#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000573.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_9000573
loop_
_publ_author_name
'Althoff, P. L.'
_publ_section_title
;Structural refinements of dolomite and a magnesian calcite and implications
 for dolomite formation in the marine environment
;
_journal_name_full               'American Mineralogist'
_journal_page_first              772
_journal_page_last               783
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'C2 Ca Mg 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                   4.8033
_cell_length_b                   4.8033
_cell_length_c                   15.984
_cell_formula_units_Z            3
_cell_volume                     319.371
_database_code_amcsd             0000584
_exptl_crystal_density_diffrn    2.876
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca Mg C2 O6'
_cod_database_code               9000573
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00482 0.00482 0.00492 0.00241 0.00000 0.00000
Mg 0.00359 0.00359 0.00518 0.00180 0.00000 0.00000
C 0.00438 0.00438 0.00129 0.00219 0.00000 0.00000
O 0.00359 0.00877 0.01035 0.00359 -0.00101 -0.00303
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.00000 0.00000 0.00000
Mg 0.00000 0.00000 0.50000
C 0.00000 0.00000 -0.24230
O 0.28290 0.03500 -0.24400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000584
