_fract_transform
_name.object_id                         vec_3
_type.contents                          Real
_type.purpose                           Measurand
_description.text                       
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
_enumeration.default                    ?
_type.source                            Derived
_type.container                         Single
_definition.update                      2012-12-11
_units.code                             none

save_


save__atom_sites_fract_transform.vector

_definition.id                          '_atom_sites_fract_transform.vector'
loop_
  _alias.definition_id
         '_atom_sites_fract_transform.vector' 
_definition.update                      2012-11-20
_description.text                       
;
     The 3x1 translation is used with _atom_sites_fract_transform.matrix
     used to transform Cartesian coordinates to fractional  coordinates.
     The axial alignments of this transformation are described in
     _atom_sites_fract_transform.axes.
;
_name.category_id                       atom_sites_fract_transform
_name.object_id                         vector
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Matrix
_type.contents                          Real
_type.dimension [3]
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With t as atom_sites_fract_transform
 
    _atom_sites_fract_transform.vector =  [ t.vec_1, t.vec_2, t.vec_3 ]
; 

save_


save_ATOM_TYPE

_definition.id                          ATOM_TYPE
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to describe atomic type information
     used in crystallographic structure studies.
;
_name.category_id                       ATOM
_name.object_id                         ATOM_TYPE
_category.key_id                        '_atom_type.key'
_category.key_list ['_atom_type.symbol']
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     typelist  = List()
 
     Loop  a  as  atom_site  {
        type = AtomType ( a.label )
        If( type not in typelist )  typelist ++= type
      }
      For type in typelist {
                              atom_type(.symbol         = type )
      }
; 

save_


save__atom_type.analytical_mass_percent

_definition.id                          '_atom_type.analytical_mass_percent'
loop_
  _alias.definition_id
         '_atom_type.analytical_mass_percent'    
         '_atom_type_analytical_mass_%'          
         '_atom_type.analytical_mass_%' 
_definition.update                      2013-04-11
_description.text                       
;
     Mass percentage of this atom type derived from chemical analysis.
;
_name.category_id                       atom_type
_name.object_id                         analytical_mass_percent
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:100.
_units.code                             none

save_


save__atom_type.atomic_mass

_definition.id                          '_atom_type.atomic_mass'
loop_
  _alias.definition_id
         '_atom_type.atomic_mass' 
_definition.update                      2012-11-20
_description.text                       
;
     Mass of this atom type.
;
_name.category_id                       atom_type
_name.object_id                         atomic_mass
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.def_index_id               '_atom_type.symbol'
_units.code                             dalton
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         1.008     
         D         2.008     
         H1-       1.008     
         He        4.003     
         Li        6.941     
         Li1+      6.941     
         Be        9.012     
         Be2+      9.012     
         B         10.811    
         C         12.011    
         N         14.007    
         O         15.999    
         O1-       15.999    
         F         18.998    
         F1-       18.998    
         Ne        20.179    
         Na        22.990    
         Na1+      22.990    
         Mg        24.305    
         Mg2+      24.305    
         Al        26.982    
         Al3+      26.982    
         Si        28.086    
         Si4+      28.086    
         P         30.974    
         S         32.066    
         Cl        35.453    
         Cl1-      35.453    
         Ar        39.948    
         K         39.098    
         K1+       39.098    
         Ca        40.078    
         Ca2+      40.078    
         Sc        44.956    
         Sc3+      44.956    
         Ti        47.88     
         Ti2+      47.88     
         Ti3+      47.88     
         Ti4+      47.88     
         V         50.942    
         V2+       50.942    
         V3+       50.942    
         V5+       50.942    
         Cr        51.996    
         Cr2+      51.996    
         Cr3+      51.996    
         Mn        54.938    
         Mn2+      54.938    
         Mn3+      54.938    
         Mn4+      54.938    
         Fe        55.847    
         Fe2+      55.847    
         Fe3+      55.847    
         Co        58.933    
         Co2+      58.933    
         Co3+      58.933    
         Ni        58.69     
         Ni2+      58.69     
         Ni3+      58.69     
         Cu        63.546    
         Cu1+      63.546    
         Cu2+      63.546    
         Zn        65.39     
         Zn2+      65.39     
         Ga        69.723    
         Ga3+      69.723    
         Ge        72.59     
         Ge4+      72.59     
         As        74.922    
         Se        78.96     
         Br        79.904    
         Br1-      79.904    
         Kr        83.80     
         Rb        85.468    
         Rb1+      85.468    
         Sr        87.62     
         Sr2+      87.62     
         Y         88.906    
         Y3+       88.906    
         Zr        91.224    
         Zr4+      91.224    
         Nb        92.906    
         Nb3+      92.906    
         Nb5+      92.906    
         Mo        95.94     
         Mo3+      95.94     
         Mo5+      95.94     
         Mo6+      95.94     
         Tc        98.906    
         Ru        101.07    
         Ru3+      101.07    
         Ru4+      101.07    
         Rh        102.906   
         Rh3+      102.906   
         Rh4+      102.906   
         Pd        106.42    
         Pd2+      106.42    
         Pd4+      106.42    
         Ag        107.868   
         Ag1+      107.868   
         Ag2+      107.868   
         Cd        112.41    
         Cd2+      112.41    
         In        114.82    
         In3+      114.82    
         Sn        118.71    
         Sn2+      118.71    
         Sn4+      118.71    
         Sb        121.75    
         Sb3+      121.75    
         Sb5+      121.75    
         Te        127.60    
         I         126.905   
         I1-       126.905   
         Xe        131.29    
         Cs        132.905   
         Cs1+      132.905   
         Ba        137.33    
         Ba2+      137.33    
         La        138.906   
         La3+      138.906   
         Ce        140.12    
         Ce3+      140.12    
         Ce4+      140.12    
         Pr        140.908   
         Pr3+      140.908   
         Pr4+      140.908   
         Nd        144.24    
         Nd3+      144.24    
         Pm        147.      
         Sm        150.36    
         Sm3+      150.36    
         Eu        151.96    
         Eu2+      151.96    
         Eu3+      151.96    
         Gd        157.25    
         Gd3+      157.25    
         Tb        158.926   
         Tb3+      158.926   
         Dy        162.5     
         Dy3+      162.5     
         Ho        164.93    
         Ho3+      164.93    
         Er        167.26    
         Er3+      167.26    
         Tm        168.934   
         Tm3+      168.934   
         Yb        173.04    
         Yb2+      173.04    
         Yb3+      173.04    
         Lu        174.967   
         Lu3+      174.967   
         Hf        178.49    
         Hf4+      178.49    
         Ta        180.948   
         Ta5+      180.948   
         W         183.85    
         W6+       183.85    
         Re        186.207   
         Os        190.2     
         Os4+      190.2     
         Ir        192.22    
         Ir3+      192.22    
         Ir4+      192.22    
         Pt        195.08    
         Pt2+      195.08    
         Pt4+      195.08    
         Au        196.966   
         Au1+      196.966   
         Au3+      196.966   
         Hg        200.59    
         Hg1+      200.59    
         Hg2+      200.59    
         Tl        204.383   
         TL1+      204.383   
         Tl3+      204.383   
         Pb        207.2     
         Pb2+      207.2     
         Pb4+      207.2     
         Bi        208.980   
         Bi3+      208.980   
         Bi5+      208.980   
         Po        209.      
         At        210.      
         Rn        222.      
         Fr        223.      
         Ra        226.025   
         Ra2+      226.025   
         Ac        227.      
         Ac3+      227.      
         Th        232.038   
         Th4+      232.038   
         Pa        231.036   
         U         238.029   
         U3+       238.029   
         U4+       238.029   
         U6+       238.029   
         Np        237.048   
         Np3+      237.048   
         Np4+      237.048   
         Np6+      237.048   
         Pu        242.      
         Pu3+      242.      
         Pu4+      242.      
         Pu6+      242.      
         Am        243.      
         Cm        247.      
         Bk        247.      
         Cf        249. 

save_


save__atom_type.atomic_number

_definition.id                          '_atom_type.atomic_number'
loop_
  _alias.definition_id
         '_atom_type.atomic_number' 
_definition.update                      2012-11-20
_description.text                       
;
     Atomic number of this atom type.
;
_name.category_id                       atom_type
_name.object_id                         atomic_number
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.def_index_id               '_atom_type.symbol'
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         01        
         D         01        
         H1-       01        
         He        02        
         Li        03        
         Li1+      03        
         Be        04        
         Be2+      04        
         B         05        
         C         06        
         N         07        
         O         08        
         O1-       08        
         F         09        
         F1-       09        
         Ne        10        
         Na        11        
         Na1+      11        
         Mg        12        
         Mg2+      12        
         Al        13        
         Al3+      13        
         Si        14        
         Si4+      14        
         P         15        
         S         16        
         Cl        17        
         Cl1-      17        
         Ar        18        
         K         19        
         K1+       19        
         Ca        20        
         Ca2+      20        
         Sc        21        
         Sc3+      21        
         Ti        22        
         Ti2+      22        
         Ti3+      22        
         Ti4+      22        
         V         23        
         V2+       23        
         V3+       23        
         V5+       23        
         Cr        24        
         Cr2+      24        
         Cr3+      24        
         Mn        25        
         Mn2+      25        
         Mn3+      25        
         Mn4+      25        
         Fe        26        
         Fe2+      26        
         Fe3+      26        
         Co        27        
         Co2+      27        
         Co3+      27        
         Ni        28        
         Ni2+      28        
         Ni3+      28        
         Cu        29        
         Cu1+      29        
         Cu2+      29        
         Zn        30        
         Zn2+      30        
         Ga        31        
         Ga3+      31        
         Ge        32        
         Ge4+      32        
         As        33        
         Se        34        
         Br        35        
         Br1-      35        
         Kr        36        
         Rb        37        
         Rb1+      37        
         Sr        38        
         Sr2+      38        
         Y         39        
         Y3+       39        
         Zr        40        
         Zr4+      40        
         Nb        41        
         Nb3+      41        
         Nb5+      41        
         Mo        42        
         Mo3+      42        
         Mo5+      42        
         Mo6+      42        
         Tc        43        
         Ru        44        
         Ru3+      44        
         Ru4+      44        
         Rh        45        
         Rh3+      45        
         Rh4+      45        
         Pd        46        
         Pd2+      46        
         Pd4+      46        
         Ag        47        
         Ag1+      47        
         Ag2+      47        
         Cd        48        
         Cd2+      48        
         In        49        
         In3+      49        
         Sn        50        
         Sn2+      50        
         Sn4+      50        
         Sb        51        
         Sb3+      51        
         Sb5+      51        
         Te        52        
         I         53        
         I1-       53        
         Xe        54        
         Cs        55        
         Cs1+      55        
         Ba        56        
         Ba2+      56        
         La        57        
         La3+      57        
         Ce        58        
         Ce3+      58        
         Ce4+      58        
         Pr        59        
         Pr3+      59        
         Pr4+      59        
         Nd        60        
         Nd3+      60        
         Pm        61        
         Sm        62        
         Sm3+      62        
         Eu        63        
         Eu2+      63        
         Eu3+      63        
         Gd        64        
         Gd3+      64        
         Tb        65        
         Tb3+      65        
         Dy        66        
         Dy3+      66        
         Ho        67        
         Ho3+      67        
         Er        68        
         Er3+      68        
         Tm        69        
         Tm3+      69        
         Yb        70        
         Yb2+      70        
         Yb3+      70        
         Lu        71        
         Lu3+      71        
         Hf        72        
         Hf4+      72        
         Ta        73        
         Ta5+      73        
         W         74        
         W6+       74        
         Re        75        
         Os        76        
         Os4+      76        
         Ir        77        
         Ir3+      77        
         Ir4+      77        
         Pt        78        
         Pt2+      78        
         Pt4+      78        
         Au        79        
         Au1+      79        
         Au3+      79        
         Hg        80        
         Hg1+      80        
         Hg2+      80        
         Tl        81        
         TL1+      81        
         Tl3+      81        
         Pb        82        
         Pb2+      82        
         Pb4+      82        
         Bi        83        
         Bi3+      83        
         Bi5+      83        
         Po        84        
         At        85        
         Rn        86        
         Fr        87        
         Ra        88        
         Ra2+      88        
         Ac        89        
         Ac3+      89        
         Th        90        
         Th4+      90        
         Pa        91        
         U         92        
         U3+       92        
         U4+       92        
         U6+       92        
         Np        93        
         Np3+      93        
         Np4+      93        
         Np6+      93        
         Pu        94        
         Pu3+      94        
         Pu4+      94        
         Pu6+      94        
         Am        95        
         Cm        96        
         Bk        97        
         Cf        98 

save_


save__atom_type.description

_definition.id                          '_atom_type.description'
loop_
  _alias.definition_id
         '_atom_type.description'      
         '_atom_type_description' 
_definition.update                      2012-11-20
_description.text                       
;
     A description of the atom(s) designated by this atom type. In
     most cases this will be the element name and oxidation state of
     a single atom  species. For disordered or nonstoichiometric
     structures it will describe a combination of atom species.
;
_name.category_id                       atom_type
_name.object_id                         description
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         deuterium           
         0.34Fe+0.66Ni 

save_


save__atom_type.display_colour

_definition.id                          '_atom_type.display_colour'
loop_
  _alias.definition_id
         '_atom_type.display_colour' 
_definition.update                      2012-11-20
_description.text                       
;
     The display colour assigned to this atom type. Note that the
     possible colours are enumerated in the display_colour list
     category of items.
;
_name.category_id                       atom_type
_name.object_id                         display_colour
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
_enumeration.def_index_id               '_atom_type.symbol'
loop_
  _enumeration_set.state
  _enumeration_set.detail
         black     '[ 000, 000, 000 ]'           
         white     '[ 255, 255, 255 ]'           
         grey      '[ 192, 192, 192 ]'           
         grey_light          '[ 211, 211, 211 ]'           
         grey_slate          '[ 112, 128, 144 ]'           
         blue      '[ 000, 000, 255 ]'           
         blue_light          '[ 176, 224, 230 ]'           
         blue_medium         '[ 000, 000, 205 ]'           
         blue_dark           '[ 025, 025, 112 ]'           
         blue_navy           '[ 000, 000, 128 ]'           
         blue_royal          '[ 065, 105, 225 ]'           
         blue_sky  '[ 135, 206, 235 ]'           
         blue_steel          '[ 070, 130, 180 ]'           
         turquoise           '[ 064, 224, 208 ]'           
         cyan      '[ 000, 255, 255 ]'           
         cyan_light          '[ 224, 255, 255 ]'           
         green     '[ 000, 255, 000 ]'           
         green_light         '[ 152, 251, 152 ]'           
         green_dark          '[ 000, 100, 000 ]'           
         green_sea           '[ 046, 139, 087 ]'           
         green_lime          '[ 050, 205, 050 ]'           
         green_olive         '[ 107, 142, 035 ]'           
         green_khaki         '[ 240, 230, 140 ]'           
         yellow    '[ 255, 255, 000 ]'           
         yellow_light        '[ 255, 255, 224 ]'           
         yellow_gold         '[ 255, 215, 000 ]'           
         brown     '[ 165, 042, 042 ]'           
         brown_sienna        '[ 160, 082, 045 ]'           
         brown_beige         '[ 245, 245, 220 ]'           
         brown_tan           '[ 210, 180, 140 ]'           
         salmon    '[ 250, 128, 114 ]'           
         salmon_light        '[ 255, 160, 122 ]'           
         salmon_dark         '[ 233, 150, 122 ]'           
         orange    '[ 255, 165, 000 ]'           
         orange_dark         '[ 255, 140, 000 ]'           
         red       '[ 255, 000, 000 ]'           
         red_coral           '[ 255, 127, 080 ]'           
         red_tomato          '[ 255, 099, 071 ]'           
         red_orange          '[ 255, 069, 000 ]'           
         red_violet          '[ 219, 112, 147 ]'           
         red_maroon          '[ 176, 048, 096 ]'           
         pink      '[ 255, 192, 203 ]'           
         pink_light          '[ 255, 182, 193 ]'           
         pink_deep           '[ 255, 020, 147 ]'           
         pink_hot  '[ 255, 105, 180 ]'           
         violet    '[ 238, 130, 238 ]'           
         violet_red          '[ 208, 032, 144 ]'           
         violet_magenta      '[ 255, 000, 255 ]'           
         violet_dark         '[ 148, 000, 211 ]'           
         violet_blue         '[ 138, 043, 226 ]' 
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         white     
         D         blue_light          
         H1-       white     
         He        unknown   
         Li        unknown   
         Li1+      unknown   
         Be        unknown   
         Be2+      unknown   
         B         unknown   
         C         steel_grey          
         N         blue      
         O         red       
         O1-       red       
         F         green     
         F1-       green     
         Ne        unknown   
         Na        magenta   
         Na1+      magenta   
         Mg        magenta   
         Mg2+      magenta   
         Al        magenta   
         Al3+      magenta   
         Si        unknown   
         Si4+      unknown   
         P         magenta   
         S         yellow    
         Cl        green     
         Cl1-      green     
         Ar        unknown   
         K         magenta   
         K1+       magenta   
         Ca        magenta   
         Ca2+      magenta   
         Sc        unknown   
         Sc3+      unknown   
         Ti        magenta   
         Ti2+      magenta   
         Ti3+      magenta   
         Ti4+      magenta   
         V         magenta   
         V2+       magenta   
         V3+       magenta   
         V5+       magenta   
         Cr        magenta   
         Cr2+      magenta   
         Cr3+      magenta   
         Mn        magenta   
         Mn2+      magenta   
         Mn3+      magenta   
         Mn4+      magenta   
         Fe        magenta   
         Fe2+      magenta   
         Fe3+      magenta   
         Co        magenta   
         Co2+      magenta   
         Co3+      magenta   
         Ni        magenta   
         Ni2+      magenta   
         Ni3+      magenta   
         Cu        magenta   
         Cu1+      magenta   
         Cu2+      magenta   
         Zn        magenta   
         Zn2+      magenta   
         Ga        magenta   
         Ga3+      magenta   
         Ge        magenta   
         Ge4+      magenta   
         As        magenta   
         Se        yellow    
         Br        green     
         Br1-      green     
         Kr        unknown   
         Rb        unknown   
         Rb1+      unknown   
         Sr        unknown   
         Sr2+      unknown   
         Y         unknown   
         Y3+       unknown   
         Zr        unknown   
         Zr4+      unknown   
         Nb        unknown   
         Nb3+      unknown   
         Nb5+      unknown   
         Mo        unknown   
         Mo3+      magenta   
         Mo5+      magenta   
         Mo6+      magenta   
         Tc        unknown   
         Ru        unknown   
         Ru3+      unknown   
         Ru4+      unknown   
         Rh        unknown   
         Rh3+      unknown   
         Rh4+      unknown   
         Pd        unknown   
         Pd2+      unknown   
         Pd4+      unknown   
         Ag        magenta   
         Ag1+      magenta   
         Ag2+      magenta   
         Cd        magenta   
         Cd2+      magenta   
         In        unknown   
         In3+      unknown   
         Sn        magenta   
         Sn2+      magenta   
         Sn4+      magenta   
         Sb        magenta   
         Sb3+      magenta   
         Sb5+      magenta   
         Te        unknown   
         I         green     
         I1-       green     
         Xe        unknown   
         Cs        unknown   
         Cs1+      unknown   
         Ba        unknown   
         Ba2+      unknown   
         La        unknown   
         La3+      unknown   
         Ce        unknown   
         Ce3+      unknown   
         Ce4+      unknown   
         Pr        unknown   
         Pr3+      unknown   
         Pr4+      unknown   
         Nd        unknown   
         Nd3+      unknown   
         Pm        unknown   
         Sm        unknown   
         Sm3+      unknown   
         Eu        unknown   
         Eu2+      unknown   
         Eu3+      unknown   
         Gd        unknown   
         Gd3+      unknown   
         Tb        unknown   
         Tb3+      unknown   
         Dy        unknown   
         Dy3+      unknown   
         Ho        unknown   
         Ho3+      unknown   
         Er        unknown   
         Er3+      unknown   
         Tm        unknown   
         Tm3+      unknown   
         Yb        unknown   
         Yb2+      unknown   
         Yb3+      unknown   
         Lu        unknown   
         Lu3+      unknown   
         Hf        unknown   
         Hf4+      unknown   
         Ta        unknown   
         Ta5+      unknown   
         W         unknown   
         W6+       unknown   
         Re        unknown   
         Os        unknown   
         Os4+      unknown   
         Ir        unknown   
         Ir3+      unknown   
         Ir4+      unknown   
         Pt        magenta   
         Pt2+      magenta   
         Pt4+      magenta   
         Au        magenta   
         Au1+      magenta   
         Au3+      magenta   
         Hg        magenta   
         Hg1+      magenta   
         Hg2+      magenta   
         Tl        unknown   
         TL1+      unknown   
         Tl3+      unknown   
         Pb        magenta   
         Pb2+      magenta   
         Pb4+      magenta   
         Bi        magenta   
         Bi3+      magenta   
         Bi5+      magenta   
         Po        unknown   
         At        unknown   
         Rn        unknown   
         Fr        unknown   
         Ra        unknown   
         Ra2+      unknown   
         Ac        unknown   
         Ac3+      unknown   
         Th        unknown   
         Th4+      unknown   
         Pa        unknown   
         U         unknown   
         U3+       unknown   
         U4+       unknown   
         U6+       unknown   
         Np        unknown   
         Np3+      unknown   
         Np4+      unknown   
         Np6+      unknown   
         Pu        unknown   
         Pu3+      unknown   
         Pu4+      unknown   
         Pu6+      unknown   
         Am        unknown   
         Cm        unknown   
         Bk        unknown   
         Cf        unknown 

save_


save__atom_type.electron_count

_definition.id                          '_atom_type.electron_count'
loop_
  _alias.definition_id
         '_atom_type.electron_count' 
_definition.update                      2012-11-20
_description.text                       
;
     Number of electrons in this atom type.
;
_name.category_id                       atom_type
_name.object_id                         electron_count
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Index
_enumeration.def_index_id               '_atom_type.symbol'
_enumeration.range                      1:
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         01        
         D         01        
         H1-       02        
         He        02        
         Li        03        
         Li1+      02        
         Be        04        
         Be2+      02        
         B         05        
         C         06        
         N         07        
         O         08        
         O1-       09        
         F         09        
         F1-       10        
         Ne        10        
         Na        11        
         Na1+      10        
         Mg        12        
         Mg2+      10        
         Al        13        
         Al3+      10        
         Si        14        
         Si4+      10        
         P         15        
         S         16        
         Cl        17        
         Cl1-      18        
         Ar        18        
         K         19        
         K1+       18        
         Ca        20        
         Ca2+      18        
         Sc        21        
         Sc3+      18        
         Ti        22        
         Ti2+      20        
         Ti3+      19        
         Ti4+      18        
         V         23        
         V2+       21        
         V3+       20        
         V5+       18        
         Cr        24        
         Cr2+      22        
         Cr3+      21        
         Mn        25        
         Mn2+      23        
         Mn3+      22        
         Mn4+      21        
         Fe        26        
         Fe2+      24        
         Fe3+      23        
         Co        27        
         Co2+      25        
         Co3+      24        
         Ni        28        
         Ni2+      26        
         Ni3+      25        
         Cu        29        
         Cu1+      28        
         Cu2+      27        
         Zn        30        
         Zn2+      28        
         Ga        31        
         Ga3+      28        
         Ge        32        
         Ge4+      28        
         As        33        
         Se        34        
         Br        35        
         Br1-      36        
         Kr        36        
         Rb        37        
         Rb1+      36        
         Sr        38        
         Sr2+      36        
         Y         39        
         Y3+       36        
         Zr        40        
         Zr4+      36        
         Nb        41        
         Nb3+      38        
         Nb5+      36        
         Mo        42        
         Mo3+      39        
         Mo5+      37        
         Mo6+      36        
         Tc        43        
         Ru        44        
         Ru3+      41        
         Ru4+      40        
         Rh        45        
         Rh3+      42        
         Rh4+      41        
         Pd        46        
         Pd2+      44        
         Pd4+      42        
         Ag        47        
         Ag1+      46        
         Ag2+      45        
         Cd        48        
         Cd2+      46        
         In        49        
         In3+      46        
         Sn        50        
         Sn2+      48        
         Sn4+      46        
         Sb        51        
         Sb3+      48        
         Sb5+      46        
         Te        52        
         I         53        
         I1-       54        
         Xe        54        
         Cs        55        
         Cs1+      54        
         Ba        56        
         Ba2+      54        
         La        57        
         La3+      54        
         Ce        58        
         Ce3+      55        
         Ce4+      54        
         Pr        59        
         Pr3+      56        
         Pr4+      55        
         Nd        60        
         Nd3+      57        
         Pm        61        
         Sm        62        
         Sm3+      59        
         Eu        63        
         Eu2+      61        
         Eu3+      60        
         Gd        64        
         Gd3+      61        
         Tb        65        
         Tb3+      62        
         Dy        66        
         Dy3+      63        
         Ho        67        
         Ho3+      64        
         Er        68        
         Er3+      65        
         Tm        69        
         Tm3+      66        
         Yb        70        
         Yb2+      68        
         Yb3+      67        
         Lu        71        
         Lu3+      68        
         Hf        72        
         Hf4+      68        
         Ta        73        
         Ta5+      68        
         W         74        
         W6+       68        
         Re        75        
         Os        76        
         Os4+      72        
         Ir        77        
         Ir3+      74        
         Ir4+      73        
         Pt        78        
         Pt2+      76        
         Pt4+      74        
         Au        79        
         Au1+      78        
         Au3+      76        
         Hg        80        
         Hg1+      79        
         Hg2+      78        
         Tl        81        
         TL1+      80        
         Tl3+      78        
         Pb        82        
         Pb2+      80        
         Pb4+      78        
         Bi        83        
         Bi3+      80        
         Bi5+      78        
         Po        84        
         At        85        
         Rn        86        
         Fr        87        
         Ra        88        
         Ra2+      86        
         Ac        89        
         Ac3+      86        
         Th        90        
         Th4+      86        
         Pa        91        
         U         92        
         U3+       89        
         U4+       88        
         U6+       84        
         Np        93        
         Np3+      90        
         Np4+      89        
         Np6+      87        
         Pu        94        
         Pu3+      91        
         Pu4+      90        
         Pu6+      88        
         Am        95        
         Cm        96        
         Bk        97        
         Cf        98 

