data_9010219
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
 Locality: synthetic
 Sample: X_Mg = .1, synthesized at 800 C, 1 GPa, 1 h
;
_journal_name_full               'American Mineralogist'
_journal_page_first              829
_journal_page_last               836
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'C Cd0.9 Mg0.1 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                   4.8934
_cell_length_b                   4.8934
_cell_length_c                   16.1892
_cell_volume                     335.720
_exptl_crystal_pressure_history  'synthesized at 800 C, 1 GPa, 1 h'
_exptl_crystal_thermal_history   'synthesized at 800 C'
_[local]_cod_data_source_file    04338.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
_[local]_cod_chemical_formula_sum_orig '(Cd.9 Mg.1) C O3'
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_U_iso_or_equiv
Cd 0.00000 0.00000 0.00000 0.90000 0.02900
Mg 0.00000 0.00000 0.00000 0.10000 0.02900
C 0.00000 0.00000 0.25000 1.00000 0.03600
O 0.26000 0.00000 0.25000 1.00000 0.02900
