#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010218.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_9010218
loop_
_publ_author_name
'Bromiley, F. A.'
'Boffa Ballaran, T.'
'Langenhorst, F.'
'Seifert, F.'
_publ_section_title
;
 Order and miscibility in the otavite - magnesite solid solution
 Sample: X_Mg = 0, synthesized at 800 C, 1 GPa, 1 h
;
_journal_name_full               'American Mineralogist'
_journal_page_first              829
_journal_page_last               836
_journal_paper_doi               10.2138/am.2007.2315
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Cd O3'
_chemical_name_mineral           Otavite
_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                   4.9204
_cell_length_b                   4.9204
_cell_length_c                   16.2948
_cell_formula_units_Z            6
_cell_volume                     341.649
_database_code_amcsd             0004339
_exptl_crystal_density_diffrn    5.028
_exptl_crystal_pressure_history  'synthesized at 800 C, 1 GPa, 1 h'
_exptl_crystal_thermal_history   'synthesized at 800 C'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cd C O3'
_cod_database_code               9010218
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cd 0.00000 0.00000 0.00000 0.02900
C 0.00000 0.00000 0.25000 0.03600
O 0.26000 0.00000 0.25000 0.02900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004339
