data_BaMn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Bi
_chemical_formula_sum   'Ba1 Mn2 Bi1'
_cell_volume   111.28
_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  Ba0  1  0.82  0.82  0.82  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.91  0.91  0.91  1.0
  Bi  Bi1  1  0.73  0.73  0.73  1.0

data_BaMn2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMn2Bi
_chemical_formula_sum   'Ba3 Mn6 Bi3'
_cell_volume   333.84
_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  0.18  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Mn  Mn2  3  0.0  0.0  0.09  1.0
  Bi  Bi3  3  0.0  0.0  0.27  1.0

Ba Mn Mn Bi
Ba Mn Mn Bi 0 3 o o o 0 2 o o o 1 2 - - - 
BaMn2Bi crystallizes in the trigonal R3m space group. Ba(1) is bonded in a linear geometry to one Mn(2) and one Bi(1) atom. The Ba(1)-Mn(2) bond length is 1.21 Å. The Ba(1)-Bi(1) bond length is 1.21 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Mn(2) and three equivalent Bi(1) atoms to form distorted corner-sharing MnMnBi3 tetrahedra. The Mn(1)-Mn(2) bond length is 1.21 Å. All Mn(1)-Bi(1) bond lengths are 3.22 Å. In the second Mn site, Mn(2) is bonded in a distorted linear geometry to one Ba(1) and one Mn(1) atom. Bi(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Mn(1) atoms.