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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000103.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_9000103
loop_
_publ_author_name
'Graf, D. L.'
_publ_section_title
;
 Crystallographic tables for the rhombohedral carbonates
 Note: Disordered model
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1283
_journal_page_last               1316
_journal_volume                  46
_journal_year                    1961
_chemical_formula_structural     CaMn(CO3)2
_chemical_formula_sum            'C Ca0.5 Mn0.5 O3'
_chemical_name_mineral           Kutnohorite
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_H-M   'R -3 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.8797
_cell_length_b                   4.8797
_cell_length_c                   16.367
_cell_volume                     337.509
_database_code_amcsd             0000106
_exptl_crystal_density_diffrn    3.174
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        '(Ca.5 Mn.5) C O3'
_cod_database_code               9000103
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 2/3+x,1/3+y,1/3+z
3 1/3+x,2/3+y,2/3+z
4 x,x-y,1/2+z
5 2/3+x,1/3+x-y,5/6+z
6 1/3+x,2/3+x-y,1/6+z
7 y,x,1/2-z
8 2/3+y,1/3+x,5/6-z
9 1/3+y,2/3+x,1/6-z
10 -x+y,y,1/2+z
11 2/3-x+y,1/3+y,5/6+z
12 1/3-x+y,2/3+y,1/6+z
13 -x,-x+y,1/2-z
14 2/3-x,1/3-x+y,5/6-z
15 1/3-x,2/3-x+y,1/6-z
16 -y,-x,1/2+z
17 2/3-y,1/3-x,5/6+z
18 1/3-y,2/3-x,1/6+z
19 x-y,-y,1/2-z
20 2/3+x-y,1/3-y,5/6-z
21 1/3+x-y,2/3-y,1/6-z
22 y,-x+y,-z
23 2/3+y,1/3-x+y,1/3-z
24 1/3+y,2/3-x+y,2/3-z
25 -x+y,-x,z
26 2/3-x+y,1/3-x,1/3+z
27 1/3-x+y,2/3-x,2/3+z
28 -x,-y,-z
29 2/3-x,1/3-y,1/3-z
30 1/3-x,2/3-y,2/3-z
31 -y,x-y,z
32 2/3-y,1/3+x-y,1/3+z
33 1/3-y,2/3+x-y,2/3+z
34 x-y,x,-z
35 2/3+x-y,1/3+x,1/3-z
36 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
Ca 0.00000 0.00000 0.00000 0.50000
Mn 0.00000 0.00000 0.00000 0.50000
C 0.00000 0.00000 0.25000 1.00000
O 0.26350 0.00000 0.25000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000106