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 = 100 K
;
_database_code_amcsd 0021111
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mn2 O3'
_cell_length_a 9.4104
_cell_length_b 9.4509
_cell_length_c 9.3706
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 833.391
_exptl_crystal_density_diffrn      5.033
_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   0.00310
Mn2   0.50000   0.50000   0.50000   0.00310
Mn3   0.25980   0.28540  -0.01050   0.00310
Mn4   0.28670   0.00170   0.24360   0.00310
Mn5   0.01270   0.24560   0.28270   0.00310
O1   0.42530   0.12410   0.35110   0.00490
O2   0.13990   0.35090   0.40680   0.00490
O3   0.35790   0.41750   0.12180   0.00490
O4   0.08380   0.37250   0.14020   0.00490
O5   0.37970   0.14770   0.07890   0.00490
O6   0.15540   0.08820   0.36090   0.00490