data_BaSn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn2Bi
_chemical_formula_sum   'Ba1 Sn2 Bi1'
_cell_volume   129.87
_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
  Sn  Sn2  1  0.53  0.0  0.55  1.0
  Sn  Sn3  1  0.0  0.53  0.55  1.0
  Bi  Bi1  1  0.53  0.53  0.0  1.0

data_BaSn2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSn2Bi
_chemical_formula_sum   'Ba2 Sn4 Bi2'
_cell_volume   259.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sn  Sn1  4  0.26  0.26  0.55  1.0
  Bi  Bi2  2  0.03  0.5  0.0  1.0

Ba Sn Sn Bi
Ba Sn Sn Bi 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + 
BaSn2Bi crystallizes in the monoclinic Cm space group. Ba(1) is bonded to eight equivalent Sn(1) and four equivalent Bi(1) atoms to form a mixture of face and corner-sharing BaSn8Bi4 cuboctahedra. There are a spread of Ba(1)-Sn(1) bond distances ranging from 3.33-3.84 Å. There are a spread of Ba(1)-Bi(1) bond distances ranging from 3.39-3.75 Å. Sn(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1), one Sn(1), and two equivalent Bi(1) atoms. The Sn(1)-Sn(1) bond length is 3.39 Å. There is one shorter (3.33 Å) and one longer (3.52 Å) Sn(1)-Bi(1) bond length. Bi(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Sn(1) atoms.