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#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/00/9000019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000019
loop_
_publ_author_name
'Hendricks, S. B.'
_publ_section_title
;
Random structures of layer minerals as illustrated by cronstedtite
(2FeO.Fe2O3.SiO2.2H2O). Possible iron content of kaolin
;
_journal_name_full 'American Mineralogist'
_journal_page_first 529
_journal_page_last 539
_journal_volume 24
_journal_year 1939
_chemical_formula_sum 'Fe1.4 H1.667 O4.001 Si0.5'
_chemical_name_mineral Cronstedtite
_space_group_IT_number 146
_symmetry_space_group_name_Hall 'R 3'
_symmetry_space_group_name_H-M 'R 3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 3.16
_cell_length_b 3.16
_cell_length_c 21.25
_cell_volume 183.765
_exptl_crystal_density_diffrn 4.281
_[local]_cod_cif_authors_sg_H-M 'R 3'
_[local]_cod_chemical_formula_sum_orig 'Si.5 Fe1.4 O4.001 H1.667'
_cod_database_code 9000019
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si 0.00000 0.00000 0.03000 0.50000
Fe 0.00000 0.00000 0.03000 0.50000
Fe 0.00000 0.00000 0.83000 0.90000
O1 0.00000 0.00000 0.11000 0.33300
O-H1 0.00000 0.00000 0.11000 0.66700
O-H2 0.00000 0.00000 0.54000 1.00000
O2 0.50000 0.00000 0.00000 0.66700
|
