#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/35/9003516.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_9003516
loop_
_publ_author_name
'Antao, S. M.'
'Mulder, W. H.'
'Hassan, I.'
'Crichton, W. A.'
'Parise, J. B.'
_publ_section_title
;
 Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
 aragonite+magnesite - dolomite reaction boundary
 Sample: P = 3 GPa, T = 1070 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1142
_journal_page_last               1147
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'C Ca0.5 Mg0.5 O3'
_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            6
_cell_length_a                   4.7942
_cell_length_b                   4.7942
_cell_length_c                   16.0061
_cell_volume                     318.602
_database_code_amcsd             0003606
_diffrn_ambient_pressure         3e+06
_diffrn_ambient_temperature      1070
_exptl_crystal_density_diffrn    2.883
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Ca.5 Mg.5) C O3'
_cod_database_code               9003516
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
Ca1 0.00000 0.00000 0.00000 0.97100 0.06280
Mg1 0.00000 0.00000 0.00000 0.02900 0.06280
Mg2 0.00000 0.00000 0.50000 0.97100 0.06280
Ca2 0.00000 0.00000 0.50000 0.02900 0.06280
C 0.00000 0.00000 0.22970 1.00000 0.02500
O 0.24930 -0.04710 0.24420 1.00000 0.03960
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:02+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Mg'  converted to 'Mg1'
duplicated label 'Mg' at index 2 converted to 'Mg2'
the first duplicated label 'Ca'  converted to 'Ca1'
duplicated label 'Ca' at index 3 converted to 'Ca2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003606
