data_BaMn3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn3Os
_chemical_formula_sum   'Ba1 Mn3 Os1'
_cell_volume   120.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba4  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.47  0.0  0.47  1.0
  Mn  Mn1  1  0.47  0.47  0.0  1.0
  Mn  Mn2  1  0.0  0.47  0.47  1.0
  Os  Os3  1  0.47  0.47  0.47  1.0

data_BaMn3Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMn3Os
_chemical_formula_sum   'Ba3 Mn9 Os3'
_cell_volume   361.91
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  9  0.02  0.51  0.98  1.0
  Os  Os2  3  0.0  0.0  0.47  1.0

Ba Mn Mn Mn Os
Ba Mn Mn Mn Os 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 4 o o o 1 4 o - o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 - o o 3 4 o o o 
BaMn3Os is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent Mn(1) atoms to form BaMn12 cuboctahedra that share corners with twelve equivalent Ba(1)Mn12 cuboctahedra, faces with six equivalent Ba(1)Mn12 cuboctahedra, and faces with eight equivalent Os(1)Mn6 octahedra. There are a spread of Ba(1)-Mn(1) bond distances ranging from 3.29-3.70 Å. Mn(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Os(1) atoms. There is one shorter (2.33 Å) and one longer (2.62 Å) Mn(1)-Os(1) bond length. Os(1) is bonded to six equivalent Mn(1) atoms to form OsMn6 octahedra that share corners with six equivalent Os(1)Mn6 octahedra and faces with eight equivalent Ba(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted.