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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001298.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_9001298
loop_
_publ_author_name
'Paquette, J.'
'Reeder, R. J.'
_publ_section_title
;
 Single-crystal X-ray structure refinements of two biogenic magnesian calcite
 crystals
 sample LB
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1151
_journal_page_last               1158
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum            'C Ca0.871 Mg0.129 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                   4.9382
_cell_length_b                   4.9382
_cell_length_c                   16.832
_cell_formula_units_Z            6
_cell_volume                     355.471
_database_code_amcsd             0001328
_exptl_crystal_density_diffrn    2.748
_cod_original_sg_symbol_H-M      'R -3 2/c'
_cod_original_formula_sum        '(Ca.871 Mg.129) C O3'
_cod_database_code               9001298
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 0.01760 0.01760 0.01880 0.00880 0.00000 0.00000
Mg 0.01760 0.01760 0.01880 0.00880 0.00000 0.00000
C 0.01584 0.01584 0.02110 0.00792 0.00000 0.00000
O 0.02066 0.04077 0.03717 0.02038 -0.00328 -0.00656
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 0.87100
Mg 0.00000 0.00000 0.00000 0.12900
C 0.00000 0.00000 0.25000 1.00000
O 0.25870 0.00000 0.25000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001328
