data_global _chemical_name_mineral 'Magnesite' loop_ _publ_author_name 'Bromiley F A' 'Boffa Ballaran T' 'Langenhorst F' 'Seifert F' _journal_name_full 'American Mineralogist' _journal_volume 92 _journal_year 2007 _journal_page_first 829 _journal_page_last 836 _publ_section_title ; Order and miscibility in the otavite - magnesite solid solution Sample: X_Mg = .6, synthesized at 800 C, 1 GPa, 1 h ; _database_code_amcsd 0004345 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Cd.4 Mg.6) C O3' _cell_length_a 4.7510 _cell_length_b 4.7510 _cell_length_c 15.5745 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 304.449 _exptl_crystal_density_diffrn 3.913 _symmetry_space_group_name_H-M 'R -3 c' 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_occupancy _atom_site_U_iso_or_equiv Cd 0.00000 0.00000 0.00000 0.40000 0.02900 Mg 0.00000 0.00000 0.00000 0.60000 0.02900 C 0.00000 0.00000 0.25000 1.00000 0.03600 O 0.26800 0.00000 0.25000 1.00000 0.02900