save_


save__atom_type.element_symbol

_definition.id                          '_atom_type.element_symbol'
loop_
  _alias.definition_id
         '_atom_type.element_symbol' 
_definition.update                      2012-11-20
_description.text                       
;
     Element symbol for of this atom type. The default value is extracted
     from the ion-to-element enumeration_default list using the index
     value of atom_type.symbol.
;
_name.category_id                       atom_type
_name.object_id                         element_symbol
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
_enumeration.def_index_id               '_atom_type.symbol'
loop_
  _enumeration_set.state
  _enumeration_set.detail
         Ac        Actinium  
         Ag        Silver    
         Al        Aluminum  
         Am        Americium           
         Ar        Argon     
         As        Arsenic   
         At        Astatine  
         Au        Gold      
         B         Boron     
         Ba        Barium    
         Be        Beryllium           
         Bh        Bohrium   
         Bi        Bismuth   
         Bk        Berkelium           
         Br        Bromine   
         C         Carbon    
         Ca        Calcium   
         Cd        Cadmium   
         Ce        Cerium    
         Cf        Californium         
         Cl        Chlorine  
         Cm        Curium    
         Co        Cobalt    
         Cr        Chromium  
         Cs        Cesium    
         Cu        Copper    
         Db        Dubnium   
         Ds        Darmstadtium        
         Dy        Dysprosium          
         Er        Erbium    
         Es        Einsteinium         
         Eu        Europium  
         F         Fluorine  
         Fe        Iron      
         Fm        Fermium   
         Fr        Francium  
         Ga        Gallium   
         Gd        Gadolinium          
         Ge        Germanium           
         H         Hydrogen  
         He        Helium    
         Hf        Hafnium   
         Hg        Mercury   
         Ho        Holmium   
         Hs        Hassium   
         I         Iodine    
         In        Indium    
         Ir        Iridium   
         K         Potassium           
         Kr        Krypton   
         La        Lanthanum           
         Li        Lithium   
         Lr        Lawrencium          
         Lu        Lutetium  
         Md        Mendelevium         
         Mg        Magnesium           
         Mn        Manganese           
         Mo        Molybdenum          
         Mt        Meitnerium          
         N         Nitrogen  
         Na        Sodium    
         Ne        Neon      
         Nb        Niobium   
         Nd        Neodymium           
         Ni        Nickel    
         No        Nobelium  
         Np        Neptunium           
         O         Oxygen    
         Os        Osmium    
         P         Phosphorus          
         Pd        Palladium           
         Po        Polonium  
         Pb        Lead      
         Pt        Platinum  
         Pr        Praseodymium        
         Pm        Promethium          
         Pu        Plutonium           
         Pa        Protactinium        
         Ra        Radium    
         Rb        Rubidium  
         Re        Rhenium   
         Rf        Rutherfordium       
         Rh        Rhodium   
         Rn        Radon     
         Ru        Ruthenium           
         S         Sulfur    
         Sb        Antimony  
         Sc        Scandium  
         Se        Selenium  
         Sg        Seaborgium          
         Si        Silicon   
         Sm        Samarium  
         Sn        Tin       
         Sr        Strontium           
         Ta        Tantalum  
         Tb        Terbium   
         Tc        Technetium          
         Te        Tellurium           
         Th        Thorium   
         Ti        Titanium  
         Tl        Thallium  
         Tm        Thulium   
         U         Uranium   
         Uub       Ununbium  
         Uun       Ununnilium          
         Uuu       Ununumium           
         V         Vanadium  
         W         Tungsten  
         Xe        Xenon     
         Y         Yttrium   
         Yb        Ytterbium           
         Zn        Zinc      
         Zr        Zirconium 
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         H         
         D         D         
         H1-       H         
         He        He        
         Li        Li        
         Li1+      Li        
         Be        Be        
         Be2+      Be        
         B         B         
         C         C         
         N         N         
         O         O         
         O1-       O         
         F         F         
         F1-       F         
         Ne        Ne        
         Na        Na        
         Na1+      Na        
         Mg        Mg        
         Mg2+      Mg        
         Al        Al        
         Al3+      Al        
         Si        Si        
         Si4+      Si        
         P         P         
         S         S         
         Cl        Cl        
         Cl1-      Cl        
         Ar        Ar        
         K         K         
         K1+       K         
         Ca        Ca        
         Ca2+      Ca        
         Sc        Sc        
         Sc3+      Sc        
         Ti        Ti        
         Ti2+      Ti        
         Ti3+      Ti        
         Ti4+      Ti        
         V         V         
         V2+       V         
         V3+       V         
         V5+       V         
         Cr        Cr        
         Cr2+      Cr        
         Cr3+      Cr        
         Mn        Mn        
         Mn2+      Mn        
         Mn3+      Mn        
         Mn4+      Mn        
         Fe        Fe        
         Fe2+      Fe        
         Fe3+      Fe        
         Co        Co        
         Co2+      Co        
         Co3+      Co        
         Ni        Ni        
         Ni2+      Ni        
         Ni3+      Ni        
         Cu        Cu        
         Cu1+      Cu        
         Cu2+      Cu        
         Zn        Zn        
         Zn2+      Zn        
         Ga        Ga        
         Ga3+      Ga        
         Ge        Ge        
         Ge4+      Ge        
         As        As        
         Se        Se        
         Br        Br        
         Br1-      Br        
         Kr        Kr        
         Rb        Rb        
         Rb1+      Rb        
         Sr        Sr        
         Sr2+      Sr        
         Y         Y         
         Y3+       Y         
         Zr        Zr        
         Zr4+      Zr        
         Nb        Nb        
         Nb3+      Nb        
         Nb5+      Nb        
         Mo        Mo        
         Mo3+      Mo        
         Mo5+      Mo        
         Mo6+      Mo        
         Tc        Tc        
         Ru        Ru        
         Ru3+      Ru        
         Ru4+      Ru        
         Rh        Rh        
         Rh3+      Rh        
         Rh4+      Rh        
         Pd        Pd        
         Pd2+      Pd        
         Pd4+      Pd        
         Ag        Ag        
         Ag1+      Ag        
         Ag2+      Ag        
         Cd        Cd        
         Cd2+      Cd        
         In        In        
         In3+      In        
         Sn        Sn        
         Sn2+      Sn        
         Sn4+      Sn        
         Sb        Sb        
         Sb3+      Sb        
         Sb5+      Sb        
         Te        Te        
         I         I         
         I1-       I         
         Xe        Xe        
         Cs        Cs        
         Cs1+      Cs        
         Ba        Ba        
         Ba2+      Ba        
         La        La        
         La3+      La        
         Ce        Ce        
         Ce3+      Ce        
         Ce4+      Ce        
         Pr        Pr        
         Pr3+      Pr        
         Pr4+      Pr        
         Nd        Nd        
         Nd3+      Nd        
         Pm        Pm        
         Sm        Sm        
         Sm3+      Sm        
         Eu        Eu        
         Eu2+      Eu        
         Eu3+      Eu        
         Gd        Gd        
         Gd3+      Gd        
         Tb        Tb        
         Tb3+      Tb        
         Dy        Dy        
         Dy3+      Dy        
         Ho        Ho        
         Ho3+      Ho        
         Er        Er        
         Er3+      Er        
         Tm        Tm        
         Tm3+      Tm        
         Yb        Yb        
         Yb2+      Yb        
         Yb3+      Yb        
         Lu        Lu        
         Lu3+      Lu        
         Hf        Hf        
         Hf4+      Hf        
         Ta        Ta        
         Ta5+      Ta        
         W         W         
         W6+       W         
         Re        Re        
         Os        Os        
         Os4+      Os        
         Ir        Ir        
         Ir3+      Ir        
         Ir4+      Ir        
         Pt        Pt        
         Pt2+      Pt        
         Pt4+      Pt        
         Au        Au        
         Au1+      Au        
         Au3+      Au        
         Hg        Hg        
         Hg1+      Hg        
         Hg2+      Hg        
         Tl        Tl        
         TL1+      Tl        
         Tl3+      Tl        
         Pb        Pb        
         Pb2+      Pb        
         Pb4+      Pb        
         Bi        Bi        
         Bi3+      Bi        
         Bi5+      Bi        
         Po        Po        
         At        At        
         Rn        Rn        
         Fr        Fr        
         Ra        Ra        
         Ra2+      Ra        
         Ac        Ac        
         Ac3+      Ac        
         Th        Th        
         Th4+      Th        
         Pa        Pa        
         U         U         
         U3+       U         
         U4+       U         
         U6+       U         
         Np        Np        
         Np3+      Np        
         Np4+      Np        
         Np6+      Np        
         Pu        Pu        
         Pu3+      Pu        
         Pu4+      Pu        
         Pu6+      Pu        
         Am        Am        
         Cm        Cm        
         Bk        Bk        
         Cf        Cf 

save_


save__atom_type.key

_definition.id                          '_atom_type.key'
loop_
  _alias.definition_id
         '_atom_type.key' 
_definition.update                      2012-11-20
_description.text                       
;
     Value is a unique key to a set of ATOM_TYPE items
     in a looped list.
;
_name.category_id                       atom_type
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _atom_type.key = _atom_type.symbol'

save_


save__atom_type.number_in_cell

_definition.id                          '_atom_type.number_in_cell'
loop_
  _alias.definition_id
         '_atom_type.number_in_cell'   
         '_atom_type_number_in_cell' 
_definition.update                      2013-01-28
_description.text                       
;
     Total number of atoms of this atom type in the unit cell.
;
_name.category_id                       atom_type
_name.object_id                         number_in_cell
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0:
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    With t as atom_type
 
    cnt =  0.
 
    Loop a  as  atom_site  {
 
       if ( a.type_symbol == t.symbol ) {
 
          cnt +=  a.occupancy * a.site_symmetry_multiplicity
    }  }
    _atom_type.number_in_cell =  cnt
; 

save_


save__atom_type.oxidation_number

_definition.id                          '_atom_type.oxidation_number'
loop_
  _alias.definition_id
         '_atom_type.oxidation_number'           
         '_atom_type_oxidation_number' 
_definition.update                      2012-11-20
_description.text                       
;
     Formal oxidation state of this atom type in the structure.
;
_name.category_id                       atom_type
_name.object_id                         oxidation_number
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Integer
_enumeration.range                      -8:8
_enumeration.default                    0

save_


save__atom_type.radius_bond

_definition.id                          '_atom_type.radius_bond'
loop_
  _alias.definition_id
         '_atom_type.radius_bond'      
         '_atom_type_radius_bond' 
_definition.update                      2012-11-20
_description.text                       
;
     The effective intra-molecular bonding radius of this atom type.
;
_name.category_id                       atom_type
_name.object_id                         radius_bond
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.def_index_id               '_atom_type.symbol'
_enumeration.range                      0.0:5.0
_units.code                             angstroms
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         0.37      
         D         0.37      
         H1-       0.37      
         He        0.40      
         Li        1.23      
         Li1+      1.23      
         Be        0.89      
         Be2+      0.89      
         B         0.80      
         C         0.77      
         N         0.74      
         O         0.74      
         O1-       0.74      
         F         0.72      
         F1-       0.72      
         Ne        0.72      
         Na        1.57      
         Na1+      1.57      
         Mg        1.36      
         Mg2+      1.36      
         Al        1.25      
         Al3+      1.25      
         Si        1.17      
         Si4+      1.17      
         P         1.10      
         S         1.04      
         Cl        0.99      
         Cl1-      0.99      
         Ar        1.00      
         K         2.03      
         K1+       2.03      
         Ca        1.74      
         Ca2+      1.74      
         Sc        1.44      
         Sc3+      1.44      
         Ti        1.35      
         Ti2+      1.35      
         Ti3+      1.35      
         Ti4+      1.35      
         V         1.22      
         V2+       1.22      
         V3+       1.22      
         V5+       1.22      
         Cr        1.17      
         Cr2+      1.17      
         Cr3+      1.17      
         Mn        1.17      
         Mn2+      1.17      
         Mn3+      1.17      
         Mn4+      1.17      
         Fe        1.17      
         Fe2+      1.17      
         Fe3+      1.17      
         Co        1.16      
         Co2+      1.16      
         Co3+      1.16      
         Ni        1.15      
         Ni2+      1.15      
         Ni3+      1.15      
         Cu        1.17      
         Cu1+      1.17      
         Cu2+      1.17      
         Zn        1.25      
         Zn2+      1.25      
         Ga        1.25      
         Ga3+      1.25      
         Ge        1.22      
         Ge4+      1.22      
         As        1.21      
         Se        1.17      
         Br        1.14      
         Br1-      1.14      
         Kr        1.14      
         Rb        2.16      
         Rb1+      2.16      
         Sr        1.91      
         Sr2+      1.91      
         Y         1.62      
         Y3+       1.62      
         Zr        1.45      
         Zr4+      1.45      
         Nb        1.34      
         Nb3+      1.34      
         Nb5+      1.34      
         Mo        1.29      
         Mo3+      1.29      
         Mo5+      1.29      
         Mo6+      1.29      
         Tc        1.27      
         Ru        1.24      
         Ru3+      1.24      
         Ru4+      1.24      
         Rh        1.25      
         Rh3+      1.25      
         Rh4+      1.25      
         Pd        1.28      
         Pd2+      1.28      
         Pd4+      1.28      
         Ag        1.34      
         Ag1+      1.34      
         Ag2+      1.34      
         Cd        1.41      
         Cd2+      1.41      
         In        1.50      
         In3+      1.50      
         Sn        1.41      
         Sn2+      1.41      
         Sn4+      1.41      
         Sb        1.41      
         Sb3+      1.41      
         Sb5+      1.41      
         Te        1.37      
         I         1.33      
         I1-       1.33      
         Xe        1.33      
         Cs        2.35      
         Cs1+      2.35      
         Ba        1.98      
         Ba2+      1.98      
         La        1.69      
         La3+      1.69      
         Ce        1.65      
         Ce3+      1.65      
         Ce4+      1.65      
         Pr        1.65      
         Pr3+      1.65      
         Pr4+      1.65      
         Nd        1.64      
         Nd3+      1.64      
         Pm        1.63      
         Sm        1.66      
         Sm3+      1.66      
         Eu        1.85      
         Eu2+      1.85      
         Eu3+      1.85      
         Gd        1.61      
         Gd3+      1.61      
         Tb        1.59      
         Tb3+      1.59      
         Dy        1.59      
         Dy3+      1.59      
         Ho        1.58      
         Ho3+      1.58      
         Er        1.57      
         Er3+      1.57      
         Tm        1.56      
         Tm3+      1.56      
         Yb        1.70      
         Yb2+      1.70      
         Yb3+      1.70      
         Lu        1.56      
         Lu3+      1.56      
         Hf        1.44      
         Hf4+      1.44      
         Ta        1.34      
         Ta5+      1.34      
         W         1.30      
         W6+       1.30      
         Re        1.28      
         Os        1.26      
         Os4+      1.26      
         Ir        1.26      
         Ir3+      1.26      
         Ir4+      1.26      
         Pt        1.29      
         Pt2+      1.29      
         Pt4+      1.29      
         Au        1.34      
         Au1+      1.34      
         Au3+      1.34      
         Hg        1.44      
         Hg1+      1.44      
         Hg2+      1.44      
         Tl        1.55      
         TL1+      1.55      
         Tl3+      1.55      
         Pb        1.54      
         Pb2+      1.54      
         Pb4+      1.54      
         Bi        1.52      
         Bi3+      1.52      
         Bi5+      1.52      
         Po        1.53      
         At        1.53      
         Rn        1.53      
         Fr        1.53      
         Ra        1.53      
         Ra2+      1.53      
         Ac        1.53      
         Ac3+      1.53      
         Th        1.65      
         Th4+      1.65      
         Pa        1.53      
         U         1.42      
         U3+       1.42      
         U4+       1.42      
         U6+       1.42      
         Np        1.42      
         Np3+      1.42      
         Np4+      1.42      
         Np6+      1.42      
         Pu        1.42      
         Pu3+      1.42      
         Pu4+      1.42      
         Pu6+      1.42      
         Am        1.42      
         Cm        1.42      
         Bk        1.42      
         Cf        1.42 

save_


save__atom_type.radius_contact

_definition.id                          '_atom_type.radius_contact'
loop_
  _alias.definition_id
         '_atom_type.radius_contact'   
         '_atom_type_radius_contact' 
_definition.update                      2012-11-20
_description.text                       
;
     The effective inter-molecular bonding radius of this atom type.
;
_name.category_id                       atom_type
_name.object_id                         radius_contact
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:5.0
_units.code                             angstroms
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     _atom_type.radius_contact =  _atom_type.radius_bond + 1.25
; 

save_


save__atom_type.symbol

_definition.id                          '_atom_type.symbol'
loop_
  _alias.definition_id
         '_atom_type.symbol'           
         '_atom_type_symbol' 
_definition.update                      2012-12-21
_description.text                       
;
     The identity of the atom specie(s) representing this atom type.
     Normally this code is the element symbol followed by the charge
     if there is one. The symbol may be composed of any character except
     an underline or a blank, with the proviso that digits designate an
     oxidation state and must be followed by a + or - character.
;
_name.category_id                       atom_type
_name.object_id                         symbol
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         Mg        
         Cu2+      
         dummy     
         FeNi 

save_


save_ATOM_TYPE_SCAT

_definition.id                          ATOM_TYPE_SCAT
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to describe atomic scattering
     information used in crystallographic structure studies.
;
_name.category_id                       ATOM_TYPE
_name.object_id                         ATOM_TYPE_SCAT
_category.key_id                        '_atom_type_scat.key'
_category.key_list ['_atom_type_scat.symbol']

save_


save__atom_type_scat.Cromer_Mann_a1

_definition.id                          '_atom_type_scat.Cromer_Mann_a1'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_a1'        
         '_atom_type_scat_Cromer_Mann_a1'        
         '_atom_type.scat_Cromer_Mann_a1' 
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_a1
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .493002   
         D         .493002   
         H1-       .897661   
         He        0.8734    
         Li        1.1282    
         Li1+      .6968     
         Be        1.5919    
         Be2+      6.2603    
         B         2.0545    
         C         2.31      
         N         12.2126   
         O         3.0485    
         O1-       4.1916    
         F         3.5392    
         F1-       3.6322    
         Ne        3.9553    
         Na        4.7626    
         Na1+      3.2565    
         Mg        5.4204    
         Mg2+      3.4988    
         Al        6.4202    
         Al3+      4.17448   
         Si        6.2915    
         Si4+      4.43918   
         P         6.4345    
         S         6.9053    
         Cl        11.4604   
         Cl1-      18.2915   
         Ar        7.4845    
         K         8.2186    
         K1+       7.9578    
         Ca        8.6266    
         Ca2+      15.6348   
         Sc        9.189     
         Sc3+      13.4008   
         Ti        9.7595    
         Ti2+      9.11423   
         Ti3+      17.7344   
         Ti4+      19.5114   
         V         10.2971   
         V2+       10.106    
         V3+       9.43141   
         V5+       15.6887   
         Cr        10.6406   
         Cr2+      9.54034   
         Cr3+      9.6809    
         Mn        11.2819   
         Mn2+      10.8061   
         Mn3+      9.84521   
         Mn4+      9.96253   
         Fe        11.7695   
         Fe2+      11.0424   
         Fe3+      11.1764   
         Co        12.2841   
         Co2+      11.2296   
         Co3+      10.338    
         Ni        12.8376   
         Ni2+      11.4166   
         Ni3+      10.7806   
         Cu        13.338    
         Cu1+      11.9475   
         Cu2+      11.8168   
         Zn        14.0743   
         Zn2+      11.9719   
         Ga        15.2354   
         Ga3+      12.692    
         Ge        16.0816   
         Ge4+      12.9172   
         As        16.6723   
         Se        17.0006   
         Br        17.1789   
         Br1-      17.1718   
         Kr        17.3555   
         Rb        17.1784   
         Rb1+      17.5816   
         Sr        17.5663   
         Sr2+      18.0874   
         Y         17.776    
         Y3+       17.9268   
         Zr        17.8765   
         Zr4+      18.1668   
         Nb        17.6142   
         Nb3+      19.8812   
         Nb5+      17.9163   
         Mo        3.7025    
         Mo3+      21.1664   
         Mo5+      21.0149   
         Mo6+      17.8871   
         Tc        19.1301   
         Ru        19.2674   
         Ru3+      18.5638   
         Ru4+      18.5003   
         Rh        19.2957   
         Rh3+      18.8785   
         Rh4+      18.8545   
         Pd        19.3319   
         Pd2+      19.1701   
         Pd4+      19.2493   
         Ag        19.2808   
         Ag1+      19.1812   
         Ag2+      19.1643   
         Cd        19.2214   
         Cd2+      19.1514   
         In        19.1624   
         In3+      19.1045   
         Sn        19.1889   
         Sn2+      19.1094   
         Sn4+      18.9333   
         Sb        19.6418   
         Sb3+      18.9755   
         Sb5+      19.8685   
         Te        19.9644   
         I         20.1472   
         I1-       20.2332   
         Xe        20.2933   
         Cs        20.3892   
         Cs1+      20.3524   
         Ba        20.3361   
         Ba2+      20.1807   
         La        20.578    
         La3+      20.2489   
         Ce        21.1671   
         Ce3+      20.8036   
         Ce4+      20.3235   
         Pr        22.044    
         Pr3+      21.3727   
         Pr4+      20.9413   
         Nd        22.6845   
         Nd3+      21.961    
         Pm        23.3405   
         Sm        24.0042   
         Sm3+      23.1504   
         Eu        24.6274   
         Eu2+      24.0063   
         Eu3+      23.7497   
         Gd        25.0709   
         Gd3+      24.3466   
         Tb        25.8976   
         Tb3+      24.9559   
         Dy        26.507    
         Dy3+      25.5395   
         Ho        26.9049   
         Ho3+      26.1296   
         Er        27.6563   
         Er3+      26.722    
         Tm        28.1819   
         Tm3+      27.3083   
         Yb        28.6641   
         Yb2+      28.1209   
         Yb3+      27.8917   
         Lu        28.9476   
         Lu3+      28.4628   
         Hf        29.144    
         Hf4+      28.8131   
         Ta        29.2024   
         Ta5+      29.1587   
         W         29.0818   
         W6+       29.4936   
         Re        28.7621   
         Os        28.1894   
         Os4+      30.419    
         Ir        27.3049   
         Ir3+      30.4156   
         Ir4+      30.7058   
         Pt        27.0059   
         Pt2+      29.8429   
         Pt4+      30.9612   
         Au        16.8819   
         Au1+      28.0109   
         Au3+      30.6886   
         Hg        20.6809   
         Hg1+      25.0853   
         Hg2+      29.5641   
         Tl        27.5446   
         TL1+      21.3985   
         Tl3+      30.8695   
         Pb        31.0617   
         Pb2+      21.7886   
         Pb4+      32.1244   
         Bi        33.3689   
         Bi3+      21.8053   
         Bi5+      33.5364   
         Po        34.6726   
         At        35.3163   
         Rn        35.5631   
         Fr        35.9299   
         Ra        35.7630   
         Ra2+      35.2150   
         Ac        35.6597   
         Ac3+      35.1736   
         Th        35.5645   
         Th4+      35.1007   
         Pa        35.8847   
         U         36.0228   
         U3+       35.5747   
         U4+       35.3715   
         U6+       34.8509   
         Np        36.1874   
         Np3+      35.7074   
         Np4+      35.5103   
         Np6+      35.0136   
         Pu        36.5254   
         Pu3+      35.8400   
         Pu4+      35.6493   
         Pu6+      35.1736   
         Am        36.6706   
         Cm        36.6488   
         Bk        36.7881   
         Cf        36.9185 

