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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004932.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_9004932
loop_
_publ_author_name
'Drits, V. A.'
'McCarty, D. K.'
'Sakharov, B.'
'Milliken, K. L.'
_publ_section_title
;
 New insight into structural and compositional
 variability in some ancient excess-Ca dolomite
 Sample: 821-545, Phase I
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1255
_journal_page_last               1290
_journal_paper_doi               10.2113/gscanmin.43.4.1255
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source        'Coke County, Texas, USA'
_chemical_formula_sum            'C2 Ca1.07 Mg0.93 O6'
_chemical_name_mineral           Dolomite
_space_group_IT_number           148
_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                   4.8114
_cell_length_b                   4.8114
_cell_length_c                   16.025
_cell_volume                     321.271
_database_code_amcsd             0006030
_exptl_crystal_density_diffrn    2.876
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca1.07 Mg.93 C2 O6'
_cod_database_code               9004932
loop_
_space_group_symop_operation_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
-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
_atom_site_U_iso_or_equiv
CaA 0.00000 0.00000 0.00000 1.00000 0.01216
MgB 0.00000 0.00000 0.50000 0.93000 0.01570
CaB 0.00000 0.00000 0.50000 0.07000 0.01570
C 0.00000 0.00000 0.24440 1.00000 ?
O 0.25020 -0.03500 0.24400 1.00000 0.01393