data_BaMn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   3.39
_cell_angle_alpha   103.99
_cell_angle_beta   103.99
_cell_angle_gamma   114.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Bi
_chemical_formula_sum   'Ba1 Mn2 Bi1'
_cell_volume   110.5
_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  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.95  0.34  0.52  1.0
  Mn  Mn3  1  0.95  0.66  0.52  1.0
  Bi  Bi1  1  0.42  0.0  0.0  1.0

data_BaMn2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   6.14
_cell_length_c   6.33
_cell_angle_alpha   118.06
_cell_angle_beta   103.99
_cell_angle_gamma   93.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Bi
_chemical_formula_sum   'Ba1 Mn2 Bi1'
_cell_volume   110.5
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.18  0.66  0.62  1.0
  Mn  Mn2  1  0.85  0.34  0.29  1.0
  Bi  Bi3  1  0.0  0.0  0.42  1.0

Ba Mn Mn Bi
Ba Mn Mn Bi 0 1 - o o 0 2 - - - 0 3 o o o 1 2 o o o 1 3 o o o 2 3 + + + 
BaMn2Bi is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), two equivalent Mn(2), and one Bi(1) atom. There is one shorter (2.58 Å) and one longer (3.06 Å) Ba(1)-Mn(1) bond length. There is one shorter (2.22 Å) and one longer (3.04 Å) Ba(1)-Mn(2) bond length. The Ba(1)-Bi(1) bond length is 2.68 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mn(2), and one Bi(1) atom. The Mn(1)-Mn(2) bond length is 2.05 Å. The Mn(1)-Bi(1) bond length is 2.88 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mn(1), and one Bi(1) atom. The Mn(2)-Bi(1) bond length is 2.60 Å. Bi(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one Mn(2) atom.