#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/02/9010202.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_9010202
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 = .5, synthesized at 500 C, 1 GPa, 96 h
 Sample: disordered at T = 600 C, t = 48 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 Cd0.5 Mg0.5 O3'
_chemical_name_mineral           Magnesite
_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                   4.7819
_cell_length_b                   4.7819
_cell_formula_units_Z            6
_cell_length_c                   15.698
_cell_volume                     310.868
_database_code_amcsd             0004323
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    4.114
_exptl_crystal_pressure_history  'synthesized at 500 C, 1 GPa, 96 h'
_exptl_crystal_thermal_history   'synthesized at 500 C'
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Cd.5 Mg.5) C O3'
_cod_database_code               9010202
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
CdA 0.00000 0.00000 0.00000 0.62900 0.01900
MgA 0.00000 0.00000 0.00000 0.37100 0.01900
MgB 0.00000 0.00000 0.50000 0.62900 0.01900
CdB 0.00000 0.00000 0.50000 0.37100 0.01900
C 0.00000 0.00000 0.23900 1.00000 0.02400
O 0.25200 -0.02600 0.24900 1.00000 0.02100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004323
