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#------------------------------------------------------------------------------
#$Date: 2013-05-05 14:21:46 +0000 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000098.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_9000098
loop_
_publ_author_name
'Graf, D. L.'
_publ_section_title
;
Crystallographic tables for the rhombohedral carbonates
;
_journal_name_full 'American Mineralogist'
_journal_page_first 1283
_journal_page_last 1316
_journal_volume 46
_journal_year 1961
_chemical_formula_structural Fe(CO3)
_chemical_formula_sum 'C Fe O3'
_chemical_name_mineral Siderite
_space_group_IT_number 167
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_length_a 4.6887
_cell_length_b 4.6887
_cell_length_c 15.373
_cell_volume 292.681
_exptl_crystal_density_diffrn 3.944
_[local]_cod_cif_authors_sg_H-M 'R -3 c'
_[local]_cod_chemical_formula_sum_orig 'Fe C O3'
_[local]_cod_duplicate_entry 9000098
_cod_database_code 9000098
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
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-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
-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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe Fe 0.00000 0.00000 0.00000
C C 0.00000 0.00000 0.25000
O O 0.27430 0.00000 0.25000
|