save_


save__atom_type_scat.Cromer_Mann_a2

_definition.id                          '_atom_type_scat.Cromer_Mann_a2'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_a2'        
         '_atom_type_scat_Cromer_Mann_a2'        
         '_atom_type.scat_Cromer_Mann_a2' 
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_a2
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .322912   
         D         .322912   
         H1-       .565616   
         He        0.6309    
         Li        .7508     
         Li1+      .7888     
         Be        1.1278    
         Be2+      .8849     
         B         1.3326    
         C         1.02      
         N         3.1322    
         O         2.2868    
         O1-       1.63969   
         F         2.6412    
         F1-       3.51057   
         Ne        3.1125    
         Na        3.1736    
         Na1+      3.9362    
         Mg        2.1735    
         Mg2+      3.8378    
         Al        1.9002    
         Al3+      3.3876    
         Si        3.0353    
         Si4+      3.20345   
         P         4.1791    
         S         5.2034    
         Cl        7.1964    
         Cl1-      7.2084    
         Ar        6.6623    
         K         7.4398    
         K1+       7.4917    
         Ca        7.3873    
         Ca2+      7.9518    
         Sc        7.3679    
         Sc3+      8.0273    
         Ti        7.3558    
         Ti2+      7.62174   
         Ti3+      8.73816   
         Ti4+      8.23473   
         V         7.3511    
         V2+       7.3541    
         V3+       7.7419    
         V5+       8.14208   
         Cr        7.3537    
         Cr2+      7.7509    
         Cr3+      7.81136   
         Mn        7.3573    
         Mn2+      7.362     
         Mn3+      7.87194   
         Mn4+      7.97057   
         Fe        7.3573    
         Fe2+      7.374     
         Fe3+      7.3863    
         Co        7.3409    
         Co2+      7.3883    
         Co3+      7.88173   
         Ni        7.292     
         Ni2+      7.4005    
         Ni3+      7.75868   
         Cu        7.1676    
         Cu1+      7.3573    
         Cu2+      7.11181   
         Zn        7.0318    
         Zn2+      7.3862    
         Ga        6.7006    
         Ga3+      6.69883   
         Ge        6.3747    
         Ge4+      6.70003   
         As        6.0701    
         Se        5.8196    
         Br        5.2358    
         Br1-      6.3338    
         Kr        6.7286    
         Rb        9.6435    
         Rb1+      7.6598    
         Sr        9.8184    
         Sr2+      8.1373    
         Y         10.2946   
         Y3+       9.1531    
         Zr        10.948    
         Zr4+      10.0562   
         Nb        12.0144   
         Nb3+      18.0653   
         Nb5+      13.3417   
         Mo        17.2356   
         Mo3+      18.2017   
         Mo5+      18.0992   
         Mo6+      11.175    
         Tc        11.0948   
         Ru        12.9182   
         Ru3+      13.2885   
         Ru4+      13.1787   
         Rh        14.3501   
         Rh3+      14.1259   
         Rh4+      13.9806   
         Pd        15.5017   
         Pd2+      15.2096   
         Pd4+      14.79     
         Ag        16.6885   
         Ag1+      15.9719   
         Ag2+      16.2456   
         Cd        17.6444   
         Cd2+      17.2535   
         In        18.5596   
         In3+      18.1108   
         Sn        19.1005   
         Sn2+      19.0548   
         Sn4+      19.7131   
         Sb        19.0455   
         Sb3+      18.933    
         Sb5+      19.0302   
         Te        19.0138   
         I         18.9949   
         I1-       18.997    
         Xe        19.0298   
         Cs        19.1062   
         Cs1+      19.1278   
         Ba        19.297    
         Ba2+      19.1136   
         La        19.599    
         La3+      19.3763   
         Ce        19.7695   
         Ce3+      19.559    
         Ce4+      19.8186   
         Pr        19.6697   
         Pr3+      19.7491   
         Pr4+      20.0539   
         Nd        19.6847   
         Nd3+      19.9339   
         Pm        19.6095   
         Sm        19.4258   
         Sm3+      20.2599   
         Eu        19.0886   
         Eu2+      19.9504   
         Eu3+      20.3745   
         Gd        19.0798   
         Gd3+      20.4208   
         Tb        18.2185   
         Tb3+      20.3271   
         Dy        17.6383   
         Dy3+      20.2861   
         Ho        17.294    
         Ho3+      20.0994   
         Er        16.4285   
         Er3+      19.7748   
         Tm        15.8851   
         Tm3+      19.332    
         Yb        15.4345   
         Yb2+      17.6817   
         Yb3+      18.7614   
         Lu        15.2208   
         Lu3+      18.121    
         Hf        15.1726   
         Hf4+      18.4601   
         Ta        15.2293   
         Ta5+      18.8407   
         W         15.43     
         W6+       19.3763   
         Re        15.7189   
         Os        16.155    
         Os4+      15.2637   
         Ir        16.7296   
         Ir3+      15.862    
         Ir4+      15.5512   
         Pt        17.7639   
         Pt2+      16.7224   
         Pt4+      15.9829   
         Au        18.5913   
         Au1+      17.8204   
         Au3+      16.9029   
         Hg        19.0417   
         Hg1+      18.4973   
         Hg2+      18.06     
         Tl        19.1584   
         TL1+      20.4723   
         Tl3+      18.3841   
         Pb        13.0637   
         Pb2+      19.5682   
         Pb4+      18.8003   
         Bi        12.951    
         Bi3+      19.5026   
         Bi5+      25.0946   
         Po        15.4733   
         At        19.0211   
         Rn        21.2816   
         Fr        23.0547   
         Ra        22.9064   
         Ra2+      21.6700   
         Ac        23.1032   
         Ac3+      22.1112   
         Th        23.4219   
         Th4+      22.4418   
         Pa        23.2948   
         U         23.4128   
         U3+       22.5259   
         U4+       22.5326   
         U6+       22.7584   
         Np        23.5964   
         Np3+      22.6130   
         Np4+      22.5787   
         Np6+      22.7286   
         Pu        23.8083   
         Pu3+      22.7169   
         Pu4+      22.6460   
         Pu6+      22.7181   
         Am        24.0992   
         Cm        24.4096   
         Bk        24.7736   
         Cf        25.1995 

save_


save__atom_type_scat.Cromer_Mann_a3

_definition.id                          '_atom_type_scat.Cromer_Mann_a3'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_a3'        
         '_atom_type_scat_Cromer_Mann_a3'        
         '_atom_type.scat_Cromer_Mann_a3' 
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_a3
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .140191   
         D         .140191   
         H1-       .415815   
         He        0.3112    
         Li        .6175     
         Li1+      .3414     
         Be        .5391     
         Be2+      .7993     
         B         1.0979    
         C         1.5886    
         N         2.0125    
         O         1.5463    
         O1-       1.52673   
         F         1.517     
         F1-       1.26064   
         Ne        1.4546    
         Na        1.2674    
         Na1+      1.3998    
         Mg        1.2269    
         Mg2+      1.3284    
         Al        1.5936    
         Al3+      1.20296   
         Si        1.9891    
         Si4+      1.19453   
         P         1.78      
         S         1.4379    
         Cl        6.2556    
         Cl1-      6.5337    
         Ar        0.6539    
         K         1.0519    
         K1+       6.359     
         Ca        1.5899    
         Ca2+      8.4372    
         Sc        1.6409    
         Sc3+      1.65943   
         Ti        1.6991    
         Ti2+      2.2793    
         Ti3+      5.25691   
         Ti4+      2.01341   
         V         2.0703    
         V2+       2.2884    
         V3+       2.15343   
         V5+       2.03081   
         Cr        3.324     
         Cr2+      3.58274   
         Cr3+      2.87603   
         Mn        3.0193    
         Mn2+      3.5268    
         Mn3+      3.56531   
         Mn4+      2.76067   
         Fe        3.5222    
         Fe2+      4.1346    
         Fe3+      3.3948    
         Co        4.0034    
         Co2+      4.7393    
         Co3+      4.76795   
         Ni        4.4438    
         Ni2+      5.3442    
         Ni3+      5.22746   
         Cu        5.6158    
         Cu1+      6.2455    
         Cu2+      5.78135   
         Zn        5.1652    
         Zn2+      6.4668    
         Ga        4.3591    
         Ga3+      6.06692   
         Ge        3.7068    
         Ge4+      6.06791   
         As        3.4313    
         Se        3.9731    
         Br        5.6377    
         Br1-      5.5754    
         Kr        5.5493    
         Rb        5.1399    
         Rb1+      5.8981    
         Sr        5.422     
         Sr2+      2.5654    
         Y         5.72629   
         Y3+       1.76795   
         Zr        5.41732   
         Zr4+      1.01118   
         Nb        4.04183   
         Nb3+      11.0177   
         Nb5+      10.799    
         Mo        12.8876   
         Mo3+      11.7423   
         Mo5+      11.4632   
         Mo6+      6.57891   
         Tc        4.64901   
         Ru        4.86337   
         Ru3+      9.32602   
         Ru4+      4.71304   
         Rh        4.73425   
         Rh3+      3.32515   
         Rh4+      2.53464   
         Pd        5.29537   
         Pd2+      4.32234   
         Pd4+      2.89289   
         Ag        4.8045    
         Ag1+      5.27475   
         Ag2+      4.3709    
         Cd        4.461     
         Cd2+      4.47128   
         In        4.2948    
         In3+      3.78897   
         Sn        4.4585    
         Sn2+      4.5648    
         Sn4+      3.4182    
         Sb        5.0371    
         Sb3+      5.10789   
         Sb5+      2.41253   
         Te        6.14487   
         I         7.5138    
         I1-       7.8069    
         Xe        8.9767    
         Cs        10.662    
         Cs1+      10.2821   
         Ba        10.888    
         Ba2+      10.9054   
         La        11.3727   
         La3+      11.6323   
         Ce        11.8513   
         Ce3+      11.9369   
         Ce4+      12.1233   
         Pr        12.3856   
         Pr3+      12.1329   
         Pr4+      12.4668   
         Nd        12.774    
         Nd3+      12.12     
         Pm        13.1235   
         Sm        13.4396   
         Sm3+      11.9202   
         Eu        13.7603   
         Eu2+      11.8034   
         Eu3+      11.8509   
         Gd        13.8518   
         Gd3+      11.8708   
         Tb        14.3167   
         Tb3+      12.2471   
         Dy        14.5596   
         Dy3+      11.9812   
         Ho        14.5583   
         Ho3+      11.9788   
         Er        14.9779   
         Er3+      12.1506   
         Tm        15.1542   
         Tm3+      12.3339   
         Yb        15.3087   
         Yb2+      13.3335   
         Yb3+      12.6072   
         Lu        15.1      
         Lu3+      12.8429   
         Hf        14.7586   
         Hf4+      12.7285   
         Ta        14.5135   
         Ta5+      12.8268   
         W         14.4327   
         W6+       13.0544   
         Re        14.5564   
         Os        14.9305   
         Os4+      14.7458   
         Ir        15.6115   
         Ir3+      13.6145   
         Ir4+      14.2326   
         Pt        15.7131   
         Pt2+      13.2153   
         Pt4+      13.7348   
         Au        25.5582   
         Au1+      14.3359   
         Au3+      12.7801   
         Hg        21.6575   
         Hg1+      16.8883   
         Hg2+      12.8374   
         Tl        15.538    
         TL1+      18.7478   
         Tl3+      11.9328   
         Pb        18.442    
         Pb2+      19.1406   
         Pb4+      12.0175   
         Bi        16.5877   
         Bi3+      19.1053   
         Bi5+      19.2497   
         Po        13.1138   
         At        9.49887   
         Rn        8.0037    
         Fr        12.1439   
         Ra        12.4739   
         Ra2+      7.91342   
         Ac        12.5977   
         Ac3+      8.19216   
         Th        12.7473   
         Th4+      9.78554   
         Pa        14.1891   
         U         14.9491   
         U3+       12.2165   
         U4+       12.0291   
         U6+       14.0099   
         Np        15.6402   
         Np3+      12.9898   
         Np4+      12.7766   
         Np6+      14.3884   
         Pu        16.7707   
         Pu3+      13.5807   
         Pu4+      13.3595   
         Pu6+      14.7635   
         Am        17.3415   
         Cm        17.3990   
         Bk        17.8919   
         Cf        18.3317 

save_


save__atom_type_scat.Cromer_Mann_a4

_definition.id                          '_atom_type_scat.Cromer_Mann_a4'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_a4'        
         '_atom_type_scat_Cromer_Mann_a4'        
         '_atom_type.scat_Cromer_Mann_a4' 
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_a4
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .04081    
         D         .04081    
         H1-       .116973   
         He        0.178     
         Li        .4653     
         Li1+      .1563     
         Be        .7029     
         Be2+      .1647     
         B         .7068     
         C         .865      
         N         1.1663    
         O         .867      
         O1-       -20.307   
         F         1.0243    
         F1-       .940706   
         Ne        1.1251    
         Na        1.1128    
         Na1+      1.0032    
         Mg        2.3073    
         Mg2+      .8497     
         Al        1.9646    
         Al3+      .528137   
         Si        1.541     
         Si4+      .41653    
         P         1.4908    
         S         1.5863    
         Cl        1.6455    
         Cl1-      2.3386    
         Ar        1.6442    
         K         .8659     
         K1+       1.1915    
         Ca        1.0211    
         Ca2+      .8537     
         Sc        1.468     
         Sc3+      1.57936   
         Ti        1.9021    
         Ti2+      .087899   
         Ti3+      1.92134   
         Ti4+      1.5208    
         V         2.0571    
         V2+       .0223     
         V3+       .016865   
         V5+       -9.576    
         Cr        1.4922    
         Cr2+      .509107   
         Cr3+      .113575   
         Mn        2.2441    
         Mn2+      .2184     
         Mn3+      .323613   
         Mn4+      .054447   
         Fe        2.3045    
         Fe2+      .4399     
         Fe3+      .0724     
         Co        2.3488    
         Co2+      .7108     
         Co3+      .725591   
         Ni        2.38      
         Ni2+      .9773     
         Ni3+      .847114   
         Cu        1.6735    
         Cu1+      1.5578    
         Cu+       1.14523   
         Zn        2.41      
         Zn2+      1.394     
         Ga        2.9623    
         Ga3+      1.0066    
         Ge        3.683     
         Ge4+      .859041   
         As        4.2779    
         Se        4.3543    
         Br        3.9851    
         Br1-      3.7272    
         Kr        3.5375    
         Rb        1.5292    
         Rb1+      2.7817    
         Sr        2.6694    
         Sr2+      -34.193   
         Y         3.26588   
         Y3+       -33.108   
         Zr        3.65721   
         Zr4+      -2.6479   
         Nb        3.53346   
         Nb3+      1.94715   
         Nb5+      .337905   
         Mo        3.7429    
         Mo3+      2.30951   
         Mo5+      .740625   
         Mo6+      0.        
         Tc        2.71263   
         Ru        1.56756   
         Ru3+      3.00964   
         Ru4+      2.18535   
         Rh        1.28918   
         Rh3+      -6.1989   
         Rh4+      -5.6526   
         Pd        .605844   
         Pd2+      0.        
         Pd4+      -7.9492   
         Ag        1.0463    
         Ag1+      .357534   
         Ag2+      0.        
         Cd        1.6029    
         Cd2+      0.        
         In        2.0396    
         In3+      0.        
         Sn        2.4663    
         Sn2+      .487      
         Sn4+      .0193     
         Sb        2.6827    
         Sb3+      .288753   
         Sb5+      0.        
         Te        2.5239    
         I         2.2735    
         I1-       2.8868    
         Xe        1.99      
         Cs        1.4953    
         Cs1+      .9615     
         Ba        2.6959    
         Ba2+      .773634   
         La        3.28719   
         La3+      .336048   
         Ce        3.33049   
         Ce3+      .612376   
         Ce4+      .144583   
         Pr        2.82428   
         Pr3+      .97518    
         Pr4+      .296689   
         Nd        2.85137   
         Nd3+      1.51031   
         Pm        2.87516   
         Sm        2.89604   
         Sm3+      2.71488   
         Eu        2.9227    
         Eu2+      3.87243   
         Eu3+      3.26503   
         Gd        3.54545   
         Gd3+      3.7149    
         Tb        2.95354   
         Tb3+      3.773     
         Dy        2.96577   
         Dy3+      4.50073   
         Ho        3.63837   
         Ho3+      4.93676   
         Er        2.98233   
         Er3+      5.17379   
         Tm        2.98706   
         Tm3+      5.38348   
         Yb        2.98963   
         Yb2+      5.14657   
         Yb3+      5.47647   
         Lu        3.71601   
         Lu3+      5.59415   
         Hf        4.30013   
         Hf4+      5.59927   
         Ta        4.76492   
         Ta5+      5.38695   
         W         5.11982   
         W6+       5.06412   
         Re        5.44174   
         Os        5.67589   
         Os4+      5.06795   
         Ir        5.83377   
         Ir3+      5.82008   
         Ir4+      5.53672   
         Pt        5.7837    
         Pt2+      6.35234   
         Pt4+      5.92034   
         Au        5.86      
         Au1+      6.58077   
         Au3+      6.52354   
         Hg        5.9676    
         Hg1+      6.48216   
         Hg2+      6.89912   
         Tl        5.52593   
         TL1+      6.82847   
         Tl3+      7.00574   
         Pb        5.9696    
         Pb2+      7.01107   
         Pb4+      6.96886   
         Bi        6.4692    
         Bi3+      7.10295   
         Bi5+      6.91555   
         Po        7.02588   
         At        7.42518   
         Rn        7.4433    
         Fr        2.11253   
         Ra        3.21097   
         Ra2+      7.65078   
         Ac        4.08655   
         Ac3+      7.05545   
         Th        4.80703   
         Th4+      5.29444   
         Pa        4.17287   
         U         4.1880    
         U3+       5.37073   
         U4+       4.79840   
         U6+       1.21457   
         Np        4.18550   
         Np3+      5.43227   
         Np4+      4.92159   
         Np6+      1.75669   
         Pu        3.47947   
         Pu3+      5.66016   
         Pu4+      5.18831   
         Pu6+      2.28678   
         Am        3.49331   
         Cm        4.21665   
         Bk        4.23284   
         Cf        4.24391 

save_


save__atom_type_scat.Cromer_Mann_b1

_definition.id                          '_atom_type_scat.Cromer_Mann_b1'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_b1'        
         '_atom_type_scat_Cromer_Mann_b1'        
         '_atom_type.scat_Cromer_Mann_b1' 
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_b1
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         10.5109   
         D         10.5109   
         H1-       53.1368   
         He        9.1037    
         Li        3.9546    
         Li1+      4.6237    
         Be        43.6427   
         Be2+      .0027     
         B         23.2185   
         C         20.8439   
         N         .0057     
         O         13.2771   
         O1-       12.8573   
         F         10.2825   
         F1-       5.27756   
         Ne        8.4042    
         Na        3.285     
         Na1+      2.6671    
         Mg        2.8275    
         Mg2+      2.1676    
         Al        3.0387    
         Al3+      1.93816   
         Si        2.4386    
         Si4+      1.64167   
         P         1.9067    
         S         1.4679    
         Cl        .0104     
         Cl1-      .0066     
         Ar        0.9072    
         K         12.7949   
         K1+       12.6331   
         Ca        10.4421   
         Ca2+      -.0074    
         Sc        9.0213    
         Sc3+      .29854    
         Ti        7.8508    
         Ti2+      7.5243    
         Ti3+      .22061    
         Ti4+      .178847   
         V         6.8657    
         V2+       6.8818    
         V3+       6.39535   
         V5+       .679003   
         Cr        6.1038    
         Cr2+      5.66078   
         Cr3+      5.59463   
         Mn        5.3409    
         Mn2+      5.2796    
         Mn3+      4.91797   
         Mn4+      4.8485    
         Fe        4.7611    
         Fe2+      4.6538    
         Fe3+      4.6147    
         Co        4.2791    
         Co2+      4.1231    
         Co3+      3.90969   
         Ni        3.8785    
         Ni2+      3.6766    
         Ni3+      3.5477    
         Cu        3.5828    
         Cu1+      3.3669    
         Cu2+      3.37484   
         Zn        3.2655    
         Zn2+      2.9946    
         Ga        3.0669    
         Ga3+      2.81262   
         Ge        2.8509    
         Ge4+      2.53718   
         As        2.6345    
         Se        2.4098    
         Br        2.1723    
         Br1-      2.2059    
         Kr        1.9384    
         Rb        1.7888    
         Rb1+      1.7139    
         Sr        1.5564    
         Sr2+      1.4907    
         Y         1.4029    
         Y3+       1.35417   
         Zr        1.27618   
         Zr4+      1.2148    
         Nb        1.18865   
         Nb3+      .019175   
         Nb5+      1.12446   
         Mo        .2772     
         Mo3+      .014734   
         Mo5+      .014345   
         Mo6+      1.03649   
         Tc        .864132   
         Ru        .80852    
         Ru3+      .847329   
         Ru4+      .844582   
         Rh        .751536   
         Rh3+      .764252   
         Rh4+      .760825   
         Pd        .698655   
         Pd2+      .696219   
         Pd4+      .683839   
         Ag        .6446     
         Ag1+      .646179   
         Ag2+      .645643   
         Cd        .5946     
         Cd2+      .597922   
         In        .5476     
         In3+      .551522   
         Sn        5.8303    
         Sn2+      .5036     
         Sn4+      5.764     
         Sb        5.3034    
         Sb3+      .467196   
         Sb5+      5.44853   
         Te        4.81742   
         I         4.347     
         I1-       4.3579    
         Xe        3.9282    
         Cs        3.569     
         Cs1+      3.552     
         Ba        3.216     
         Ba2+      3.21367   
         La        2.94817   
         La3+      2.9207    
         Ce        2.81219   
         Ce3+      2.77691   
         Ce4+      2.65941   
         Pr        2.77393   
         Pr3+      2.6452    
         Pr4+      2.54467   
         Nd        2.66248   
         Nd3+      2.52722   
         Pm        2.5627    
         Sm        2.47274   
         Sm3+      2.31641   
         Eu        2.3879    
         Eu2+      2.27783   
         Eu3+      2.22258   
         Gd        2.25341   
         Gd3+      2.13553   
         Tb        2.24256   
         Tb3+      2.05601   
         Dy        2.1802    
         Dy3+      1.9804    
         Ho        2.07051   
         Ho3+      1.91072   
         Er        2.07356   
         Er3+      1.84659   
         Tm        2.02859   
         Tm3+      1.78711   
         Yb        1.9889    
         Yb2+      1.78503   
         Yb3+      1.73272   
         Lu        1.90182   
         Lu3+      1.68216   
         Hf        1.83262   
         Hf4+      1.59136   
         Ta        1.77333   
         Ta5+      1.50711   
         W         1.72029   
         W6+       1.42755   
         Re        1.67191   
         Os        1.62903   
         Os4+      1.37113   
         Ir        1.59279   
         Ir3+      1.34323   
         Ir4+      1.30923   
         Pt        1.51293   
         Pt2+      1.32927   
         Pt4+      1.24813   
         Au        .4611     
         Au1+      1.35321   
         Au3+      1.2199    
         Hg        .545      
         Hg1+      1.39507   
         Hg2+      1.21152   
         Tl        .65515    
         TL1+      1.4711    
         Tl3+      1.1008    
         Pb        .6902     
         Pb2+      1.3366    
         Pb4+      1.00566   
         Bi        .704      
         Bi3+      1.2356    
         Bi5+      .91654    
         Po        .700999   
         At        .685870   
         Rn        .6631     
         Fr        .646453   
         Ra        .616341   
         Ra2+      .604909   
         Ac        .589092   
         Ac3+      .579689   
         Th        .563359   
         Th4+      .555054   
         Pa        .547751   
         U         .5293     
         U3+       .520480   
         U4+       .516598   
         U6+       .507079   
         Np        .511929   
         Np3+      .502322   
         Np4+      .498626   
         Np6+      .489810   
         Pu        .499384   
         Pu3+      .484938   
         Pu4+      .481422   
         Pu6+      .473204   
         Am        .483629   
         Cm        .465154   
         Bk        .451018   
         Cf        .437533 

