data_global _chemical_name_mineral 'Bixbyite-(Mn)' loop_ _publ_author_name 'Cockayne E' 'Levin I' 'Wu H' 'Llobet A' _journal_name_full 'Physical Review' _journal_volume B87 _journal_year 2013 _journal_page_first _journal_page_last 184413 _publ_section_title ; Magnetic structure of bixbyite alpha-Mn2O3: A combined DFT+U and neutron diffraction study Note: T = 2 K ; _database_code_amcsd 0021110 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mn2 O3' _cell_length_a 9.4078 _cell_length_b 9.4488 _cell_length_c 9.3739 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 833.269 _exptl_crystal_density_diffrn 5.034 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mn1 0.00000 0.00000 0.00000 0.00210 Mn2 0.50000 0.50000 0.50000 0.00210 Mn3 0.26800 0.28000 -0.01100 0.00210 Mn4 0.28800 0.00900 0.24600 0.00210 Mn5 0.01200 0.23700 0.28330 0.00210 O1 0.42760 0.12400 0.35020 0.00400 O2 0.13950 0.35130 0.40740 0.00400 O3 0.35860 0.41690 0.12090 0.00400 O4 0.07380 0.37120 0.13850 0.00400 O5 0.38210 0.15090 0.08030 0.00400 O6 0.15630 0.08820 0.35860 0.00400