#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000574.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_9000574
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 Mg-calcite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              772
_journal_page_last               783
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'C Ca0.9 Mg0.1 O3'
_chemical_name_mineral           Calcite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.941
_cell_length_b                   4.941
_cell_length_c                   16.864
_cell_formula_units_Z            6
_cell_volume                     356.550
_database_code_amcsd             0000585
_exptl_crystal_density_diffrn    2.753
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        '(Ca.9 Mg.1) C O3'
_cod_database_code               9000574
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
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-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 0.02310 0.02310 0.02204 0.01155 0.00000 0.00000
Mg 0.00186 0.00186 0.00288 0.00093 0.00000 0.00000
C 0.01651 0.01651 0.01873 0.00826 0.00000 0.00000
O 0.02505 0.04545 0.04034 0.02273 -0.00475 -0.00950
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 0.90000
Mg 0.00000 0.00000 0.00000 0.10000
C 0.00000 0.00000 0.25000 1.00000
O 0.25830 0.00000 0.25000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000585