save_


save__atom_type_scat.Cromer_Mann_b2

_definition.id                          '_atom_type_scat.Cromer_Mann_b2'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_b2'        
         '_atom_type_scat_Cromer_Mann_b2'        
         '_atom_type.scat_Cromer_Mann_b2' 
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_b2
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         26.1257   
         D         26.1257   
         H1-       15.187    
         He        3.3568    
         Li        1.0524    
         Li1+      1.9557    
         Be        1.8623    
         Be2+      .8313     
         B         1.021     
         C         10.2075   
         N         9.8933    
         O         5.7011    
         O1-       4.17236   
         F         4.2944    
         F1-       14.7353   
         Ne        3.4262    
         Na        8.8422    
         Na1+      6.1153    
         Mg        79.2611   
         Mg2+      4.7542    
         Al        .7426     
         Al3+      4.14553   
         Si        32.3337   
         Si4+      3.43757   
         P         27.157    
         S         22.2151   
         Cl        1.1662    
         Cl1-      1.1717    
         Ar        14.8407   
         K         .7748     
         K1+       .7674     
         Ca        .6599     
         Ca2+      .6089     
         Sc        .5729     
         Sc3+      7.9629    
         Ti        .5        
         Ti2+      .457585   
         Ti3+      7.04716   
         Ti4+      6.67018   
         V         .4385     
         V2+       .4409     
         V3+       .383349   
         V5+       5.40135   
         Cr        .392      
         Cr2+      .344261   
         Cr3+      .334393   
         Mn        .3432     
         Mn2+      .3435     
         Mn3+      .294393   
         Mn4+      .283303   
         Fe        .3072     
         Fe2+      .3053     
         Fe3+      .3005     
         Co        .2784     
         Co2+      .2726     
         Co3+      .238668   
         Ni        .2565     
         Ni2+      .2449     
         Ni3+      .22314    
         Cu        .247      
         Cu1+      .2274     
         Cu2+      .244078   
         Zn        .2333     
         Zn2+      .2031     
         Ga        .2412     
         Ga3+      .22789    
         Ge        .2516     
         Ge4+      .205855   
         As        .2647     
         Se        .2726     
         Br        16.5796   
         Br1-      19.3345   
         Kr        16.5623   
         Rb        17.3151   
         Rb1+      14.7957   
         Sr        14.0988   
         Sr2+      12.6963   
         Y         12.8006   
         Y3+       11.2145   
         Zr        11.916    
         Zr4+      10.1483   
         Nb        11.766    
         Nb3+      1.13305   
         Nb5+      .028781   
         Mo        1.0958    
         Mo3+      1.03031   
         Mo5+      1.02238   
         Mo6+      8.48061   
         Tc        8.14487   
         Ru        8.43467   
         Ru3+      8.37164   
         Ru4+      8.12534   
         Rh        8.21758   
         Rh3+      7.84438   
         Rh4+      7.62436   
         Pd        7.98929   
         Pd2+      7.55573   
         Pd4+      7.14833   
         Ag        7.4726    
         Ag1+      7.19123   
         Ag2+      7.18544   
         Cd        6.9089    
         Cd2+      6.80639   
         In        6.3776    
         In3+      6.3247    
         Sn        .5031     
         Sn2+      5.8378    
         Sn4+      .4655     
         Sb        .4607     
         Sb3+      5.22126   
         Sb5+      .467973   
         Te        .420885   
         I         .3814     
         I1-       .3815     
         Xe        0.344     
         Cs        .3107     
         Cs1+      .3086     
         Ba        .2756     
         Ba2+      .28331    
         La        .244475   
         La3+      .250698   
         Ce        .226836   
         Ce3+      .23154    
         Ce4+      .21885    
         Pr        .222087   
         Pr3+      .214299   
         Pr4+      .202481   
         Nd        .210628   
         Nd3+      .199237   
         Pm        0.202088  
         Sm        .196451   
         Sm3+      .174081   
         Eu        .1942     
         Eu2+      .17353    
         Eu3+      .16394    
         Gd        .181951   
         Gd3+      .155525   
         Tb        .196143   
         Tb3+      .149525   
         Dy        .202172   
         Dy3+      .143384   
         Ho        .19794    
         Ho3+      .139358   
         Er        .223545   
         Er3+      .13729    
         Tm        .238849   
         Tm3+      .136974   
         Yb        .25711    
         Yb2+      .15997    
         Yb3+      .13879    
         Lu        9.98519   
         Lu3+      .142292   
         Hf        9.5999    
         Hf4+      .128903   
         Ta        9.37046   
         Ta5+      .116741   
         W         9.2259    
         W6+       .104621   
         Re        9.09227   
         Os        8.97948   
         Os4+      6.84706   
         Ir        8.86553   
         Ir3+      7.10909   
         Ir4+      6.71983   
         Pt        8.81174   
         Pt2+      7.38979   
         Pt4+      6.60834   
         Au        8.6216    
         Au1+      7.7395    
         Au3+      6.82872   
         Hg        8.4484    
         Hg1+      7.65105   
         Hg2+      7.05639   
         Tl        8.70751   
         TL1+      .517394   
         Tl3+      6.53852   
         Pb        2.3576    
         Pb2+      .488383   
         Pb4+      6.10926   
         Bi        2.9238    
         Bi3+      6.24149   
         Bi5+      .039042   
         Po        3.55078   
         At        3.97458   
         Rn        4.0691    
         Fr        4.17619   
         Ra        3.87135   
         Ra2+      3.57670   
         Ac        3.65155   
         Ac3+      3.41437   
         Th        3.46204   
         Th4+      3.24498   
         Pa        3.41519   
         U         3.3253    
         U3+       3.12293   
         U4+       3.05053   
         U6+       2.89030   
         Np        3.25396   
         Np3+      3.03807   
         Np4+      2.96627   
         Np6+      2.81099   
         Pu        3.26371   
         Pu3+      2.96118   
         Pu4+      2.89020   
         Pu6+      2.73848   
         Am        3.20647   
         Cm        3.08997   
         Bk        3.04619   
         Cf        3.00775 

save_


save__atom_type_scat.Cromer_Mann_b3

_definition.id                          '_atom_type_scat.Cromer_Mann_b3'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_b3'        
         '_atom_type_scat_Cromer_Mann_b3'        
         '_atom_type.scat_Cromer_Mann_b3' 
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_b3
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         3.14236   
         D         3.14236   
         H1-       186.576   
         He        22.9276   
         Li        85.3905   
         Li1+      .6316     
         Be        103.483   
         Be2+      2.2758    
         B         60.3498   
         C         .5687     
         N         28.9975   
         O         .3239     
         O1-       47.0179   
         F         .2615     
         F1-       .442258   
         Ne        0.2306    
         Na        .3136     
         Na1+      .2001     
         Mg        .3808     
         Mg2+      .185      
         Al        31.5472   
         Al3+      .228753   
         Si        .6785     
         Si4+      .2149     
         P         .526      
         S         .2536     
         Cl        18.5194   
         Cl1-      19.5424   
         Ar        43.8983   
         K         213.187   
         K1+       -.002     
         Ca        85.7484   
         Ca2+      10.3116   
         Sc        136.108   
         Sc3+      -.28604   
         Ti        35.6338   
         Ti2+      19.5361   
         Ti3+      -.15762   
         Ti4+      -.29263   
         V         26.8938   
         V2+       20.3004   
         V3+       15.1908   
         V5+       9.97278   
         Cr        20.2626   
         Cr2+      13.3075   
         Cr3+      12.8288   
         Mn        17.8674   
         Mn2+      14.343    
         Mn3+      10.8171   
         Mn4+      10.4852   
         Fe        15.3535   
         Fe2+      12.0546   
         Fe3+      11.6729   
         Co        13.5359   
         Co2+      10.2443   
         Co3+      8.35583   
         Ni        12.1763   
         Ni2+      8.873     
         Ni3+      7.64468   
         Cu        11.3966   
         Cu1+      8.6625    
         Cu2+      7.9876    
         Zn        10.3163   
         Zn2+      7.0826    
         Ga        10.7805   
         Ga3+      6.36441   
         Ge        11.4468   
         Ge4+      5.47913   
         As        12.9479   
         Se        15.2372   
         Br        .2609     
         Br1-      .2871     
         Kr        0.2261    
         Rb        .2748     
         Rb1+      .1603     
         Sr        .1664     
         Sr2+      24.5651   
         Y         .125599   
         Y3+       22.6599   
         Zr        .117622   
         Zr4+      21.6054   
         Nb        .204785   
         Nb3+      10.1621   
         Nb5+      9.28206   
         Mo        11.004    
         Mo3+      9.53659   
         Mo5+      8.78809   
         Mo6+      .058881   
         Tc        21.5707   
         Ru        24.7997   
         Ru3+      .017662   
         Ru4+      .036495   
         Rh        25.8749   
         Rh3+      21.2487   
         Rh4+      19.3317   
         Pd        25.2052   
         Pd2+      22.5057   
         Pd4+      17.9144   
         Ag        24.6605   
         Ag1+      21.7326   
         Ag2+      21.4072   
         Cd        24.7008   
         Cd2+      20.2521   
         In        25.8499   
         In3+      17.3595   
         Sn        26.8909   
         Sn2+      23.3752   
         Sn4+      14.0049   
         Sb        27.9074   
         Sb3+      19.5902   
         Sb5+      14.1259   
         Te        28.5284   
         I         27.766    
         I1-       29.5259   
         Xe        26.4659   
         Cs        24.3879   
         Cs1+      23.7128   
         Ba        20.2073   
         Ba2+      20.0558   
         La        18.7726   
         La3+      17.8211   
         Ce        17.6083   
         Ce3+      16.5408   
         Ce4+      15.7992   
         Pr        16.7669   
         Pr3+      15.323    
         Pr4+      14.8137   
         Nd        15.885    
         Nd3+      14.1783   
         Pm        15.1009   
         Sm        14.3996   
         Sm3+      12.1571   
         Eu        13.7546   
         Eu2+      11.6096   
         Eu3+      11.311    
         Gd        12.9331   
         Gd3+      10.5782   
         Tb        12.6648   
         Tb3+      10.0499   
         Dy        12.1899   
         Dy3+      9.34972   
         Ho        11.4407   
         Ho3+      8.80018   
         Er        11.3604   
         Er3+      8.36225   
         Tm        10.9975   
         Tm3+      7.96778   
         Yb        10.6647   
         Yb2+      8.18304   
         Yb3+      7.64412   
         Lu        .261033   
         Lu3+      7.33727   
         Hf        .275116   
         Hf4+      6.76232   
         Ta        .295977   
         Ta5+      6.31524   
         W         .321703   
         W6+       5.93667   
         Re        .3505     
         Os        .382661   
         Os4+      .165191   
         Ir        .417916   
         Ir3+      .204633   
         Ir4+      .167252   
         Pt        .424593   
         Pt2+      .263297   
         Pt4+      .16864    
         Au        1.4826    
         Au1+      .356752   
         Au3+      .212867   
         Hg        1.5729    
         Hg1+      .443378   
         Hg2+      .284738   
         Tl        1.96347   
         TL1+      7.43463   
         Tl3+      .219074   
         Pb        8.618     
         Pb2+      6.7727    
         Pb4+      .147041   
         Bi        8.7937    
         Bi3+      .469999   
         Bi5+      5.71414   
         Po        9.55642   
         At        11.3824   
         Rn        14.0422   
         Fr        23.1052   
         Ra        19.9887   
         Ra2+      12.6010   
         Ac        18.5990   
         Ac3+      12.9187   
         Th        17.8309   
         Th4+      13.4661   
         Pa        16.9235   
         U         16.0927   
         U3+       12.7148   
         U4+       12.5723   
         U6+       13.1767   
         Np        15.3622   
         Np3+      12.1449   
         Np4+      11.9484   
         Np6+      12.3300   
         Pu        14.9455   
         Pu3+      11.5331   
         Pu4+      11.3160   
         Pu6+      11.5530   
         Am        14.3136   
         Cm        13.4346   
         Bk        12.8946   
         Cf        12.4044 

save_


save__atom_type_scat.Cromer_Mann_b4

_definition.id                          '_atom_type_scat.Cromer_Mann_b4'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_b4'        
         '_atom_type_scat_Cromer_Mann_b4'        
         '_atom_type.scat_Cromer_Mann_b4' 
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_b4
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         57.7997   
         D         57.7997   
         H1-       3.56709   
         He        0.9821    
         Li        168.261   
         Li1+      10.0953   
         Be        .542      
         Be2+      5.1146    
         B         .1403     
         C         51.6512   
         N         .5826     
         O         32.9089   
         O1-       -.01404   
         F         26.1476   
         F1-       47.3437   
         Ne        21.7814   
         Na        129.424   
         Na1+      14.039    
         Mg        7.1937    
         Mg2+      10.1411   
         Al        85.0886   
         Al3+      8.28524   
         Si        81.6937   
         Si4+      6.65365   
         P         68.1645   
         S         56.172    
         Cl        47.7784   
         Cl1-      60.4486   
         Ar        33.3929   
         K         41.6841   
         K1+       31.9128   
         Ca        178.437   
         Ca2+      25.9905   
         Sc        51.3531   
         Sc3+      16.0662   
         Ti        116.105   
         Ti2+      61.6558   
         Ti3+      15.9768   
         Ti4+      12.9464   
         V         102.478   
         V2+       115.122   
         V3+       63.969    
         V5+       .940464   
         Cr        98.7399   
         Cr2+      32.4224   
         Cr3+      32.8761   
         Mn        83.7543   
         Mn2+      41.3235   
         Mn3+      24.1281   
         Mn4+      27.573    
         Fe        76.8805   
         Fe2+      31.2809   
         Fe3+      38.5566   
         Co        71.1692   
         Co2+      25.6466   
         Co3+      18.3491   
         Ni        66.3421   
         Ni2+      22.1626   
         Ni3+      16.9673   
         Cu        64.8126   
         Cu1+      25.8487   
         Cu2+      19.897    
         Zn        58.7097   
         Zn2+      18.0995   
         Ga        61.4135   
         Ga3+      14.4122   
         Ge        54.7625   
         Ge4+      11.603    
         As        47.7972   
         Se        43.8163   
         Br        41.4328   
         Br1-      58.1535   
         Kr        39.3972   
         Rb        164.934   
         Rb1+      31.2087   
         Sr        132.376   
         Sr2+      -.0138    
         Y         104.354   
         Y3+       -.01319   
         Zr        87.6627   
         Zr4+      -.10276   
         Nb        69.7957   
         Nb3+      28.3389   
         Nb5+      25.7228   
         Mo        61.6584   
         Mo3+      26.6307   
         Mo5+      23.3452   
         Mo6+      0.        
         Tc        86.8472   
         Ru        94.2928   
         Ru3+      22.887    
         Ru4+      20.8504   
         Rh        98.6062   
         Rh3+      -.01036   
         Rh4+      -.0102    
         Pd        76.8986   
         Pd2+      0.        
         Pd4+      .005127   
         Ag        99.8156   
         Ag1+      66.1147   
         Ag2+      0.        
         Cd        87.4825   
         Cd2+      0.        
         In        92.8029   
         In3+      0.        
         Sn        83.9571   
         Sn2+      62.2061   
         Sn4+      -.7583    
         Sb        75.2825   
         Sb3+      55.5113   
         Sb5+      0.        
         Te        70.8403   
         I         66.8776   
         I1-       84.9304   
         Xe        64.2658   
         Cs        213.904   
         Cs1+      59.4565   
         Ba        167.202   
         Ba2+      51.746    
         La        133.124   
         La3+      54.9453   
         Ce        127.113   
         Ce3+      43.1692   
         Ce4+      62.2355   
         Pr        143.644   
         Pr3+      36.4065   
         Pr4+      45.4643   
         Nd        137.903   
         Nd3+      30.8717   
         Pm        132.721   
         Sm        128.007   
         Sm3+      24.8242   
         Eu        123.174   
         Eu2+      26.5156   
         Eu3+      22.9966   
         Gd        101.398   
         Gd3+      21.7029   
         Tb        115.362   
         Tb3+      21.2773   
         Dy        111.874   
         Dy3+      19.581    
         Ho        92.6566   
         Ho3+      18.5908   
         Er        105.703   
         Er3+      17.8974   
         Tm        102.961   
         Tm3+      17.2922   
         Yb        100.417   
         Yb2+      20.39     
         Yb3+      16.8153   
         Lu        84.3298   
         Lu3+      16.3535   
         Hf        72.029    
         Hf4+      14.0366   
         Ta        63.3644   
         Ta5+      12.4244   
         W         57.056    
         W6+       11.1972   
         Re        52.0861   
         Os        48.1647   
         Os4+      18.003    
         Ir        45.0011   
         Ir3+      20.3254   
         Ir4+      17.4911   
         Pt        38.6103   
         Pt2+      22.9426   
         Pt4+      16.9392   
         Au        36.3956   
         Au1+      26.4043   
         Au3+      18.659    
         Hg        38.3246   
         Hg1+      28.2262   
         Hg2+      20.7482   
         Tl        45.8149   
         TL1+      28.8482   
         Tl3+      17.2114   
         Pb        47.2579   
         Pb2+      23.8132   
         Pb4+      14.714    
         Bi        48.0093   
         Bi3+      20.3185   
         Bi5+      12.8285   
         Po        47.0045   
         At        45.4715   
         Rn        44.2473   
         Fr        150.645   
         Ra        142.325   
         Ra2+      29.8436   
         Ac        117.020   
         Ac3+      25.9443   
         Th        99.1722   
         Th4+      23.9533   
         Pa        105.251   
         U         100.613   
         U3+       26.3394   
         U4+       23.4582   
         U6+       25.2017   
         Np        97.4908   
         Np3+      25.4928   
         Np4+      22.7502   
         Np6+      22.6581   
         Pu        105.980   
         Pu3+      24.3992   
         Pu4+      21.8301   
         Pu6+      20.9303   
         Am        102.273   
         Cm        88.4834   
         Bk        86.0030   
         Cf        83.7881 

save_


save__atom_type_scat.Cromer_Mann_c

_definition.id                          '_atom_type_scat.Cromer_Mann_c'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_c'         
         '_atom_type_scat_Cromer_Mann_c'         
         '_atom_type.scat_Cromer_Mann_c' 
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_c
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .003038   
         D         .003038   
         H1-       .002389   
         He        0.0064    
         Li        .0377     
         Li1+      .0167     
         Be        .0385     
         Be2+      -6.1092   
         B         -.1932    
         C         .2156     
         N         -11.529   
         O         .2508     
         O1-       21.9412   
         F         .2776     
         F1-       .653396   
         Ne        0.3515    
         Na        .6760     
         Na1+      .4040     
         Mg        .8584     
         Mg2+      .4853     
         Al        1.1151    
         Al3+      .706786   
         Si        1.1407    
         Si4+      .746297   
         P         1.1149    
         S         .8669     
         Cl        -9.5574   
         Cl1-      -16.378   
         Ar        1.44450   
         K         1.4228    
         K1+       -4.9978   
         Ca        1.3751    
         Ca2+      -14.875   
         Sc        1.3329    
         Sc3+      -6.6667   
         Ti        1.2807    
         Ti2+      .897155   
         Ti3+      -14.652   
         Ti4+      -13.280   
         V         1.2199    
         V2+       1.2298    
         V3+       .656565   
         V5+       1.71430   
         Cr        1.1832    
         Cr2+      .616898   
         Cr3+      .518275   
         Mn        1.0896    
         Mn2+      1.0874    
         Mn3+      .393974   
         Mn4+      .251877   
         Fe        1.0369    
         Fe2+      1.0097    
         Fe3+      .9707     
         Co        1.0118    
         Co2+      .9324     
         Co3+      .286667   
         Ni        1.0341    
         Ni2+      .8614     
         Ni3+      .386044   
         Cu        1.1910    
         Cu1+      .8900     
         Cu2+      1.14431   
         Zn        1.3041    
         Zn2+      .7807     
         Ga        1.7189    
         Ga3+      1.53545   
         Ge        2.1313    
         Ge4+      1.45572   
         As        2.5310    
         Se        2.8409    
         Br        2.9557    
         Br1-      3.1776    
         Kr        2.825     
         Rb        3.4873    
         Rb1+      2.0782    
         Sr        2.5064    
         Sr2+      41.4025   
         Y         1.91213   
         Y3+       40.2602   
         Zr        2.06929   
         Zr4+      9.41454   
         Nb        3.75591   
         Nb3+      -12.912   
         Nb5+      -6.3934   
         Mo        4.3875    
         Mo3+      -14.421   
         Mo5+      -14.316   
         Mo6+      .344941   
         Tc        5.40428   
         Ru        5.37874   
         Ru3+      -3.1892   
         Ru4+      1.42357   
         Rh        5.32800   
         Rh3+      11.8678   
         Rh4+      11.2835   
         Pd        5.26593   
         Pd2+      5.29160   
         Pd4+      13.0174   
         Ag        5.1790    
         Ag1+      5.21572   
         Ag2+      5.21404   
         Cd        5.0694    
         Cd2+      5.11937   
         In        4.9391    
         In3+      4.99635   
         Sn        4.7821    
         Sn2+      4.7861    
         Sn4+      3.9182    
         Sb        4.5909    
         Sb3+      4.69626   
         Sb5+      4.69263   
         Te        4.35200   
         I         4.0712    
         I1-       4.0714    
         Xe        3.7118    
         Cs        3.3352    
         Cs1+      3.2791    
         Ba        2.7731    
         Ba2+      3.02902   
         La        2.14678   
         La3+      2.40860   
         Ce        1.86264   
         Ce3+      2.09013   
         Ce4+      1.59180   
         Pr        2.05830   
         Pr3+      1.77132   
         Pr4+      1.24285   
         Nd        1.98486   
         Nd3+      1.47588   
         Pm        2.02876   
         Sm        2.20963   
         Sm3+      .954586   
         Eu        2.5745    
         Eu2+      1.36389   
         Eu3+      .759344   
         Gd        2.41960   
         Gd3+      .645089   
         Tb        3.58324   
         Tb3+      .691967   
         Dy        4.29728   
         Dy3+      .689690   
         Ho        4.56796   
         Ho3+      .852795   
         Er        5.92046   
         Er3+      1.17613   
         Tm        6.75621   
         Tm3+      1.63929   
         Yb        7.56672   
         Yb2+      3.70983   
         Yb3+      2.26001   
         Lu        7.97628   
         Lu3+      2.97573   
         Hf        8.58154   
         Hf4+      2.39699   
         Ta        9.24354   
         Ta5+      1.78555   
         W         9.88750   
         W6+       1.01074   
         Re        10.4720   
         Os        11.0005   
         Os4+      6.49804   
         Ir        11.4722   
         Ir3+      8.27903   
         Ir4+      6.96824   
         Pt        11.6883   
         Pt2+      9.85329   
         Pt4+      7.39534   
         Au        12.0658   
         Au1+      11.2299   
         Au3+      9.09680   
         Hg        12.6089   
         Hg1+      12.0205   
         Hg2+      10.6268   
         Tl        13.1746   
         TL1+      12.5258   
         Tl3+      9.80270   
         Pb        13.4118   
         Pb2+      12.4734   
         Pb4+      8.08428   
         Bi        13.5782   
         Bi3+      12.4711   
         Bi5+      -6.7994   
         Po        13.6770   
         At        13.7108   
         Rn        13.6905   
         Fr        13.7247   
         Ra        13.6211   
         Ra2+      13.5431   
         Ac        13.5266   
         Ac3+      13.4637   
         Th        13.4314   
         Th4+      13.3760   
         Pa        13.4287   
         U         13.3966   
         U3+       13.3092   
         U4+       13.2671   
         U6+       13.1665   
         Np        13.3573   
         Np3+      13.2544   
         Np4+      13.2116   
         Np6+      13.1130   
         Pu        13.3812   
         Pu3+      13.1991   
         Pu4+      13.1555   
         Pu6+      13.0582   
         Am        13.3592   
         Cm        13.2887   
         Bk        13.2754   
         Cf        13.2674 

save_


save__atom_type_scat.Cromer_Mann_coeffs

_definition.id                          '_atom_type_scat.Cromer_Mann_coeffs'
loop_
  _alias.definition_id
         '_atom_type_scat.Cromer_Mann_coeffs' 
_definition.update                      2012-11-20
_description.text                       
;
     The set of Cromer-Mann coefficients for generating X-ray scattering
     factors. [ a1, b1, a2, b2, a3, b3, a4, b4, c]
     Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.4
;
_name.category_id                       atom_type_scat
_name.object_id                         Cromer_Mann_coeffs
_type.purpose                           Number
_type.source                            Derived
_type.container                         List
_type.contents                          Real
_type.dimension [9]
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With t  as  atom_type_scat
 
      _atom_type_scat.Cromer_Mann_coeffs  =          [ t.Cromer_Mann_c,
                                     t.Cromer_Mann_a1, t.Cromer_Mann_b1,
                                     t.Cromer_Mann_a2, t.Cromer_Mann_b2,
                                     t.Cromer_Mann_a3, t.Cromer_Mann_b3,
                                     t.Cromer_Mann_a4, t.Cromer_Mann_b4 ]
; 

save_


save__atom_type_scat.dispersion

_definition.id                          '_atom_type_scat.dispersion'
loop_
  _alias.definition_id
         '_atom_type_scat.dispersion' 
_definition.update                      2013-04-28
_description.text                       
;
     The anomalous dispersion scattering factor in its complex form
     for this atom type and radiation by _diffrn_radiation_wavelength.value
;
_name.category_id                       atom_type_scat
_name.object_id                         dispersion
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Complex
_enumeration.default                    0.0
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With s as atom_type_scat
 
             d = Complex( s.dispersion_real, s.dispersion_imag )
 
        if(_reflns.apply_dispersion_to_Fcalc == 'no')   d = 0.
 
