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#$Date: 2024-01-03 19:00:01 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004931.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_9004931
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: M236-098, Phase II
;
_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        'Lea County, New Mexico, USA'
_chemical_formula_sum            'C2 Ca1.13 Mg0.87 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_formula_units_Z            3
_cell_length_a                   4.8247
_cell_length_b                   4.8247
_cell_length_c                   16.1243
_cell_volume                     325.051
_database_code_amcsd             0006029
_exptl_crystal_density_diffrn    2.857
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca1.13 Mg.87 C2 O6'
_cod_database_code               9004931
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 0.01064
MgB 0.00000 0.00000 0.50000 0.87000 0.01064
CaB 0.00000 0.00000 0.50000 0.13000 0.01064
C 0.00000 0.00000 0.24570 1.00000 ?
O 0.24930 -0.03442 0.24550 1.00000 0.01178
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-01-03T19:00:00+02:00
;
 Corrected atom-site coordinates after consulting the updated version of AMCSD
 entry 0006029. Added the _cell_formula_units_Z data item.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006029
