data_global _chemical_name_mineral 'Bixbyite-(Mn)' loop_ _publ_author_name 'Geller S' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 27 _journal_year 1971 _journal_page_first 821 _journal_page_last 828 _publ_section_title ; Structures of alpha-Mn203, (Mn0.983Fe0.017)203 and (Mn0.37Fe0.63)2O3 and relation to magnetic ordering Sample: (Mn0.983Fe0.017)203 ; _database_code_amcsd 0009391 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Fe.034 Mn1.966) O3' _cell_length_a 9.4146 _cell_length_b 9.4146 _cell_length_c 9.4146 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 834.460 _exptl_crystal_density_diffrn 5.028 _symmetry_space_group_name_H-M 'I a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2+z,x,1/2-y' '+z,1/2+x,-y' '1/2+z,-x,y' '+z,1/2-x,1/2+y' '-z,x,1/2+y' '1/2-z,1/2+x,+y' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' '1/2+y,1/2-z,-x' '+y,-z,1/2-x' '-y,1/2-z,x' '1/2-y,-z,1/2+x' '1/2-y,z,-x' '-y,1/2+z,1/2-x' 'y,z,x' '1/2+y,1/2+z,1/2+x' 'x,1/2-y,1/2+z' '1/2+x,-y,+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,1/2+y,-z' '1/2+x,+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' '1/2-z,-x,1/2+y' '-z,1/2-x,+y' '1/2-z,x,-y' '-z,1/2+x,1/2-y' 'z,-x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2+z,1/2+x,1/2+y' '1/2-y,1/2+z,x' '-y,+z,1/2+x' 'y,1/2+z,-x' '1/2+y,+z,1/2-x' '1/2+y,-z,x' '+y,1/2-z,1/2+x' '-y,-z,-x' '1/2-y,1/2-z,1/2-x' '-x,1/2+y,1/2-z' '1/2-x,+y,-z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,1/2-y,z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe1 0.00000 0.00000 0.00000 0.01700 Mn1 0.00000 0.00000 0.00000 0.98300 Fe2 0.28508 0.00000 0.25000 0.01700 Mn2 0.28508 0.00000 0.25000 0.98300 O 0.12913 0.14708 -0.08347 1.00000 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 Fe1 0.00400 0.00400 0.00400 0.00054 0.00054 0.00054 Mn1 0.00400 0.00400 0.00400 0.00054 0.00054 0.00054 Fe2 0.00489 0.01028 0.00705 0.00000 0.00000 0.00350 Mn2 0.00489 0.01028 0.00705 0.00000 0.00000 0.00350 O 0.01109 0.00611 0.00907 0.00081 -0.00588 -0.00054