                 _atom_type_scat.dispersion = d
; 

save_


save__atom_type_scat.dispersion_imag

_definition.id                          '_atom_type_scat.dispersion_imag'
loop_
  _alias.definition_id
         '_atom_type_scat.dispersion_imag'       
         '_atom_type_scat_dispersion_imag'       
         '_atom_type.scat_dispersion_imag' 
_definition.update                      2012-11-20
_description.text                       
;
     The imaginary component of the anomalous dispersion scattering factors
     for this atom type and radiation by _diffrn_radiation_wavelength.value
;
_name.category_id                       atom_type_scat
_name.object_id                         dispersion_imag
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.0
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    With q as atom_type_scat
 
     If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_imag_cu
     If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_imag_mo
 
             _atom_type_scat.dispersion_imag = a
; 

save_


save__atom_type_scat.dispersion_imag_cu

_definition.id                          '_atom_type_scat.dispersion_imag_cu'
loop_
  _alias.definition_id
         '_atom_type_scat.dispersion_imag_cu' 
_definition.update                      2012-11-20
_description.text                       
;
     The imaginary component of the anomalous dispersion scattering factors
     for this atom type and Cu K alpha radiation
;
_name.category_id                       atom_type_scat
_name.object_id                         dispersion_imag_cu
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.def_index_id               '_atom_type.symbol'
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .0        
         D         .0        
         H1-       .0        
         He        .0        
         Li        .0        
         Li1+      .0        
         Be        .001      
         Be2+      .001      
         B         .004      
         C         .009      
         N         .018      
         O         .032      
         O1-       .032      
         F         .053      
         F1-       .053      
         Ne        .083      
         Na        .124      
         Na1+      .124      
         Mg        .177      
         Mg2+      .177      
         Al        .246      
         Al3+      .246      
         Si        .33       
         Si4+      .33       
         P         .434      
         S         .557      
         Cl        .702      
         Cl1-      .702      
         Ar        .872      
         K         1.066     
         K1+       1.066     
         Ca        1.286     
         Ca2+      1.286     
         Sc        1.533     
         Sc3+      1.533     
         Ti        1.807     
         Ti2+      1.807     
         Ti3+      1.807     
         Ti4+      1.807     
         V         2.11      
         V2+       2.11      
         V3+       2.11      
         V5+       2.11      
         Cr        2.443     
         Cr2+      2.443     
         Cr3+      2.443     
         Mn        2.808     
         Mn2+      2.808     
         Mn3+      2.808     
         Mn4+      2.808     
         Fe        3.204     
         Fe2+      3.204     
         Fe3+      3.204     
         Co        3.608     
         Co2+      3.608     
         Co3+      3.608     
         Ni        .509      
         Ni2+      .509      
         Ni3+      .509      
         Cu        .589      
         Cu1+      .589      
         Cu2+      .589      
         Zn        .678      
         Zn2+      .678      
         Ga        0.777     
         Ga3+      0.777     
         Ge        .886      
         Ge4+      .886      
         As        1.006     
         Se        1.139     
         Br        1.283     
         Br1-      1.283     
         Kr        1.439     
         Rb        1.608     
         Rb1+      1.608     
         Sr        1.82      
         Sr2+      1.82      
         Y         2.025     
         Y3+       2.025     
         Zr        2.245     
         Zr4+      2.245     
         Nb        2.482     
         Nb3+      2.482     
         Nb5+      2.482     
         Mo        2.735     
         Mo3+      2.735     
         Mo5+      2.735     
         Mo6+      2.735     
         Tc        3.005     
         Ru        3.296     
         Ru3+      3.296     
         Ru4+      3.296     
         Rh        3.605     
         Rh3+      3.605     
         Rh4+      3.605     
         Pd        3.934     
         Pd2+      3.934     
         Pd4+      3.934     
         Ag        4.282     
         Ag1+      4.282     
         Ag2+      4.282     
         Cd        4.653     
         Cd2+      4.653     
         In        5.045     
         In3+      5.045     
         Sn        5.459     
         Sn2+      5.459     
         Sn4+      5.459     
         Sb        5.894     
         Sb3+      5.894     
         Sb5+      5.894     
         Te        6.352     
         I         6.835     
         I1-       6.835     
         Xe        7.348     
         Cs        7.904     
         Cs1+      7.904     
         Ba        8.46      
         Ba2+      8.46      
         La        9.036     
         La3+      9.036     
         Ce        9.648     
         Ce3+      9.648     
         Ce4+      9.648     
         Pr        10.535    
         Pr3+      10.535    
         Pr4+      10.535    
         Nd        10.933    
         Nd3+      10.933    
         Pm        11.614    
         Sm        12.32     
         Sm3+      12.32     
         Eu        11.276    
         Eu2+      11.276    
         Eu3+      11.276    
         Gd        11.946    
         Gd3+      11.946    
         Tb        9.242     
         Tb3+      9.242     
         Dy        9.748     
         Dy3+      9.748     
         Ho        3.704     
         Ho3+      3.704     
         Er        3.937     
         Er3+      3.937     
         Tm        4.181     
         Tm3+      4.181     
         Yb        4.432     
         Yb2+      4.432     
         Yb3+      4.432     
         Lu        4.693     
         Lu3+      4.693     
         Hf        4.977     
         Hf4+      4.977     
         Ta        5.271     
         Ta5+      5.271     
         W         5.577     
         W6+       5.577     
         Re        5.891     
         Os        6.221     
         Os4+      6.221     
         Ir        6.566     
         Ir3+      6.566     
         Ir4+      6.566     
         Pt        6.925     
         Pt2+      6.925     
         Pt4+      6.925     
         Au        7.297     
         Au1+      7.297     
         Au3+      7.297     
         Hg        7.686     
         Hg1+      7.686     
         Hg2+      7.686     
         Tl        8.089     
         TL1+      8.089     
         Tl3+      8.089     
         Pb        8.505     
         Pb2+      8.505     
         Pb4+      8.505     
         Bi        8.93      
         Bi3+      8.93      
         Bi5+      8.93      
         Po        9.383     
         At        9.843     
         Rn        10.317    
         Fr        10.803    
         Ra        11.296    
         Ra2+      11.296    
         Ac        11.799    
         Ac3+      11.799    
         Th        12.33     
         Th4+      12.33     
         Pa        12.868    
         U         13.409    
         U3+       13.409    
         U4+       13.409    
         U6+       13.409    
         Np        13.967    
         Np3+      13.967    
         Np4+      13.967    
         Np6+      13.967    
         Pu        14.536    
         Pu3+      14.536    
         Pu4+      14.536    
         Pu6+      14.536    
         Am        15.087    
         Cm        15.634    
         Bk        16.317    
         Cf        16.93 

save_


save__atom_type_scat.dispersion_imag_mo

_definition.id                          '_atom_type_scat.dispersion_imag_mo'
loop_
  _alias.definition_id
         '_atom_type_scat.dispersion_imag_mo' 
_definition.update                      2012-11-20
_description.text                       
;
     The imaginary component of the anomalous dispersion scattering factors
     for this atom type and Mo K alpha radiation
;
_name.category_id                       atom_type_scat
_name.object_id                         dispersion_imag_mo
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.def_index_id               '_atom_type.symbol'
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .0        
         D         .0        
         H1-       .0        
         He        .0        
         Li        .0        
         Li1+      .0        
         Be        .0        
         Be2+      .0        
         B         .001      
         C         .002      
         N         .003      
         O         .006      
         O1-       .006      
         F         .01       
         F1-       .01       
         Ne        .016      
         Na        .025      
         Na1+      .025      
         Mg        .036      
         Mg2+      .036      
         Al        .052      
         Al3+      .052      
         Si        .071      
         Si4+      .071      
         P         .095      
         S         .124      
         Cl        .159      
         Cl1-      .159      
         Ar        .201      
         K         .25       
         K1+       .25       
         Ca        .306      
         Ca2+      .306      
         Sc        0.372     
         Sc3+      0.372     
         Ti        .446      
         Ti2+      .446      
         Ti3+      .446      
         Ti4+      .446      
         V         .53       
         V2+       .53       
         V3+       .53       
         V5+       .53       
         Cr        .624      
         Cr2+      .624      
         Cr3+      .624      
         Mn        .729      
         Mn2+      .729      
         Mn3+      .729      
         Mn4+      .729      
         Fe        .845      
         Fe2+      .845      
         Fe3+      .845      
         Co        .973      
         Co2+      .973      
         Co3+      .973      
         Ni        1.113     
         Ni2+      1.113     
         Ni3+      1.113     
         Cu        1.266     
         Cu1+      1.266     
         Cu2+      1.266     
         Zn        1.431     
         Zn2+      1.431     
         Ga        1.609     
         Ga3+      1.609     
         Ge        1.801     
         Ge4+      1.801     
         As        2.007     
         Se        2.223     
         Br        2.456     
         Br1-      2.456     
         Kr        2.713     
         Rb        2.973     
         Rb1+      2.973     
         Sr        3.264     
         Sr2+      3.264     
         Y         3.542     
         Y3+       3.542     
         Zr        .56       
         Zr4+      .56       
         Nb        0.621     
         Nb3+      0.621     
         Nb5+      0.621     
         Mo        .688      
         Mo3+      .688      
         Mo5+      .688      
         Mo6+      .688      
         Tc        .759      
         Ru        .836      
         Ru3+      .836      
         Ru4+      .836      
         Rh        .919      
         Rh3+      .919      
         Rh4+      .919      
         Pd        1.007     
         Pd2+      1.007     
         Pd4+      1.007     
         Ag        1.101     
         Ag1+      1.101     
         Ag2+      1.101     
         Cd        1.202     
         Cd2+      1.202     
         In        1.31      
         In3+      1.31      
         Sn        1.424     
         Sn2+      1.424     
         Sn4+      1.424     
         Sb        1.546     
         Sb3+      1.546     
         Sb5+      1.546     
         Te        1.675     
         I         1.812     
         I1-       1.812     
         Xe        1.958     
         Cs        2.119     
         Cs1+      2.119     
         Ba        2.282     
         Ba2+      2.282     
         La        2.452     
         La3+      2.452     
         Ce        2.632     
         Ce3+      2.632     
         Ce4+      2.632     
         Pr        2.845     
         Pr3+      2.845     
         Pr4+      2.845     
         Nd        3.018     
         Nd3+      3.018     
         Pm        3.225     
         Sm        3.442     
         Sm3+      3.442     
         Eu        3.669     
         Eu2+      3.669     
         Eu3+      3.669     
         Gd        3.904     
         Gd3+      3.904     
         Tb        4.151     
         Tb3+      4.151     
         Dy        4.41      
         Dy3+      4.41      
         Ho        4.678     
         Ho3+      4.678     
         Er        4.958     
         Er3+      4.958     
         Tm        5.248     
         Tm3+      5.248     
         Yb        5.548     
         Yb2+      5.548     
         Yb3+      5.548     
         Lu        5.858     
         Lu3+      5.858     
         Hf        6.185     
         Hf4+      6.185     
         Ta        6.523     
         Ta5+      6.523     
         W         6.872     
         W6+       6.872     
         Re        7.232     
         Os        7.605     
         Os4+      7.605     
         Ir        7.99      
         Ir3+      7.99      
         Ir4+      7.99      
         Pt        8.388     
         Pt2+      8.388     
         Pt4+      8.388     
         Au        8.798     
         Au1+      8.798     
         Au3+      8.798     
         Hg        9.223     
         Hg1+      9.223     
         Hg2+      9.223     
         Tl        9.659     
         TL1+      9.659     
         Tl3+      9.659     
         Pb        10.102    
         Pb2+      10.102    
         Pb4+      10.102    
         Bi        10.559    
         Bi3+      10.559    
         Bi5+      10.559    
         Po        11.042    
         At        9.961     
         Rn        10.403    
         Fr        7.754     
         Ra        8.105     
         Ra2+      8.105     
         Ac        8.472     
         Ac3+      8.472     
         Th        8.87      
         Th4+      8.87      
         Pa        9.284     
         U         9.654     
         U3+       9.654     
         U4+       9.654     
         U6+       9.654     
         Np        4.148     
         Np3+      4.148     
         Np4+      4.148     
         Np6+      4.148     
         Pu        4.33      
         Pu3+      4.33      
         Pu4+      4.33      
         Pu6+      4.33      
         Am        4.511     
         Cm        4.697     
         Bk        4.908     
         Cf        5.107 

save_


save__atom_type_scat.dispersion_real

_definition.id                          '_atom_type_scat.dispersion_real'
loop_
  _alias.definition_id
         '_atom_type_scat.dispersion_real'       
         '_atom_type_scat_dispersion_real'       
         '_atom_type.scat_dispersion_real' 
_definition.update                      2012-11-20
_description.text                       
;
     The real component of the anomalous dispersion scattering factors
     for this atom type and radiation by _diffrn_radiation_wavelength.value
;
_name.category_id                       atom_type_scat
_name.object_id                         dispersion_real
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
    With q as atom_type_scat
 
     If ( _diffrn_radiation.type[0:2] == 'Cu' ) a = q.dispersion_real_cu
     If ( _diffrn_radiation.type[0:2] == 'Mo' ) a = q.dispersion_real_mo
 
             _atom_type_scat.dispersion_real = a
; 
_enumeration.default                    0.0

save_


save__atom_type_scat.dispersion_real_cu

_definition.id                          '_atom_type_scat.dispersion_real_cu'
loop_
  _alias.definition_id
         '_atom_type_scat.dispersion_real_cu' 
_definition.update                      2012-11-20
_description.text                       
;
     The real component of the anomalous dispersion scattering factors
     for this atom type and Cu K alpha radiation
;
_name.category_id                       atom_type_scat
_name.object_id                         dispersion_real_cu
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.def_index_id               '_atom_type.symbol'
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .0        
         D         .0        
         H1-       .0        
         He        .0        
         Li        .001      
         Li1+      .001      
         Be        .003      
         Be2+      .003      
         B         .008      
         C         .017      
         N         .029      
         O         .047      
         O1-       .047      
         F         .069      
         F1-       .069      
         Ne        .097      
         Na        0.129     
         Na1+      0.129     
         Mg        .165      
         Mg2+      .165      
         Al        .204      
         Al3+      .204      
         Si        .244      
         Si4+      .244      
         P         .283      
         S         .319      
         Cl        .348      
         Cl1-      .348      
         Ar        .366      
         K         .365      
         K1+       .365      
         Ca        .341      
         Ca2+      .341      
         Sc        0.285     
         Sc3+      0.285     
         Ti        .189      
         Ti2+      .189      
         Ti3+      .189      
         Ti4+      .189      
         V         .035      
         V2+       .035      
         V3+       .035      
         V5+       .035      
         Cr        -.198     
         Cr2+      -.198     
         Cr3+      -.198     
         Mn        -.568     
         Mn2+      -.568     
         Mn3+      -.568     
         Mn4+      -.568     
         Fe        -1.179    
         Fe2+      -1.179    
         Fe3+      -1.179    
         Co        -2.464    
         Co2+      -2.464    
         Co3+      -2.464    
         Ni        -2.956    
         Ni2+      -2.956    
         Ni3+      -2.956    
         Cu        -2.019    
         Cu1+      -2.019    
         Cu2+      -2.019    
         Zn        -1.612    
         Zn2+      -1.612    
         Ga        -1.354    
         Ga3+      -1.354    
         Ge        -1.163    
         Ge4+      -1.163    
         As        -1.011    
         Se        -.879     
         Br        -.767     
         Br1-      -.767     
         Kr        -.665     
         Rb        -.574     
         Rb1+      -.574     
         Sr        -.465     
         Sr2+      -.465     
         Y         -.386     
         Y3+       -.386     
         Zr        -.314     
         Zr4+      -.314     
         Nb        -.248     
         Nb3+      -.248     
         Nb5+      -.248     
         Mo        -.191     
         Mo3+      -.191     
         Mo5+      -.191     
         Mo6+      -.191     
         Tc        -.145     
         Ru        -.105     
         Ru3+      -.105     
         Ru4+      -.105     
         Rh        -.077     
         Rh3+      -.077     
         Rh4+      -.077     
         Pd        -.059     
         Pd2+      -.059     
         Pd4+      -.059     
         Ag        -.06      
         Ag1+      -.06      
         Ag2+      -.06      
         Cd        -.079     
         Cd2+      -.079     
         In        -.126     
         In3+      -.126     
         Sn        -.194     
         Sn2+      -.194     
         Sn4+      -.194     
         Sb        -.287     
         Sb3+      -.287     
         Sb5+      -.287     
         Te        -.418     
         I         -.579     
         I1-       -.579     
         Xe        -.783     
         Cs        -1.022    
         Cs1+      -1.022    
         Ba        -1.334    
         Ba2+      -1.334    
         La        -1.716    
         La3+      -1.716    
         Ce        -2.17     
         Ce3+      -2.17     
         Ce4+      -2.17     
         Pr        -2.939    
         Pr3+      -2.939    
         Pr4+      -2.939    
         Nd        -3.431    
         Nd3+      -3.431    
         Pm        -4.357    
         Sm        -5.696    
         Sm3+      -5.696    
         Eu        -7.718    
         Eu2+      -7.718    
         Eu3+      -7.718    
         Gd        -9.242    
         Gd3+      -9.242    
         Tb        -9.498    
         Tb3+      -9.498    
         Dy        -10.423   
         Dy3+      -10.423   
         Ho        -12.255   
         Ho3+      -12.255   
         Er        -9.733    
         Er3+      -9.733    
         Tm        -8.488    
         Tm3+      -8.488    
         Yb        -7.701    
         Yb2+      -7.701    
         Yb3+      -7.701    
         Lu        -7.133    
         Lu3+      -7.133    
         Hf        -6.715    
         Hf4+      -6.715    
         Ta        -6.351    
         Ta5+      -6.351    
         W         -6.048    
         W6+       -6.048    
         Re        -5.79     
         Os        -5.581    
         Os4+      -5.581    
         Ir        -5.391    
         Ir3+      -5.391    
         Ir4+      -5.391    
         Pt        -5.233    
         Pt2+      -5.233    
         Pt4+      -5.233    
         Au        -5.096    
         Au1+      -5.096    
         Au3+      -5.096    
         Hg        -4.99     
         Hg1+      -4.99     
         Hg2+      -4.99     
         Tl        -4.883    
         TL1+      -4.883    
         Tl3+      -4.883    
         Pb        -4.818    
         Pb2+      -4.818    
         Pb4+      -4.818    
         Bi        -4.776    
         Bi3+      -4.776    
         Bi5+      -4.776    
         Po        -4.756    
         At        -4.772    
         Rn        -4.787    
         Fr        -4.833    
         Ra        -4.898    
         Ra2+      -4.898    
         Ac        -4.994    
         Ac3+      -4.994    
         Th        -5.091    
         Th4+      -5.091    
         Pa        -5.216    
         U         -5.359    
         U3+       -5.359    
         U4+       -5.359    
         U6+       -5.359    
         Np        -5.529    
         Np3+      -5.529    
         Np4+      -5.529    
         Np6+      -5.529    
         Pu        -5.712    
         Pu3+      -5.712    
         Pu4+      -5.712    
         Pu6+      -5.712    
         Am        -5.93     
         Cm        -6.176    
         Bk        -6.498    
         Cf        -6.798 

save_


save__atom_type_scat.dispersion_real_mo

_definition.id                          '_atom_type_scat.dispersion_real_mo'
loop_
  _alias.definition_id
         '_atom_type_scat.dispersion_real_mo' 
_definition.update                      2012-11-20
_description.text                       
;
     The real component of the anomalous dispersion scattering factors
     for this atom type and Mo K alpha radiation
;
_name.category_id                       atom_type_scat
_name.object_id                         dispersion_real_mo
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.def_index_id               '_atom_type.symbol'
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .0        
         D         .0        
         H1-       .0        
         He        .0        
         Li        .0        
         Li1+      .0        
         Be        .0        
         Be2+      .0        
         B         .0        
         C         .002      
         N         .004      
         O         .008      
         O1-       .008      
         F         .014      
         F1-       .014      
         Ne        .021      
         Na        0.03      
         Na1+      0.03      
         Mg        .042      
         Mg2+      .042      
         Al        .056      
         Al3+      .056      
         Si        .072      
         Si4+      .072      
         P         .09       
         S         .11       
         Cl        .132      
         Cl1-      .132      
         Ar        .155      
         K         .179      
         K1+       .179      
         Ca        .203      
         Ca2+      .203      
         Sc        0.226     
         Sc3+      0.226     
         Ti        .248      
         Ti2+      .248      
         Ti3+      .248      
         Ti4+      .248      
         V         .267      
         V2+       .267      
         V3+       .267      
         V5+       .267      
         Cr        .284      
         Cr2+      .284      
         Cr3+      .284      
         Mn        .295      
         Mn2+      .295      
         Mn3+      .295      
         Mn4+      .295      
         Fe        .301      
         Fe2+      .301      
         Fe3+      .301      
         Co        .299      
         Co2+      .299      
         Co3+      .299      
         Ni        .285      
         Ni2+      .285      
         Ni3+      .285      
         Cu        .263      
         Cu1+      .263      
         Cu2+      .263      
         Zn        .222      
         Zn2+      .222      
         Ga        0.163     
         Ga3+      0.163     
         Ge        .081      
         Ge4+      .081      
         As        -.03      
         Se        -.178     
         Br        -.374     
         Br1-      -.374     
         Kr        -.652     
         Rb        -1.044    
         Rb1+      -1.044    
         Sr        -1.657    
         Sr2+      -1.657    
         Y         -2.951    
         Y3+       -2.951    
         Zr        -2.965    
         Zr4+      -2.965    
         Nb        -2.197    
         Nb3+      -2.197    
         Nb5+      -2.197    
         Mo        -1.825    
         Mo3+      -1.825    
         Mo5+      -1.825    
         Mo6+      -1.825    
         Tc        -1.59     
         Ru        -1.42     
         Ru3+      -1.42     
         Ru4+      -1.42     
         Rh        -1.287    
         Rh3+      -1.287    
         Rh4+      -1.287    
         Pd        -1.177    
         Pd2+      -1.177    
         Pd4+      -1.177    
         Ag        -1.085    
         Ag1+      -1.085    
         Ag2+      -1.085    
         Cd        -1.005    
         Cd2+      -1.005    
         In        -.936     
         In3+      -.936     
         Sn        -.873     
         Sn2+      -.873     
         Sn4+      -.873     
         Sb        -.816     
         Sb3+      -.816     
         Sb5+      -.816     
         Te        -.772     
         I         -.726     
         I1-       -.726     
         Xe        -.684     
         Cs        -.644     
         Cs1+      -.644     
         Ba        -.613     
         Ba2+      -.613     
         La        -.588     
         La3+      -.588     
         Ce        -.564     
         Ce3+      -.564     
         Ce4+      -.564     
         Pr        -.53      
         Pr3+      -.53      
         Pr4+      -.53      
         Nd        -.535     
         Nd3+      -.535     
         Pm        -.53      
         Sm        -.533     
         Sm3+      -.533     
         Eu        -.542     
         Eu2+      -.542     
         Eu3+      -.542     
         Gd        -.564     
         Gd3+      -.564     
         Tb        -.591     
         Tb3+      -.591     
         Dy        -.619     
         Dy3+      -.619     
         Ho        -.666     
         Ho3+      -.666     
         Er        -.723     
         Er3+      -.723     
         Tm        -.795     
         Tm3+      -.795     
         Yb        -.884     
         Yb2+      -.884     
         Yb3+      -.884     
         Lu        -.988     
         Lu3+      -.988     
         Hf        -1.118    
         Hf4+      -1.118    
         Ta        -1.258    
         Ta5+      -1.258    
         W         -1.421    
         W6+       -1.421    
         Re        -1.598    
         Os        -1.816    
         Os4+      -1.816    
         Ir        -2.066    
         Ir3+      -2.066    
         Ir4+      -2.066    
         Pt        -2.352    
         Pt2+      -2.352    
         Pt4+      -2.352    
         Au        -2.688    
         Au1+      -2.688    
         Au3+      -2.688    
         Hg        -3.084    
         Hg1+      -3.084    
         Hg2+      -3.084    
         Tl        -3.556    
         TL1+      -3.556    
         Tl3+      -3.556    
         Pb        -4.133    
         Pb2+      -4.133    
         Pb4+      -4.133    
         Bi        -4.861    
         Bi3+      -4.861    
         Bi5+      -4.861    
         Po        -5.924    
         At        -7.444    
         Rn        -8.862    
         Fr        -7.912    
         Ra        -7.62     
         Ra2+      -7.62     
         Ac        -7.725    
         Ac3+      -7.725    
         Th        -8.127    
         Th4+      -8.127    
         Pa        -8.96     
         U         -10.673   
         U3+       -10.673   
         U4+       -10.673   
         U6+       -10.673   
         Np        -11.158   
         Np3+      -11.158   
         Np4+      -11.158   
         Np6+      -11.158   
         Pu        -9.725    
         Pu3+      -9.725    
         Pu4+      -9.725    
         Pu6+      -9.725    
         Am        -8.926    
         Cm        -8.416    
         Bk        -7.99     
         Cf        -7.683 

save_


save__atom_type_scat.dispersion_source

_definition.id                          '_atom_type_scat.dispersion_source'
loop_
  _alias.definition_id
         '_atom_type_scat.dispersion_source'     
         '_atom_type_scat_dispersion_source'     
         '_atom_type.scat_dispersion_source' 
_definition.update                      2012-11-20
_description.text                       
;
     Reference to source of real and imaginary dispersion
     corrections for scattering factors used for this atom type.
;
_name.category_id                       atom_type_scat
_name.object_id                         dispersion_source
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'International Tables Vol. IV Table 2.3.1' 

save_


save__atom_type_scat.hi_ang_Fox_c0

_definition.id                          '_atom_type_scat.hi_ang_Fox_c0'
loop_
  _alias.definition_id
         '_atom_type_scat.hi_ang_Fox_c0' 
_name.category_id                       atom_type_scat
_name.object_id                         hi_ang_Fox_c0
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
    The set of data items used to define Fox et al.  coefficients
     for generation of high angle (s >2.0) X-ray scattering factors.

        Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         -4.8      
         D         -4.8      
         H1-       -4.8      
         He        0.52543   
         Li        0.89463   
         Li1+      0.89463   
         Be        1.2584    
         Be2+      1.2584    
         B         1.6672    
         C         1.70560   
         N         1.54940   
         O         1.30530   
         O1-       1.30530   
         F         1.16710   
         F1-       1.16710   
         Ne        1.09310   
         Na        0.84558   
         Na1+      0.84558   
         Mg        0.71877   
         Mg2+      0.71877   
         Al        0.67975   
         Al3+      0.67975   
         Si        0.70683   
         Si4+      0.70683   
         P         0.85532   
         S         1.10400   
         Cl        1.42320   
         Cl1-      1.42320   
         Ar        1.82020   
         K         2.26550   
         K1+       2.26550   
         Ca        2.71740   
         Ca2+      2.71740   
         Sc        3.11730   
         Sc3+      3.11730   
         Ti        3.45360   
         Ti2+      3.45360   
         Ti3+      3.45360   
         Ti4+      3.45360   
         V         3.71270   
         V2+       3.71270   
         V3+       3.71270   
         V5+       3.71270   
         Cr        3.87870   
         Cr2+      3.87870   
         Cr3+      3.87870   
         Mn        3.98550   
         Mn2+      3.98550   
         Mn3+      3.98550   
         Mn4+      3.98550   
         Fe        3.99790   
         Fe2+      3.99790   
         Fe3+      3.99790   
         Co        3.95900   
         Co2+      3.95900   
         Co3+      3.95900   
         Ni        3.86070   
         Ni2+      3.86070   
         Ni3+      3.86070   
         Cu        3.72510   
         Cu1+      3.72510   
         Cu2+      3.72510   
         Zn        3.55950   
         Zn2+      3.55950   
         Ga        3.37560   
         Ga3+      3.37560   
         Ge        3.17800   
         Ge4+      3.17800   
         As        2.97740   
         Se        2.78340   
         Br        2.60610   
         Br1-      2.60610   
         Kr        2.44280   
         Rb        2.30990   
         Rb1+      2.30990   
         Sr        2.21070   
         Sr2+      2.21070   
         Y         2.14220   
         Y3+       2.14220   
         Zr        2.12690   
         Zr4+      2.12690   
         Nb        2.12120   
         Nb3+      2.12120   
         Nb5+      2.12120   
         Mo        2.18870   
         Mo3+      2.18870   
         Mo5+      2.18870   
         Mo6+      2.18870   
         Tc        2.25730   
         Ru        2.37300   
         Ru3+      2.37300   
         Ru4+      2.37300   
         Rh        2.50990   
         Rh3+      2.50990   
         Rh4+      2.50990   
         Pd        2.67520   
         Pd2+      2.67520   
         Pd4+      2.67520   
         Ag        2.88690   
         Ag1+      2.88690   
         Ag2+      2.88690   
         Cd        3.08430   
         Cd2+      3.08430   
         In        3.31400   
         In3+      3.31400   
         Sn        3.49840   
         Sn2+      3.49840   
         Sn4+      3.49840   
         Sb        3.70410   
         Sb3+      3.70410   
         Sb5+      3.70410   
         Te        3.88240   
         I         4.08010   
         I1-       4.08010   
         Xe        4.24610   
         Cs        4.38910   
         Cs1+      4.38910   
         Ba        4.51070   
         Ba2+      4.51070   
         La        4.60250   
         La3+      4.60250   
         Ce        4.69060   
         Ce3+      4.69060   
         Ce4+      4.69060   
         Pr        4.72150   
         Pr3+      4.72150   
         Pr4+      4.72150   
         Nd        4.75090   
         Nd3+      4.75090   
         Pm        4.74070   
         Sm        4.71700   
         Sm3+      4.71700   
         Eu        4.66940   
         Eu2+      4.66940   
         Eu3+      4.66940   
         Gd        4.61010   
         Gd3+      4.61010   
         Tb        4.52550   
         Tb3+      4.52550   
         Dy        4.45230   
         Dy3+      4.45230   
         Ho        4.37660   
         Ho3+      4.37660   
         Er        4.29460   
         Er3+      4.29460   
         Tm        4.21330   
         Tm3+      4.21330   
         Yb        4.13430   
         Yb2+      4.13430   
         Yb3+      4.13430   
         Lu        4.04230   
         Lu3+      4.04230   
         Hf        3.95160   
         Hf4+      3.95160   
         Ta        3.85000   
         Ta5+      3.85000   
         W         3.76510   
         W6+       3.76510   
         Re        3.67600   
         Os        3.60530   
         Os4+      3.60530   
         Ir        3.53130   
         Ir3+      3.53130   
         Ir4+      3.53130   
         Pt        3.47070   
         Pt2+      3.47070   
         Pt4+      3.47070   
         Au        3.41630   
         Au1+      3.41630   
         Au3+      3.41630   
         Hg        3.37350   
         Hg1+      3.37350   
         Hg2+      3.37350   
         Tl        3.34590   
         TL1+      3.34590   
         Tl3+      3.34590   
         Pb        3.32330   
         Pb2+      3.32330   
         Pb4+      3.32330   
         Bi        3.31880   
         Bi3+      3.31880   
         Bi5+      3.31880   
         Po        3.32030   
         At        3.34250   
         Rn        3.37780   
         Fr        3.41990   
         Ra        3.47530   
         Ra2+      3.47530   
         Ac        3.49020   
         Ac3+      3.49020   
         Th        3.61060   
         Th4+      3.61060   
         Pa        3.68630   
         U         3.76650   
         U3+       3.76650   
         U4+       3.76650   
         U6+       3.76650   
         Np        3.82870   
         Np3+      3.82870   
         Np4+      3.82870   
         Np6+      3.82870   
         Pu        3.88970   
         Pu3+      3.88970   
         Pu4+      3.88970   
         Pu6+      3.88970   
         Am        3.95060   
         Cm        4.01470   
         Bk        4.07780   
         Cf        4.14210 

save_


save__atom_type_scat.hi_ang_Fox_c1

_definition.id                          '_atom_type_scat.hi_ang_Fox_c1'
loop_
  _alias.definition_id
         '_atom_type_scat.hi_ang_Fox_c1' 
_name.category_id                       atom_type_scat
_name.object_id                         hi_ang_Fox_c1
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
    The set of data items used to define Fox et al.  coefficients
     for generation of high angle (s >2.0) X-ray scattering factors.

        Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         -.5       
         D         -.5       
         H1-       -.5       
         He        -3.433    
         Li        -2.4366   
         Li1+      -2.4366   
         Be        -1.9459   
         Be2+      -1.9459   
         B         -1.8556   
         C         -1.56760  
         N         -1.20190  
         O         -0.83742  
         O1-       -0.83742  
         F         -0.63203  
         F1-       -0.63203  
         Ne        -0.50221  
         Na        -0.26294  
         Na1+      -0.26294  
         Mg        -0.13144  
         Mg2+      -0.13144  
         Al        -0.08756  
         Al3+      -0.08756  
         Si        -0.09888  
         Si4+      -0.09888  
         P         -0.21262  
         S         -0.40325  
         Cl        -0.63936  
         Cl1-      -0.63936  
         Ar        -0.92776  
         K         -1.24530  
         K1+       -1.24530  
         Ca        -1.55670  
         Ca2+      -1.55670  
         Sc        -1.81380  
         Sc3+      -1.81380  
         Ti        -2.01150  
         Ti2+      -2.01150  
         Ti3+      -2.01150  
         Ti4+      -2.01150  
         V         -2.13920  
         V2+       -2.13920  
         V3+       -2.13920  
         V5+       -2.13920  
         Cr        -2.19000  
         Cr2+      -2.19000  
         Cr3+      -2.19000  
         Mn        -2.18850  
         Mn2+      -2.18850  
         Mn3+      -2.18850  
         Mn4+      -2.18850  
         Fe        -2.11080  
         Fe2+      -2.11080  
         Fe3+      -2.11080  
         Co        -1.99650  
         Co2+      -1.99650  
         Co3+      -1.99650  
         Ni        -1.88690  
         Ni2+      -1.88690  
         Ni3+      -1.88690  
         Cu        -1.65500  
         Cu1+      -1.65500  
         Cu2+      -1.65500  
         Zn        -1.45100  
         Zn2+      -1.45100  
         Ga        -1.23910  
         Ga3+      -1.23910  
         Ge        -1.02230  
         Ge4+      -1.02230  
         As        -0.81038  
         Se        -0.61110  
         Br        -0.43308  
         Br1-      -0.43308  
         Kr        -0.27244  
         Rb        -0.14328  
         Rb1+      -0.14328  
         Sr        -0.04770  
         Sr2+      -0.04770  
         Y         0.01935   
         Y3+       0.01935   
         Zr        0.08618   
         Zr4+      0.08618   
         Nb        0.05381   
         Nb3+      0.05381   
         Nb5+      0.05381   
         Mo        -0.00655  
         Mo3+      -0.00655  
         Mo5+      -0.00655  
         Mo6+      -0.00655  
         Tc        -0.05737  
         Ru        -0.15040  
         Ru3+      -0.15040  
         Ru4+      -0.15040  
         Rh        -0.25906  
         Rh3+      -0.25906  
         Rh4+      -0.25906  
         Pd        -0.39137  
         Pd2+      -0.39137  
         Pd4+      -0.39137  
         Ag        -0.56119  
         Ag1+      -0.56119  
         Ag2+      -0.56119  
         Cd        -0.71450  
         Cd2+      -0.71450  
         In        -0.89697  
         In3+      -0.89697  
         Sn        -1.02990  
         Sn2+      -1.02990  
         Sn4+      -1.02990  
         Sb        -1.18270  
         Sb3+      -1.18270  
         Sb5+      -1.18270  
         Te        -1.30980  
         I         -1.45080  
         I1-       -1.45080  
         Xe        -1.56330  
         Cs        -1.65420  
         Cs1+      -1.65420  
         Ba        -1.72570  
         Ba2+      -1.72570  
         La        -1.77070  
         La3+      -1.77070  
         Ce        -1.81790  
         Ce3+      -1.81790  
         Ce4+      -1.81790  
         Pr        -1.81390  
         Pr3+      -1.81390  
         Pr4+      -1.81390  
         Nd        -1.80800  
         Nd3+      -1.80800  
         Pm        -1.76600  
         Sm        -1.71410  
         Sm3+      -1.71410  
         Eu        -1.64140  
         Eu2+      -1.64140  
         Eu3+      -1.64140  
         Gd        -1.55750  
         Gd3+      -1.55750  
         Tb        -1.45520  
         Tb3+      -1.45520  
         Dy        -1.36440  
         Dy3+      -1.36440  
         Ho        -1.27460  
         Ho3+      -1.27460  
         Er        -1.18170  
         Er3+      -1.18170  
         Tm        -1.09060  
         Tm3+      -1.09060  
         Yb        -1.00310  
         Yb2+      -1.00310  
         Yb3+      -1.00310  
         Lu        -0.90518  
         Lu3+      -0.90518  
         Hf        -0.80978  
         Hf4+      -0.80978  
         Ta        -0.70599  
         Ta5+      -0.70599  
         W         -0.61807  
         W6+       -0.61807  
         Re        -0.52688  
         Os        -0.45420  
         Os4+      -0.45420  
         Ir        -0.37856  
         Ir3+      -0.37856  
         Ir4+      -0.37856  
         Pt        -0.31534  
         Pt2+      -0.31534  
         Pt4+      -0.31534  
         Au        -0.25987  
         Au1+      -0.25987  
         Au3+      -0.25987  
         Hg        -0.21428  
         Hg1+      -0.21428  
         Hg2+      -0.21428  
         Tl        -0.18322  
         TL1+      -0.18322  
         Tl3+      -0.18322  
         Pb        -0.15596  
         Pb2+      -0.15596  
         Pb4+      -0.15596  
         Bi        -0.14554  
         Bi3+      -0.14554  
         Bi5+      -0.14554  
         Po        -0.13999  
         At        -0.15317  
         Rn        -0.17800  
         Fr        -0.20823  
         Ra        -0.25005  
         Ra2+      -0.25005  
         Ac        -0.25109  
         Ac3+      -0.25109  
         Th        -0.35409  
         Th4+      -0.35409  
         Pa        -0.41329  
         U         -0.47542  
         U3+       -0.47542  
         U4+       -0.47542  
         U6+       -0.47542  
         Np        -0.51955  
         Np3+      -0.51955  
         Np4+      -0.51955  
         Np6+      -0.51955  
         Pu        -0.56296  
         Pu3+      -0.56296  
         Pu4+      -0.56296  
         Pu6+      -0.56296  
         Am        -0.60554  
         Cm        -0.65062  
         Bk        -0.69476  
         Cf        -0.73977 

save_


save__atom_type_scat.hi_ang_Fox_c2

_definition.id                          '_atom_type_scat.hi_ang_Fox_c2'
loop_
  _alias.definition_id
         '_atom_type_scat.hi_ang_Fox_c2' 
_name.category_id                       atom_type_scat
_name.object_id                         hi_ang_Fox_c2
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
    The set of data items used to define Fox et al.  coefficients
     for generation of high angle (s >2.0) X-ray scattering factors.

        Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .0        
         D         .0        
         H1-       .0        
         He        4.8007    
         Li        2.325     
         Li1+      2.325     
         Be        1.3046    
         Be2+      1.3046    
         B         1.6044    
         C         1.18930   
         N         0.51064   
         O         -0.16738  
         O1-       -0.16738  
         F         -0.40207  
         F1-       -0.40207  
         Ne        -0.53648  
         Na        -0.87884  
         Na1+      -0.87884  
         Mg        -1.20900  
         Mg2+      -1.20900  
         Al        -0.95431  
         Al3+      -0.95431  
         Si        -0.98356  
         Si4+      -0.98356  
         P         -0.37390  
         S         0.20094   
         Cl        0.84722   
         Cl1-      0.84722   
         Ar        1.59220   
         K         2.38330   
         K1+       2.38330   
         Ca        3.13170   
         Ca2+      3.13170   
         Sc        3.71390   
         Sc3+      3.71390   
         Ti        4.13170   
         Ti2+      4.13170   
         Ti3+      4.13170   
         Ti4+      4.13170   
         V         4.35610   
         V2+       4.35610   
         V3+       4.35610   
         V5+       4.35610   
         Cr        4.38670   
         Cr2+      4.38670   
         Cr3+      4.38670   
         Mn        4.27960   
         Mn2+      4.27960   
         Mn3+      4.27960   
         Mn4+      4.27960   
         Fe        3.98170   
         Fe2+      3.98170   
         Fe3+      3.98170   
         Co        3.60630   
         Co2+      3.60630   
         Co3+      3.60630   
         Ni        3.12390   
         Ni2+      3.12390   
         Ni3+      3.12390   
         Cu        2.60290   
         Cu1+      2.60290   
         Cu2+      2.60290   
         Zn        2.03390   
         Zn2+      2.03390   
         Ga        1.46160   
         Ga3+      1.46160   
         Ge        0.89119   
         Ge4+      0.89119   
         As        0.34861   
         Se        -0.14731  
         Br        -0.57381  
         Br1-      -0.57381  
         Kr        -0.95570  
         Rb        -1.22600  
         Rb1+      -1.22600  
         Sr        -1.41100  
         Sr2+      -1.41100  
         Y         -1.52240  
         Y3+       -1.52240  
         Zr        -1.49190  
         Zr4+      -1.49190  
         Nb        -1.50070  
         Nb3+      -1.50070  
         Nb5+      -1.50070  
         Mo        -1.25340  
         Mo3+      -1.25340  
         Mo5+      -1.25340  
         Mo6+      -1.25340  
         Tc        -1.07450  
         Ru        -0.77694  
         Ru3+      -0.77694  
         Ru4+      -0.77694  
         Rh        -0.44719  
         Rh3+      -0.44719  
         Rh4+      -0.44719  
         Pd        -0.05894  
         Pd2+      -0.05894  
         Pd4+      -0.05894  
         Ag        0.42189   
         Ag1+      0.42189   
         Ag2+      0.42189   
         Cd        0.84482   
         Cd2+      0.84482   
         In        1.35030   
         In3+      1.35030   
         Sn        1.68990   
         Sn2+      1.68990   
         Sn4+      1.68990   
         Sb        2.08920   
         Sb3+      2.08920   
         Sb5+      2.08920   
         Te        2.41170   
         I         2.76730   
         I1-       2.76730   
         Xe        3.04200   
         Cs        3.25450   
         Cs1+      3.25450   
         Ba        3.41320   
         Ba2+      3.41320   
         La        3.49970   
         La3+      3.49970   
         Ce        3.60280   
         Ce3+      3.60280   
         Ce4+      3.60280   
         Pr        3.56480   
         Pr3+      3.56480   
         Pr4+      3.56480   
         Nd        3.51970   
         Nd3+      3.51970   
         Pm        3.37430   
         Sm        3.20800   
         Sm3+      3.20800   
         Eu        2.98580   
         Eu2+      2.98580   
         Eu3+      2.98580   
         Gd        2.73190   
         Gd3+      2.73190   
         Tb        2.43770   
         Tb3+      2.43770   
         Dy        2.17540   
         Dy3+      2.17540   
         Ho        1.92540   
         Ho3+      1.92540   
         Er        1.67060   
         Er3+      1.67060   
         Tm        1.42390   
         Tm3+      1.42390   
         Yb        1.18810   
         Yb2+      1.18810   
         Yb3+      1.18810   
         Lu        0.92889   
         Lu3+      0.92889   
         Hf        0.67951   
         Hf4+      0.67951   
         Ta        0.41103   
         Ta5+      0.41103   
         W         0.18568   
         W6+       0.18568   
         Re        -0.04706  
         Os        -0.22529  
         Os4+      -0.22529  
         Ir        -0.41174  
         Ir3+      -0.41174  
         Ir4+      -0.41174  
         Pt        -0.56487  
         Pt2+      -0.56487  
         Pt4+      -0.56487  
         Au        -0.69030  
         Au1+      -0.69030  
         Au3+      -0.69030  
         Hg        -0.79013  
         Hg1+      -0.79013  
         Hg2+      -0.79013  
         Tl        -0.84911  
         TL1+      -0.84911  
         Tl3+      -0.84911  
         Pb        -0.89878  
         Pb2+      -0.89878  
         Pb4+      -0.89878  
         Bi        -0.90198  
         Bi3+      -0.90198  
         Bi5+      -0.90198  
         Po        -0.89333  
         At        -0.83350  
         Rn        -0.74320  
         Fr        -0.64000  
         Ra        -0.50660  
         Ra2+      -0.50660  
         Ac        -0.49651  
         Ac3+      -0.49651  
         Th        -0.18926  
         Th4+      -0.18926  
         Pa        -0.01192  
         U         0.16850   
         U3+       0.16850   
         U4+       0.16850   
         U6+       0.16850   
         Np        0.29804   
         Np3+      0.29804   
         Np4+      0.29804   
         Np6+      0.29804   
         Pu        0.42597   
         Pu3+      0.42597   
         Pu4+      0.42597   
         Pu6+      0.42597   
         Am        0.54967   
         Cm        0.67922   
         Bk        0.80547   
         Cf        0.93342 

save_


save__atom_type_scat.hi_ang_Fox_c3

_definition.id                          '_atom_type_scat.hi_ang_Fox_c3'
loop_
  _alias.definition_id
         '_atom_type_scat.hi_ang_Fox_c3' 
_name.category_id                       atom_type_scat
_name.object_id                         hi_ang_Fox_c3
_type.contents                          Real
_type.purpose                           Number
_description.text                       
;
    The set of data items used to define Fox et al.  coefficients
     for generation of high angle (s >2.0) X-ray scattering factors.

        Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5
;
_enumeration.def_index_id               '_atom_type.symbol'
_type.source                            Assigned
_type.container                         Single
_definition.update                      2012-11-29
_units.code                             none
loop_
  _enumeration_default.index
  _enumeration_default.value
         H         .0        
         D         .0        
         H1-       .0        
         He        -2.5476   
         Li        -.71949   
         Li1+      -.71949   
         Be        -0.04297  
         Be2+      -0.04297  
         B         -0.65981  
         C         -0.42715  
         N         0.02472   
         O         0.47500   
         O1-       0.47500   
         F         0.54352   
         F1-       0.54352   
         Ne        0.60957   
         Na        0.76974   
         Na1+      0.76974   
         Mg        0.82738   
         Mg2+      0.82738   
         Al        0.72294   
         Al3+      0.72294   
         Si        0.55631   
         Si4+      0.55631   
         P         0.20731   
         S         -0.26058  
         Cl        -0.76135  
         Cl1-      -0.76135  
         Ar        -1.32510  
         K         -1.91290  
         K1+       -1.91290  
         Ca        -2.45670  
         Ca2+      -2.45670  
         Sc        -2.85330  
         Sc3+      -2.85330  
         Ti        -3.11710  
         Ti2+      -3.11710  
         Ti3+      -3.11710  
         Ti4+      -3.11710  
         V         -3.22040  
         V2+       -3.22040  
         V3+       -3.22040  
         V5+       -3.22040  
         Cr        -3.17520  
         Cr2+      -3.17520  
         Cr3+      -3.17520  
         Mn        -3.02150  
         Mn2+      -3.02150  
         Mn3+      -3.02150  
         Mn4+      -3.02150  
         Fe        -2.71990  
         Fe2+      -2.71990  
         Fe3+      -2.71990  
         Co        -2.37050  
         Co2+      -2.37050  
         Co3+      -2.37050  
         Ni        -1.94290  
         Ni2+      -1.94290  
         Ni3+      -1.94290  
         Cu        -1.49760  
         Cu1+      -1.49760  
         Cu2+      -1.49760  
         Zn        -1.02160  
         Zn2+      -1.02160  
         Ga        -0.55471  
         Ga3+      -0.55471  
         Ge        -0.09984  
         Ge4+      -0.09984  
         As        0.32231   
         Se        0.69837   
         Br        1.00950   
         Br1-      1.00950   
         Kr        1.27070   
         Rb        1.45320   
         Rb1+      1.45320   
         Sr        1.55410   
         Sr2+      1.55410   
         Y         1.59630   
         Y3+       1.59630   
         Zr        1.51820   
         Zr4+      1.51820   
         Nb        1.50150   
         Nb3+      1.50150   
         Nb5+      1.50150   
         Mo        1.24010   
         Mo3+      1.24010   
         Mo5+      1.24010   
         Mo6+      1.24010   
         Tc        1.06630   
         Ru        0.79060   
         Ru3+      0.79060   
         Ru4+      0.79060   
         Rh        0.49443   
         Rh3+      0.49443   
         Rh4+      0.49443   
         Pd        0.15404   
         Pd2+      0.15404   
         Pd4+      0.15404   
         Ag        -0.25659  
         Ag1+      -0.25659  
         Ag2+      -0.25659  
         Cd        -0.60990  
         Cd2+      -0.60990  
         In        -1.03910  
         In3+      -1.03910  
         Sn        -1.29860  
         Sn2+      -1.29860  
         Sn4+      -1.29860  
         Sb        -1.61640  
         Sb3+      -1.61640  
         Sb5+      -1.61640  
         Te        -1.86420  
         I         -2.13920  
         I1-       -2.13920  
         Xe        -2.34290  
         Cs        -2.49220  
         Cs1+      -2.49220  
         Ba        -2.59590  
         Ba2+      -2.59590  
         La        -2.64050  
         La3+      -2.64050  
         Ce        -2.70670  
         Ce3+      -2.70670  
         Ce4+      -2.70670  
         Pr        -2.65180  
         Pr3+      -2.65180  
         Pr4+      -2.65180  
         Nd        -2.59010  
         Nd3+      -2.59010  
         Pm        -2.44210  
         Sm        -2.28170  
         Sm3+      -2.28170  
         Eu        -2.07460  
         Eu2+      -2.07460  
         Eu3+      -2.07460  
         Gd        -1.84040  
         Gd3+      -1.84040  
         Tb        -1.57950  
         Tb3+      -1.57950  
         Dy        -1.34550  
         Dy3+      -1.34550  
         Ho        -1.13090  
         Ho3+      -1.13090  
         Er        -0.91467  
         Er3+      -0.91467  
         Tm        -0.70804  
         Tm3+      -0.70804  
         Yb        -0.51120  
         Yb2+      -0.51120  
         Yb3+      -0.51120  
         Lu        -0.29820  
         Lu3+      -0.29820  
         Hf        -0.09620  
         Hf4+      -0.09620  
         Ta        0.11842   
         Ta5+      0.11842   
         W         0.29787   
         W6+       0.29787   
         Re        0.48180   
         Os        0.61700   
         Os4+      0.61700   
         Ir        0.75967   
         Ir3+      0.75967   
         Ir4+      0.75967   
         Pt        0.87492   
         Pt2+      0.87492   
         Pt4+      0.87492   
         Au        0.96224   
         Au1+      0.96224   
         Au3+      0.96224   
         Hg        1.02850   
         Hg1+      1.02850   
         Hg2+      1.02850   
         Tl        1.05970   
         TL1+      1.05970   
         Tl3+      1.05970   
         Pb        1.08380   
         Pb2+      1.08380   
         Pb4+      1.08380   
         Bi        1.06850   
         Bi3+      1.06850   
         Bi5+      1.06850   
         Po        1.04380   
         At        0.97641   
         Rn        0.88510   
         Fr        0.78354   
         Ra        0.65836   
         Ra2+      0.65836   
         Ac        0.64340   
         Ac3+      0.64340   
         Th        0.36849   
         Th4+      0.36849   
         Pa        0.20878   
         U         0.05060   
         U3+       0.05060   
         U4+       0.05060   
         U6+       0.05060   
         Np        -0.06566  
         Np3+      -0.06566  
         Np4+      -0.06566  
         Np6+      -0.06566  
         Pu        -0.18080  
         Pu3+      -0.18080  
         Pu4+      -0.18080  
         Pu6+      -0.18080  
         Am        -0.29112  
         Cm        -0.40588  
         Bk        -0.51729  
         Cf        -0.62981 

save_


save__atom_type_scat.hi_ang_Fox_coeffs

_definition.id                          '_atom_type_scat.hi_ang_Fox_coeffs'
loop_
  _alias.definition_id
         '_atom_type_scat.hi_ang_Fox_coeffs' 
_definition.update                      2012-11-30
_description.text                       
;
     The set of Fox et al. coefficients for generating high angle
     X-ray scattering factors. [ c0, c1, c2, c3 ]
     Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5
;
_name.category_id                       atom_type_scat
_name.object_id                         hi_ang_Fox_coeffs
_type.purpose                           Number
_type.source                            Derived
_type.container                         List
_type.contents                          Real
_type.dimension [4]
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
     With t  as  atom_type_scat
 
    _atom_type_scat.hi_ang_Fox_coeffs  =  \
     [t.hi_ang_Fox_c0,t.hi_ang_Fox_c1,t.hi_ang_Fox_c2,t.hi_ang_Fox_c3]
; 

save_


save__atom_type_scat.key

_definition.id                          '_atom_type_scat.key'
loop_
  _alias.definition_id
         '_atom_type_scat.key' 
_definition.update                      2012-11-20
_description.text                       
;
     Value is a unique key to a set of ATOM_TYPE_SCAT items in a
     looped list. This list may be joined with the ATOM_TYPE list.
;
_name.category_id                       atom_type_scat
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _atom_type_scat.key = _atom_type_scat.symbol'

save_


save__atom_type_scat.length_neutron

_definition.id                          '_atom_type_scat.length_neutron'
loop_
  _alias.definition_id
         '_atom_type_scat.length_neutron'        
         '_atom_type_scat_length_neutron'        
         '_atom_type.scat_length_neutron' 
_definition.update                      2012-11-20
_description.text                       
;
     The bound coherent scattering length for the atom type at the
     isotopic composition used for the diffraction experiment.
;
_name.category_id                       atom_type_scat
_name.object_id                         length_neutron
_type.purpose                           Number
_type.source                            Assigned
_type.container                         Single
_type.contents                          Real
_enumeration.default                    0.0
_units.code                             femtometres

save_


save__atom_type_scat.source

_definition.id                          '_atom_type_scat.source'
loop_
  _alias.definition_id
         '_atom_type_scat.source'      
         '_atom_type_scat_source'      
         '_atom_type.scat_source' 
_definition.update                      2012-11-20
_description.text                       
;
     Reference to source of scattering factors used for this atom type.
;
_name.category_id                       atom_type_scat
_name.object_id                         source
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'International Tables Vol. IV Table 2.4.6B' 

save_


save__atom_type_scat.symbol

_definition.id                          '_atom_type_scat.symbol'
loop_
  _alias.definition_id
         '_atom_type_scat.symbol'      
         '_atom_type_scat_symbol' 
_definition.update                      2013-01-23
_description.text                       
;
     The identity of the atom specie(s) representing this atom type.
     See _atom_type.symbol for further details.
;
_name.category_id                       atom_type_scat
_name.object_id                         symbol
_name.linked_item_id                    '_atom_type.symbol'
_type.purpose                           Encode
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code

save_


save__atom_type_scat.versus_stol_list

_definition.id                          '_atom_type_scat.versus_stol_list'
loop_
  _alias.definition_id
         '_atom_type_scat.versus_stol_list'      
         '_atom_type_scat_versus_stol_list'      
         '_atom_type.scat_versus_stol_list' 
_definition.update                      2013-04-17
_description.text                       
;
     List of scattering factors as a function of sin theta on lambda.
     List has the form ['<stol value>':'<scatfac>', ....] in
     increments of 0.01, increasing from 0.0.
;
_name.category_id                       atom_type_scat
_name.object_id                         versus_stol_list
_type.purpose                           Number
_type.source                            Assigned
_type.container                         List
_type.contents                          'List(Real,Real)'
_type.dimension []
_units.code                             none

save_


save_REFINE

_definition.id                          REFINE
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-20
_description.text                       
;
     The CATEGORY of data items used to specify information about the
     refinement of the structural model.
;
_name.category_id                       STRUCTURE
_name.object_id                         REFINE

save_


save__refine.special_details

_definition.id                          '_refine.special_details'
loop_
  _alias.definition_id
         '_refine.special_details'     
         '_refine_special_details'     
         '_refine.details' 
_definition.update                      2012-11-20
_description.text                       
;
     Details of the refinement not specified by other data items.
;
_name.category_id                       refine
_name.object_id                         special_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save_REFINE_DIFF

_definition.id                          REFINE_DIFF
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-20
_description.text                       
;
     The CATEGORY of data items which specify the electron density limits
     in a difference Fourier map after the structure has been refined. The
     rms value is with respect to the arithmetic mean density, and is derived
     from summations over each grid point in the asymmetric unit of the cell.
;
_name.category_id                       REFINE
_name.object_id                         REFINE_DIFF

save_


save__refine_diff.density_max

_definition.id                          '_refine_diff.density_max'
loop_
  _alias.definition_id
         '_refine_diff.density_max'    
         '_refine_diff_density_max'    
         '_refine.diff_density_max' 
_definition.update                      2012-11-20
_description.text                       
;
     Maximum density value in a difference Fourier map.
;
_name.category_id                       refine_diff
_name.object_id                         density_max
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      -100.:
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
; 

save_


save__refine_diff.density_max_su

_definition.id                          '_refine_diff.density_max_su'
loop_
  _alias.definition_id
         '_refine_diff.density_max_su'           
         '_refine_diff_density_max_su'           
         '_refine.diff_density_max_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty of the
     Maximum density value in a difference Fourier map.
;
_name.category_id                       refine_diff
_name.object_id                         density_max_su
_name.linked_item_id                    '_refine_diff.density_max'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real

save_


save__refine_diff.density_min

_definition.id                          '_refine_diff.density_min'
loop_
  _alias.definition_id
         '_refine_diff.density_min'    
         '_refine_diff_density_min'    
         '_refine.diff_density_min' 
_definition.update                      2012-11-20
_description.text                       
;
     Miniumum density value in a difference Fourier map.
;
_name.category_id                       refine_diff
_name.object_id                         density_min
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      :100.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
; 

save_


save__refine_diff.density_min_su

_definition.id                          '_refine_diff.density_min_su'
loop_
  _alias.definition_id
         '_refine_diff.density_min_su'           
         '_refine_diff_density_min_su'           
         '_refine.diff_density_min_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty of the
     Miniumum density value in a difference Fourier map.
;
_name.category_id                       refine_diff
_name.object_id                         density_min_su
_name.linked_item_id                    '_refine_diff.density_min'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real

save_


save__refine_diff.density_rms

_definition.id                          '_refine_diff.density_rms'
loop_
  _alias.definition_id
         '_refine_diff.density_rms'    
         '_refine_diff_density_rms'    
         '_refine.diff_density_rms' 
_definition.update                      2012-11-20
_description.text                       
;
     Root mean square density value in a difference Fourier map.
     This value is measured with respect to the arithmetic mean
     density and is derived from summations over each grid point
     in the asymmetric unit of the cell. This quantity is useful
     for assessing the significance of *_min and *_max values,
     and also for defining suitable contour levels.
;
_name.category_id                       refine_diff
_name.object_id                         density_rms
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      -100.:100.
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
; 

save_


save__refine_diff.density_rms_su

_definition.id                          '_refine_diff.density_rms_su'
loop_
  _alias.definition_id
         '_refine_diff.density_rms_su'           
         '_refine_diff_density_rms_su'           
         '_refine.diff_density_rms_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty of the
     Root mean square density value in a difference Fourier map.
;
_name.category_id                       refine_diff
_name.object_id                         density_rms_su
_name.linked_item_id                    '_refine_diff.density_rms'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real

save_


save_REFINE_LS

_definition.id                          REFINE_LS
_definition.scope                       Category
_definition.class                       Set
_definition.update                      2012-11-20
_description.text                       
;
     The CATEGORY of data items used to specify information about the
     refinement of the structural model.
;
_name.category_id                       REFINE
_name.object_id                         REFINE_LS

save_


save__refine_ls.abs_structure_details

_definition.id                          '_refine_ls.abs_structure_details'
loop_
  _alias.definition_id
         '_refine_ls.abs_structure_details'      
         '_refine_ls_abs_structure_details'      
         '_refine.ls_abs_structure_details' 
_definition.update                      2012-11-20
_description.text                       
;
     Details on the absolute structure and how it was determined.
;
_name.category_id                       refine_ls
_name.object_id                         abs_structure_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__refine_ls.abs_structure_Flack

_definition.id                          '_refine_ls.abs_structure_Flack'
loop_
  _alias.definition_id
         '_refine_ls.abs_structure_Flack'        
         '_refine_ls_abs_structure_Flack'        
         '_refine.ls_abs_structure_Flack' 
_definition.update                      2012-11-20
_description.text                       
;
     The measure of absolute structure as defined by Flack (1983).
     For centrosymmetric structures, the only permitted value, if the
     data name is present, is 'inapplicable', represented by '.' .
     For noncentrosymmetric structures, the value must lie in the
     99.97% Gaussian confidence interval  -3u =< x =< 1 + 3u and a
     standard uncertainty (e.s.d.) u must be supplied. The
     _enumeration.range of 0.0:1.0 is correctly interpreted as
     meaning (0.0 - 3u) =< x =< (1.0 + 3u).
     Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_name.category_id                       refine_ls
_name.object_id                         abs_structure_Flack
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:1.0
_units.code                             none

save_


save__refine_ls.abs_structure_Flack_su

_definition.id                          '_refine_ls.abs_structure_Flack_su'
loop_
  _alias.definition_id
         '_refine_ls.abs_structure_Flack_su'     
         '_refine_ls_abs_structure_Flack_su'     
         '_refine.ls_abs_structure_Flack_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty of the
     The measure of absolute structure as defined by Flack (1983).
;
_name.category_id                       refine_ls
_name.object_id                         abs_structure_Flack_su
_name.linked_item_id                    '_refine_ls.abs_structure_Flack'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real

save_


save__refine_ls.abs_structure_Rogers

_definition.id                          '_refine_ls.abs_structure_Rogers'
loop_
  _alias.definition_id
         '_refine_ls.abs_structure_Rogers'       
         '_refine_ls_abs_structure_Rogers'       
         '_refine.ls_abs_structure_Rogers' 
_definition.update                      2012-11-20
_description.text                       
;
     The measure of absolute structure as defined by Rogers (1981).
     The value must lie in the 99.97% Gaussian confidence interval
     -1 -3u =< \h =< 1 + 3u and a standard uncertainty (e.s.d.) u must
     be supplied. The _enumeration.range of -1.0:1.0 is correctly
     interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u).
     Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.
;
_name.category_id                       refine_ls
_name.object_id                         abs_structure_Rogers
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      -1.0:1.0
_units.code                             none

save_


save__refine_ls.abs_structure_Rogers_su

_definition.id                          '_refine_ls.abs_structure_Rogers_su'
loop_
  _alias.definition_id
         '_refine_ls.abs_structure_Rogers_su'    
         '_refine_ls_abs_structure_Rogers_su'    
         '_refine.ls_abs_structure_Rogers_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty of the
     The measure of absolute structure as defined by Rogers (1981).
;
_name.category_id                       refine_ls
_name.object_id                         abs_structure_Rogers_su
_name.linked_item_id                    '_refine_ls.abs_structure_Rogers'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real

save_


save__refine_ls.d_res_high

_definition.id                          '_refine_ls.d_res_high'
loop_
  _alias.definition_id
         '_refine_ls.d_res_high'       
         '_refine_ls_d_res_high'       
         '_refine.ls_d_res_high' 
_definition.update                      2012-11-20
_description.text                       
;
     Highest resolution for the reflections used in refinement.
     This corresponds to the smallest interpanar d value.
;
_name.category_id                       refine_ls
_name.object_id                         d_res_high
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__refine_ls.d_res_low

_definition.id                          '_refine_ls.d_res_low'
loop_
  _alias.definition_id
         '_refine_ls.d_res_low'        
         '_refine_ls_d_res_low'        
         '_refine.ls_d_res_low' 
_definition.update                      2012-11-20
_description.text                       
;
     Lowest resolution for the reflections used in refinement.
     This corresponds to the largest interpanar d value.
;
_name.category_id                       refine_ls
_name.object_id                         d_res_low
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__refine_ls.extinction_coef

_definition.id                          '_refine_ls.extinction_coef'
loop_
  _alias.definition_id
         '_refine_ls.extinction_coef'  
         '_refine_ls_extinction_coef'  
         '_refine.ls_extinction_coef' 
_definition.update                      2012-11-20
_description.text                       
;
     The extinction coefficient used to calculate the correction
     factor applied to the structure-factor data. The nature of the
     extinction coefficient is given in the definitions of
     _refine_ls.extinction_expression and _refine_ls.extinction_method.
     For the 'Zachariasen' method it is the r* value; for the
     'Becker-Coppens type 1 isotropic' method it is the 'g' value.
     For 'Becker-Coppens type 2 isotropic' corrections it is
     the 'rho' value. Note that the magnitude of these values is
     usually of the order of 10000.
     Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30,
           129-147, 148-153.
           Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
           Larson, A. C. (1967). Acta Cryst. 23, 664-665.
;
_name.category_id                       refine_ls
_name.object_id                         extinction_coef
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             none
loop_
  _description_example.case
  _description_example.detail
         3472(52)  'Zachariasen coefficient r* = 0.347(5)e+04' 

save_


save__refine_ls.extinction_coef_su

_definition.id                          '_refine_ls.extinction_coef_su'
loop_
  _alias.definition_id
         '_refine_ls.extinction_coef_su'         
         '_refine_ls_extinction_coef_su'         
         '_refine.ls_extinction_coef_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty of the extinction coefficient
;
_name.category_id                       refine_ls
_name.object_id                         extinction_coef_su
_name.linked_item_id                    '_refine_ls.extinction_coef'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.:
_units.code                             none

save_


save__refine_ls.extinction_expression

_definition.id                          '_refine_ls.extinction_expression'
loop_
  _alias.definition_id
         '_refine_ls.extinction_expression'      
         '_refine_ls_extinction_expression'      
         '_refine.ls_extinction_expression' 
_definition.update                      2012-11-20
_description.text                       
;
     Description of or reference to the extinction-correction equation
     used to apply the data item  _refine_ls.extinction_coef. This
     information should be sufficient to reproduce the extinction-
     correction factors applied to the structure factors.
;
_name.category_id                       refine_ls
_name.object_id                         extinction_expression
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
  _description_example.detail
         'Larson approach'   
;      Larson, A. C. (1970). "Crystallographic Computing", edited by
              F. R. Ahmed. Eq. (22) p. 292.  Copenhagen: Munksgaard.
; 

save_


save__refine_ls.extinction_method

_definition.id                          '_refine_ls.extinction_method'
loop_
  _alias.definition_id
         '_refine_ls.extinction_method'          
         '_refine_ls_extinction_method'          
         '_refine.ls_extinction_method' 
_definition.update                      2012-11-20
_description.text                       
;
     Description of the extinction correction method applied with the
     data item _refine_ls.extinction_coef. This description should
     include information about the correction method, either 'Becker-
     Coppens' or 'Zachariasen'. The latter is sometimes referred to as
     the 'Larson' method even though it employs Zachariasen's formula.
 
     The Becker-Coppens procedure is referred to as 'type 1' when
     correcting secondary extinction dominated by the mosaic spread;
     as 'type 2' when secondary extinction is dominated by particle
     size and includes a primary extinction component; and as 'mixed'
     when there are types 1 and 2.
 
     For the Becker-Coppens method it is also necessary to set the
     mosaic distribution as either 'Gaussian' or 'Lorentzian'; and the
     nature of the extinction as 'isotropic' or 'anisotropic'. Note
     that if either the 'mixed' or 'anisotropic' corrections are applied
     the multiple coefficients cannot be contained in the
     _refine_ls.extinction_coef and must be listed in *.special_details.
 
     Ref:  Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-153.
           Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
           Larson, A. C. (1967). Acta Cryst. 23, 664-665.
;
_name.category_id                       refine_ls
_name.object_id                         extinction_method
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         Zachariasen         
         'B-C type 2 Gaussian isotropic' 

save_


save__refine_ls.F_calc_details

_definition.id                          '_refine_ls.F_calc_details'
loop_
  _alias.definition_id
         '_refine_ls.F_calc_details'   
         '_refine_ls_F_calc_details' 
_definition.update                      2013-01-21
_description.text                       
;
     Details concerning the evaluation of the structure factors
     using the expression given in _refine_ls.F_calc_formula.
;
_name.category_id                       refine_ls
_name.object_id                         F_calc_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         'Gaussian integration using 16 points'  
         
; Bessel functions expansion up to 5th
                               order. estimated accuracy of Bessel
                               function  better than 0.001 electrons
; 

save_


save__refine_ls.F_calc_formula

_definition.id                          '_refine_ls.F_calc_formula'
loop_
  _alias.definition_id
         '_refine_ls.F_calc_formula'   
         '_refine_ls_F_calc_formula' 
_definition.update                      2013-01-23
_description.text                       
;
     Analytical expression used to calculate the structure factors.
;
_name.category_id                       refine_ls
_name.object_id                         F_calc_formula
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text

save_


save__refine_ls.F_calc_precision

_definition.id                          '_refine_ls.F_calc_precision'
loop_
  _alias.definition_id
         '_refine_ls.F_calc_precision'           
         '_refine_ls_F_calc_precision' 
_definition.update                      2013-01-21
_description.text                       
;
     Estimate of the precision resulting from the numerical
     approximations made during the evaluation of the structure
     factors using the expression _refine_ls.F_calc_formula
     following the method outlined in _refine_ls.F_calc_details.
;
_name.category_id                       refine_ls
_name.object_id                         F_calc_precision
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
loop_
  _method.purpose
  _method.expression
         Definition          
;
         If (_diffrn_radiation.probe == "neutron")  _units.code =  "femtometres"
    Else If (_diffrn_radiation.probe == "electron") _units.code =  "volts"
    Else                                            _units.code =  "electrons"
; 

save_


save__refine_ls.goodness_of_fit_all

_definition.id                          '_refine_ls.goodness_of_fit_all'
loop_
  _alias.definition_id
         '_refine_ls.goodness_of_fit_all'        
         '_refine_ls_goodness_of_fit_all'        
         '_refine.ls_goodness_of_fit_all' 
_definition.update                      2012-11-20
_description.text                       
;
     Least-squares goodness-of-fit parameter S for all reflections after
     the final cycle of refinement. Ideally, account should be taken of
     parameters restrained in the least squares.
 
              {  sum { w [ Y(meas) - Y(calc) ]^2^ }  }^1/2^
          S = { ------------------------------------ }
              {            Nref - Nparam             }
 
          Y(meas) = the measured coefficients
                    (see _refine_ls.structure_factor_coef)
          Y(calc) = the calculated coefficients
                    (see _refine_ls.structure_factor_coef)
          w       = the least-squares reflection weight
                    [1/(u^2^)]
          u       = standard uncertainty
          Nref   = the number of reflections used in the refinement
          Nparam = the number of refined parameters
          and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         goodness_of_fit_all
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.goodness_of_fit_all_su

_definition.id                          '_refine_ls.goodness_of_fit_all_su'
loop_
  _alias.definition_id
         '_refine_ls.goodness_of_fit_all_su'     
         '_refine_ls_goodness_of_fit_all_su'     
         '_refine.ls_goodness_of_fit_all_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty of the Least-squares goodness-of-fit
     parameter S for all reflections after the final cycle of refinement.
;
_name.category_id                       refine_ls
_name.object_id                         goodness_of_fit_all_su
_name.linked_item_id                    '_refine_ls.goodness_of_fit_all'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.goodness_of_fit_gt

_definition.id                          '_refine_ls.goodness_of_fit_gt'
loop_
  _alias.definition_id
         '_refine_ls.goodness_of_fit_gt'         
         '_refine_ls_goodness_of_fit_gt'         
         '_refine_ls_goodness_of_fit_obs'        
         '_refine.ls_goodness_of_fit_obs'        
         '_refine.ls_goodness_of_fit_gt' 
_definition.update                      2012-11-20
_description.text                       
;
     Least-squares goodness-of-fit parameter S for significantly
     intense reflections, (i.e. 'observed' reflections with values
     greater-than the threshold set in _reflns.threshold_expression),
     after the final cycle. Ideally, account should be taken of
     parameters restrained in the least-squares refinement.
 
              {  sum { w [ Y(meas_gt) - Y(calc) ]^2^ }  }^1/2^
          S = { --------------------------------------- }
              {           Nref - Nparam                 }
 
          Y(meas_gt)  = the 'observed' coefficients
                    (see _refine_ls.structure_factor_coef)
          Y(calc)     = the calculated coefficients
                    (see _refine_ls.structure_factor_coef)
          w       = the least-squares reflection weight
                    [1/(u^2^)]
          u       = standard uncertainty
          Nref   = the number of reflections used in the refinement
          Nparam = the number of refined parameters
          and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         goodness_of_fit_gt
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.goodness_of_fit_gt_su

_definition.id                          '_refine_ls.goodness_of_fit_gt_su'
loop_
  _alias.definition_id
         '_refine_ls.goodness_of_fit_gt_su'      
         '_refine_ls_goodness_of_fit_gt_su'      
         '_refine.ls_goodness_of_fit_gt_esd'     
         '_refine.ls_goodness_of_fit_obs_esd' 
_definition.update                      2012-11-20
_description.text                       
;
     Standard Uncertainty of the Least-squares goodness-of-fit
     parameter S for gt reflections after the final cycle of refinement.
;
_name.category_id                       refine_ls
_name.object_id                         goodness_of_fit_gt_su
_name.linked_item_id                    '_refine_ls.goodness_of_fit_gt'
_type.purpose                           SU
_type.source                            Related
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.goodness_of_fit_ref

_definition.id                          '_refine_ls.goodness_of_fit_ref'
loop_
  _alias.definition_id
         '_refine_ls.goodness_of_fit_ref'        
         '_refine_ls_goodness_of_fit_ref'        
         '_refine.ls_goodness_of_fit_ref' 
_definition.update                      2012-11-20
_description.text                       
;
     Least-squares goodness-of-fit parameter S for those reflections
     included in the final cycle of refinement. Account should be
     taken of restrained parameters.
 
              {  sum { w [ Y(meas) - Y(calc) ]^2^ }  }^1/2^
          S = { ------------------------------------ }
              {            Nref - Nparam             }
 
          Y(meas) = the measured coefficients
                    (see _refine_ls.structure_factor_coef)
          Y(calc) = the calculated coefficients
                    (see _refine_ls.structure_factor_coef)
          w       = the least-squares reflection weight
                    [1/(u^2^)]
          u       = standard uncertainty
          Nref   = the number of reflections used in the refinement
          Nparam = the number of refined parameters
          and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         goodness_of_fit_ref
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.hydrogen_treatment

_definition.id                          '_refine_ls.hydrogen_treatment'
loop_
  _alias.definition_id
         '_refine_ls.hydrogen_treatment'         
         '_refine_ls_hydrogen_treatment'         
         '_refine.ls_hydrogen_treatment' 
_definition.update                      2012-11-20
_description.text                       
;
     Code identifying how hydrogen atoms were treated in the refinement.
;
_name.category_id                       refine_ls
_name.object_id                         hydrogen_treatment
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         refall    'refined all H-atom parameters'         
         refxyz    'refined H-atom coordinates only'       
         refU      'refined H-atom U'  
         s         "only'"   
         noref     'no refinement of H-atom parameters'    
         constr    'H-atom parameters constrained'         
         hetero    
;H-atom parameters constrained for H on C, all
               H-atom parameters refined for H on heteroatoms
;        
         heteroxyz           
;H-atom parameters constrained for H on C, refined
               H-atom coordinates only for H on heteroatoms
;        
         heteroU   
;H-atom parameters constrained for H on C, refined
               H-atom U's only for H on heteroatoms
;        
         heteronoref         
;H-atom parameters constrained for H on C, no
               refinement of H-atom parameters for H on heteroatoms
;        
         hetero-mixed        
;H-atom parameters constrained for H on C and some
               heteroatoms, all H-atom parameters refined
               for H on remaining heteroatoms
;        
         heteroxyz-mixed     
;H-atom parameters constrained for H on C and some
               heteroatoms, refined H-atom coordinates only
               for H on remaining heteroatoms
;        
         heteroU-mixed       
;H-atom parameters constrained for H on C and some
               heteroatoms, refined H-atom U's only for H on
               remaining heteroatoms
;        
         heteronoref-mixed   
;H-atom parameters constrained for H on C and some
               heteroatoms, no refinement of H-atom parameters
               for H on remaining heteroatoms
;        
         mixed     'some constrained, some independent'    
         undef     'H-atom parameters not defined' 
_enumeration.default                    undef

save_


save__refine_ls.matrix_type

_definition.id                          '_refine_ls.matrix_type'
loop_
  _alias.definition_id
         '_refine_ls.matrix_type'      
         '_refine_ls_matrix_type'      
         '_refine.ls_matrix_type' 
_definition.update                      2012-11-20
_description.text                       
;
     Code identifying the matrix type used for least-squares derivatives.
;
_name.category_id                       refine_ls
_name.object_id                         matrix_type
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         full      full      
         fullcycle           'full with fixed elements per cycle'    
         atomblock           'block diagonal per atom'     
         userblock           'user-defined blocks'         
         diagonal  'diagonal elements only'      
         sparse    'selected elements only' 
_enumeration.default                    full

save_


save__refine_ls.number_constraints

_definition.id                          '_refine_ls.number_constraints'
loop_
  _alias.definition_id
         '_refine_ls.number_constraints'         
         '_refine_ls_number_constraints'         
         '_refine.ls_number_constraints' 
_definition.update                      2012-11-20
_description.text                       
;
     Number of constrained (non-refined or dependent) parameters
     in the least-squares process. These may be due to symmetry or any
     other constraint process (e.g. rigid-body refinement). See also
     _atom_site.constraints and _atom_site.refinement_flags. A general
     description of constraints may appear in _refine.special_details.
;
_name.category_id                       refine_ls
_name.object_id                         number_constraints
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:
_enumeration.default                    0

save_


save__refine_ls.number_parameters

_definition.id                          '_refine_ls.number_parameters'
loop_
  _alias.definition_id
         '_refine_ls.number_parameters'          
         '_refine_ls_number_parameters'          
         '_refine.ls_number_parameters' 
_definition.update                      2012-11-20
_description.text                       
;
     Number of parameters refined in the least-squares process. If
     possible this number should include the restrained parameters.
     The restrained parameters are distinct from the constrained
     parameters (where one or more parameters are linearly dependent
     on the refined value of another).  Least-squares restraints
     often depend on geometry or energy considerations and this
     makes their direct contribution to this number, and to the
     goodness-of-fit calculation, difficult to assess.
;
_name.category_id                       refine_ls
_name.object_id                         number_parameters
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__refine_ls.number_reflns

_definition.id                          '_refine_ls.number_reflns'
loop_
  _alias.definition_id
         '_refine_ls.number_reflns'    
         '_refine_ls_number_reflns'    
         '_refine.ls_number_reflns_all' 
_definition.update                      2012-11-20
_description.text                       
;
     Number of unique reflections used in the least-squares refinement.
;
_name.category_id                       refine_ls
_name.object_id                         number_reflns
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      1:

save_


save__refine_ls.number_reflns_gt

_definition.id                          '_refine_ls.number_reflns_gt'
loop_
  _alias.definition_id
         '_refine_ls.number_reflns_gt'           
         '_refine_ls_number_reflns_gt'           
         '_refine.ls_number_reflns_obs' 
_definition.update                      2012-11-20
_description.text                       
;
     The number of reflections that satisfy the resolution limits
     established by _refine.ls_d_res_high and _refine.ls_d_res_low
     and the observation limit established by
     _reflns.observed_criterion.
;
_name.category_id                       refine_ls
_name.object_id                         number_reflns_gt
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      1:

save_


save__refine_ls.number_restraints

_definition.id                          '_refine_ls.number_restraints'
loop_
  _alias.definition_id
         '_refine_ls.number_restraints'          
         '_refine_ls_number_restraints'          
         '_refine.ls_number_restraints' 
_definition.update                      2012-11-20
_description.text                       
;
     Number of restrained parameters in the least-squares refinement. These
     parameters do not directly dependent on another refined parameter. Often
     restrained parameters involve geometry or energy dependencies. See also
     _atom_site.constraints and _atom_site.refinement_flags. A description
     of refinement constraints may appear in _refine.special_details.
;
_name.category_id                       refine_ls
_name.object_id                         number_restraints
_type.purpose                           Number
_type.source                            Recorded
_type.container                         Single
_type.contents                          Count
_enumeration.range                      0:

save_


save__refine_ls.R_factor_all

_definition.id                          '_refine_ls.R_factor_all'
loop_
  _alias.definition_id
         '_refine_ls.R_factor_all'     
         '_refine_ls_R_factor_all'     
         '_refine.ls_R_factor_all' 
_definition.update                      2014-04-17
_description.text                       
;
     Residual factor for all reflections satisfying the resolution limits
     specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is
     the conventional R factor. See also wR factor definitions.
 
                   sum | F(meas) - F(calc) |
               R = ------------------------
                         sum | F(meas) |
 
               F(meas) = the measured structure-factor amplitudes
               F(calc) = the calculated structure-factor amplitudes
               and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         R_factor_all
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none
loop_
  _method.purpose
  _method.expression
         Evaluation          
;
      sumFdiff  =   0.
      sumFmeas  =   0.
      Loop r  as  refln  {
                    sumFdiff  +=   Abs(r.F_calc - r.F_meas)
                    sumFmeas  +=   Abs(r.F_meas)
                         }
          _refine_ls.R_factor_all  =   sumFdiff / sumFmeas
; 

save_


save__refine_ls.R_factor_gt

_definition.id                          '_refine_ls.R_factor_gt'
loop_
  _alias.definition_id
         '_refine_ls.R_factor_gt'      
         '_refine_ls_R_factor_obs'     
         '_refine_ls_R_factor_gt'      
         '_refine.ls_R_factor_obs'     
         '_refine.ls_R_factor_gt' 
_definition.update                      2012-11-20
_description.text                       
;
     Residual factor for the reflections judged significantly intense
     (see _reflns.number_gt and _reflns.threshold_expression) and included
     in the refinement. The reflections also satisfy the resolution limits
     specified by _refine_ls.d_res_high and _refine_ls.d_res_low. This is
     the conventional R factor.
 
                   sum | F(meas_gt) - F(calc) |
               R = -----------------------------
                         sum | F(meas_gt) |
 
               F(meas_gt) = the 'observed' structure-factor amplitudes
               F(calc)    = the calculated structure-factor amplitudes
               and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         R_factor_gt
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.R_Fsqd_factor

_definition.id                          '_refine_ls.R_Fsqd_factor'
loop_
  _alias.definition_id
         '_refine_ls.R_Fsqd_factor'    
         '_refine_ls_R_Fsqd_factor'    
         '_refine.ls_R_Fsqd_factor_obs' 
_definition.update                      2012-11-20
_description.text                       
;
     Residual factor R(Fsqd), calculated on the squared amplitudes of the
     measured and calculated structure factors, for significantly intense
     reflections (satisfying _reflns.threshold_expression) and included in
     the refinement. The reflections also satisfy the resolution limits
     specified by _refine_ls.d_res_high and _refine_ls.d_res_low.
 
                          sum | F(meas_gt)^2^ - F(calc)^2^ |
               R(Fsqd) = ------------------------------------
                                  sum F(meas_gt)^2^
 
               F(meas_gt)^2^ = squares of the 'observed' structure-factor
               F(calc)^2^    = squares of the calculated structure-factor
               and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         R_Fsqd_factor
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.R_I_factor

_definition.id                          '_refine_ls.R_I_factor'
loop_
  _alias.definition_id
         '_refine_ls.R_I_factor'       
         '_refine_ls_R_I_factor'       
         '_refine.ls_R_I_factor_obs' 
_definition.update                      2012-11-20
_description.text                       
;
     Residual factor R(I) for significantly intense reflections (satisfying
     _reflns.threshold_expression) and included in the refinement. This is
     most often calculated in Rietveld refinements of powder data, where it
     is referred to as R~B~ or R~Bragg~.
 
                       sum | I(meas_gt) - I(calc) |
               R(I) =  -----------------------------
                              sum | I(meas_gt) |
 
               I(meas_gt) = the net 'observed' intensities
               I(calc)    = the net calculated intensities
               and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         R_I_factor
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.restrained_S_all

_definition.id                          '_refine_ls.restrained_S_all'
loop_
  _alias.definition_id
         '_refine_ls.restrained_S_all'           
         '_refine_ls_restrained_S_all'           
         '_refine.ls_restrained_S_all' 
_definition.update                      2012-11-20
_description.text                       
;
     Least-squares goodness-of-fit parameter S' for all reflections after
     the final cycle of least squares. This parameter explicitly includes
     the restraints applied in the least-squares process. See also
     _refine_ls.goodness_of_fit_all definition.
 
            {sum { w [ Y(meas) - Y(calc) ]^2^ }                  }^1/2^
            {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
       S' = { -------------------------------------------------- }
            {            N~ref~ + N~restr~ - N~param~            }
 
               Y(meas)  = the measured coefficients
                          (see _refine_ls.structure_factor_coef)
               Y(calc)  = the calculated coefficients
                          (see _refine_ls.structure_factor_coef)
               w        = the least-squares reflection weight
                          [1/square of standard uncertainty (e.s.d.)]
               P(calc)  = the calculated restraint values
               P(targ)  = the target restraint values
               w~r~     = the restraint weight
 
               N~ref~   = the number of reflections used in the refinement
                        (see _refine_ls.number_reflns)
               N~restr~ = the number of restraints
                        (see _refine_ls.number_restraints)
               N~param~ = the number of refined parameters
                        (see _refine_ls.number_parameters)
 
               sum     is taken over the specified reflections
               sum~r~  is taken over the restraints
;
_name.category_id                       refine_ls
_name.object_id                         restrained_S_all
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.restrained_S_gt

_definition.id                          '_refine_ls.restrained_S_gt'
loop_
  _alias.definition_id
         '_refine_ls.restrained_S_gt'  
         '_refine_ls_restrained_S_obs'           
         '_refine_ls_restrained_S_gt'  
         '_refine.ls_restrained_S_obs' 
_definition.update                      2012-11-20
_description.text                       
;
     Least-squares goodness-of-fit parameter S' for significantly intense
     reflections (satisfying _reflns.threshold_expression) after the final
     cycle of least squares. This parameter explicitly includes the restraints
     applied. The expression for S' is given in _refine_ls.restrained_S_all.
 
            {sum { w [ Y(meas_gt) - Y(calc) ]^2^ }               }^1/2^
            {         + sum~r~ { w~r~ [ P(calc) - P(targ) ]^2^ } }
       S' = { -------------------------------------------------- }
            {            N~ref~ + N~restr~ - N~param~            }
 
               Y(meas_gt) = the 'observed' coefficients
                          (see _refine_ls.structure_factor_coef)
               Y(calc)    = the calculated coefficients
                          (see _refine_ls.structure_factor_coef)
               w        = the least-squares reflection weight
                          [1/square of standard uncertainty (e.s.d.)]
               P(calc)  = the calculated restraint values
               P(targ)  = the target restraint values
               w~r~     = the restraint weight
 
               N~ref~   = the number of reflections used in the refinement
                        (see _refine_ls.number_reflns)
               N~restr~ = the number of restraints
                        (see _refine_ls.number_restraints)
               N~param~ = the number of refined parameters
                        (see _refine_ls.number_parameters)
 
               sum     is taken over the specified reflections
               sum~r~  is taken over the restraints
;
_name.category_id                       refine_ls
_name.object_id                         restrained_S_gt
_type.purpose                           Measurand
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.shift_over_su_max

_definition.id                          '_refine_ls.shift_over_su_max'
loop_
  _alias.definition_id
         '_refine_ls.shift_over_su_max'          
         '_refine_ls_shift_over_su_max'          
         '_refine.ls_shift_over_esd_max'         
         '_refine.ls_shift_over_su_max'          
         '_refine_ls_shift/su_max'     
         '_refine_ls_shift/esd_max' 
_definition.update                      2012-11-20
_description.text                       
;
     The largest ratio of the final least-squares parameter shift
     to the final standard uncertainty (s.u., formerly described
     as estimated standard deviation, e.s.d.).
;
_name.category_id                       refine_ls
_name.object_id                         shift_over_su_max
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.shift_over_su_max_lt

_definition.id                          '_refine_ls.shift_over_su_max_lt'
loop_
  _alias.definition_id
         '_refine_ls.shift_over_su_max_lt'       
         '_refine_ls_shift/su_max_lt'  
         '_refine.ls_shift_over_su_max_lt' 
_definition.update                      2012-12-11
_description.text                       
;
     Upper limit for the largest ratio of the final l-s parameter
     shift divided by the final standard uncertainty. This item is
     used when the largest value of the shift divided by the final
     standard uncertainty is too small to measure.
;
_name.category_id                       refine_ls
_name.object_id                         shift_over_su_max_lt
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.shift_over_su_mean

_definition.id                          '_refine_ls.shift_over_su_mean'
loop_
  _alias.definition_id
         '_refine_ls.shift_over_su_mean'         
         '_refine_ls_shift_over_su_mean'         
         '_refine.ls_shift_over_esd_mean'        
         '_refine.ls_shift_over_su_mean'         
         '_refine_ls_shift/su_mean'    
         '_refine_ls_shift/esd_mean' 
_definition.update                      2012-11-20
_description.text                       
;
     The average ratio of the final least-squares parameter shift
     to the final standard uncertainty (s.u., formerly described
     as estimated standard deviation, e.s.d.).
;
_name.category_id                       refine_ls
_name.object_id                         shift_over_su_mean
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.shift_over_su_mean_lt

_definition.id                          '_refine_ls.shift_over_su_mean_lt'
loop_
  _alias.definition_id
         '_refine_ls.shift_over_su_mean_lt'      
         '_refine_ls_shift/su_mean_lt'           
         '_refine.ls_shift_over_su_mean_lt' 
_definition.update                      2012-12-11
_description.text                       
;
     Upper limit for the average ratio of the final l-s parameter
     shift divided by the final standard uncertainty. This item is
     used when the average value of the shift divided by the final
     standard uncertainty is too small to measure.
;
_name.category_id                       refine_ls
_name.object_id                         shift_over_su_mean_lt
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.structure_factor_coef

_definition.id                          '_refine_ls.structure_factor_coef'
loop_
  _alias.definition_id
         '_refine_ls.structure_factor_coef'      
         '_refine_ls_structure_factor_coef'      
         '_refine.ls_structure_factor_coef' 
_definition.update                      2012-11-20
_description.text                       
;
     Structure-factor coefficient used in the least-squares process.
;
_name.category_id                       refine_ls
_name.object_id                         structure_factor_coef
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         F         'structure factor magnitude'  
         Fsqd      'structure factor squared'    
         Inet      'net intensity' 
_enumeration.default                    F

save_


save__refine_ls.weighting_details

_definition.id                          '_refine_ls.weighting_details'
loop_
  _alias.definition_id
         '_refine_ls.weighting_details'          
         '_refine_ls_weighting_details'          
         '_refine.ls_weighting_details' 
_definition.update                      2012-11-20
_description.text                       
;
     Description of special aspects of the weighting scheme used in the
     least-squares refinement. Used to describe the weighting when the
     value of _refine_ls.weighting_scheme is specified as 'calc'.
;
_name.category_id                       refine_ls
_name.object_id                         weighting_details
_type.purpose                           Describe
_type.source                            Recorded
_type.container                         Single
_type.contents                          Text
loop_
  _description_example.case
         
;
        Sigdel model of Konnert-Hendrickson:
         Sigdel = Afsig +  Bfsig*(sin(\q)/\l - 1/6)
         Afsig  = 22.0, Bfsig = 150.0 at the beginning of refinement.
         Afsig  = 16.0, Bfsig =  60.0 at the end of refinement.
; 

save_


save__refine_ls.weighting_scheme

_definition.id                          '_refine_ls.weighting_scheme'
loop_
  _alias.definition_id
         '_refine_ls.weighting_scheme'           
         '_refine_ls_weighting_scheme'           
         '_refine.ls_weighting_scheme' 
_definition.update                      2012-11-20
_description.text                       
;
     General description of the weighting scheme used in the least-squares.
     An enumerated code should be contained in this description.
;
_name.category_id                       refine_ls
_name.object_id                         weighting_scheme
_type.purpose                           State
_type.source                            Assigned
_type.container                         Single
_type.contents                          Code
loop_
  _enumeration_set.state
  _enumeration_set.detail
         sigma     "based on measured s.u.'s"    
         unit      'unit or no weights applied'  
         calc      'calculated weights applied' 
_enumeration.default                    sigma

save_


save__refine_ls.wR_factor_all

_definition.id                          '_refine_ls.wR_factor_all'
loop_
  _alias.definition_id
         '_refine_ls.wR_factor_all'    
         '_refine_ls_wR_factor_all'    
         '_refine.ls_wR_factor_all' 
_definition.update                      2012-11-20
_description.text                       
;
     Weighted residual factors for all reflections satisfying the resolution
     limits specified by _refine_ls.d_res_high and _refine_ls.d_res_low.
     See also the _refine_ls.R_factor_all definition.
 
            ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^
       wR = ( ------------------------------ )
            (         sum w Y(meas)^2^       )
 
       Y(meas) = the measured   amplitude _refine_ls.structure_factor_coef
       Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef
       w       = the least-squares weight
       and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         wR_factor_all
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.wR_factor_gt

_definition.id                          '_refine_ls.wR_factor_gt'
loop_
  _alias.definition_id
         '_refine_ls.wR_factor_gt'     
         '_refine_ls_wR_factor_obs'    
         '_refine.ls_wR_factor_obs'    
         '_refine_ls_wR_factor_gt' 
_definition.update                      2012-11-20
_description.text                       
;
     Weighted residual factors for significantly intense reflections
     (satisfying @reflns_threshold_expression) included in the refinement.
     The reflections must also satisfy the resolution limits established by
     _refine_ls.d_res_high and _refine_ls.d_res_low.
 
            ( sum w [ Y(meas_gt) - Y(calc) ]^2^  )^1/2^
       wR = ( ---------------------------------- )
            (         sum w Y(meas_gt)^2^        )
 
     Y(meas_gt) = the 'observed' amplitude _refine_ls.structure_factor_coef
     Y(calc)    = the calculated amplitude _refine_ls.structure_factor_coef
       w       = the least-squares weight
       and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         wR_factor_gt
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls.wR_factor_ref

_definition.id                          '_refine_ls.wR_factor_ref'
loop_
  _alias.definition_id
         '_refine_ls.wR_factor_ref'    
         '_refine_ls_wR_factor_ref' 
_definition.update                      2012-11-20
_description.text                       
;
     Weighted residual factors for reflections included in the refinement
     which satisfy the limits specified by _refine_ls.d_res_high and
     _refine_ls.d_res_low.
 
            ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^
       wR = ( ------------------------------ )
            (         sum w Y(meas)^2^       )
 
       Y(meas) = the measured   amplitude _refine_ls.structure_factor_coef
       Y(calc) = the calculated amplitude _refine_ls.structure_factor_coef
       w       = the least-squares weight
       and the sum is taken over the specified reflections
;
_name.category_id                       refine_ls
_name.object_id                         wR_factor_ref
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save_REFINE_LS_CLASS

_definition.id                          REFINE_LS_CLASS
_definition.scope                       Category
_definition.class                       Loop
_definition.update                      2013-09-08
_description.text                       
;
     The CATEGORY of data items used to specify information about the
     refinement of the structural model.
;
_name.category_id                       REFINE_LS
_name.object_id                         CLASS
_category.key_id                        '_refine_ls_class.key'
_category.key_list ['_refine_ls_class.code']

save_


save__refine_ls_class.code

_definition.id                          '_refine_ls_class.code'
loop_
  _alias.definition_id
         '_refine_ls_class.code'       
         '_refine_ls_class_code' 
_definition.update                      2012-11-20
_description.text                       
;
     Code identifying a certain reflection class.
;
_name.category_id                       refine_ls_class
_name.object_id                         code
_name.linked_item_id                    '_reflns_class.code'
_type.purpose                           Link
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _description_example.case
         1         
         m1        
         s2 

save_


save__refine_ls_class.d_res_high

_definition.id                          '_refine_ls_class.d_res_high'
loop_
  _alias.definition_id
         '_refine_ls_class.d_res_high'           
         '_refine_ls_class_d_res_high' 
_definition.update                      2012-11-20
_description.text                       
;
     Highest resolution for the reflections in this class.
     This corresponds to the smallest interpanar d value.
;
_name.category_id                       refine_ls_class
_name.object_id                         d_res_high
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__refine_ls_class.d_res_low

_definition.id                          '_refine_ls_class.d_res_low'
loop_
  _alias.definition_id
         '_refine_ls_class.d_res_low'  
         '_refine_ls_class_d_res_low' 
_definition.update                      2012-11-20
_description.text                       
;
     Lowest resolution for the reflections in this class.
     This corresponds to the largest interpanar d value.
;
_name.category_id                       refine_ls_class
_name.object_id                         d_res_low
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             angstroms

save_


save__refine_ls_class.key

_definition.id                          '_refine_ls_class.key'
loop_
  _alias.definition_id
         '_refine_ls_class.key' 
_definition.update                      2012-11-20
_description.text                       
;
     Value is a unique key to a set of REFINE_LS_CLASS items
     in a looped list.
;
_name.category_id                       refine_ls_class
_name.object_id                         key
_type.purpose                           Key
_type.source                            Related
_type.container                         Single
_type.contents                          Code
loop_
  _method.purpose
  _method.expression
         Evaluation          '              _refine_ls_class.key = _refine_ls_class.code'

save_


save__refine_ls_class.R_factor_all

_definition.id                          '_refine_ls_class.R_factor_all'
loop_
  _alias.definition_id
         '_refine_ls_class.R_factor_all'         
         '_refine_ls_class_R_factor_all' 
_definition.update                      2012-11-20
_description.text                       
;
     Residual factor for reflections in this class included in the
     refinement.  See _refine_ls.R_factor_all definition for details.
;
_name.category_id                       refine_ls_class
_name.object_id                         R_factor_all
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls_class.R_factor_gt

_definition.id                          '_refine_ls_class.R_factor_gt'
loop_
  _alias.definition_id
         '_refine_ls_class.R_factor_gt'          
         '_refine_ls_class_R_factor_gt'          
         '_refine_ls_class_R_factor_obs' 
_definition.update                      2012-11-20
_description.text                       
;
     Residual factor for the reflections in this class judged
     significantly intense (see _reflns.threshold_expression) and
     included in refinement. See _refine_ls.R_factor_gt for details.
;
_name.category_id                       refine_ls_class
_name.object_id                         R_factor_gt
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls_class.R_Fsqd_factor

_definition.id                          '_refine_ls_class.R_Fsqd_factor'
loop_
  _alias.definition_id
         '_refine_ls_class.R_Fsqd_factor'        
         '_refine_ls_class_R_Fsqd_factor' 
_definition.update                      2012-11-20
_description.text                       
;
     Residual factor R(F^2^) for reflections in this class judged
     significantly intense (see _reflns.threshold_expression) and
     included in refinement. See _refine_ls.R_Fsqd_factor for details.
;
_name.category_id                       refine_ls_class
_name.object_id                         R_Fsqd_factor
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls_class.R_I_factor

_definition.id                          '_refine_ls_class.R_I_factor'
loop_
  _alias.definition_id
         '_refine_ls_class.R_I_factor'           
         '_refine_ls_class_R_I_factor' 
_definition.update                      2012-11-20
_description.text                       
;
     Residual factor R(I) for reflections in this class judged
     significantly intense (see _reflns.threshold_expression) and
     included in refinement. See _refine_ls.R_I_factor for details.
;
_name.category_id                       refine_ls_class
_name.object_id                         R_I_factor
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_


save__refine_ls_class.wR_factor_all

_definition.id                          '_refine_ls_class.wR_factor_all'
loop_
  _alias.definition_id
         '_refine_ls_class.wR_factor_all'        
         '_refine_ls_class_wR_factor_all' 
_definition.update                      2012-11-20
_description.text                       
;
     Weight residual for all reflections in this class judged
     significantly intense (see _reflns.threshold_expression) and
     included in refinement. See _refine_ls.wR_factor_all for details.
;
_name.category_id                       refine_ls_class
_name.object_id                         wR_factor_all
_type.purpose                           Number
_type.source                            Derived
_type.container                         Single
_type.contents                          Real
_enumeration.range                      0.0:
_units.code                             none

save_