data_Ba2TlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlBi
_chemical_formula_sum   'Ba2 Tl1 Bi1'
_cell_volume   179.55
_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  0.48  0.48  0.83  1.0
  Ba  Ba1  1  0.0  0.0  0.38  1.0
  Tl  Tl3  1  0.0  0.0  0.74  1.0
  Bi  Bi2  1  0.48  0.48  0.34  1.0

data_Ba2TlBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TlBi
_chemical_formula_sum   'Ba4 Tl2 Bi2'
_cell_volume   359.11
_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  0.38  1.0
  Ba  Ba1  2  0.48  0.0  0.83  1.0
  Tl  Tl2  2  0.0  0.0  0.74  1.0
  Bi  Bi3  2  0.48  0.0  0.34  1.0

Ba Ba Tl Bi
Ba2TlBi crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Tl(1) and two equivalent Bi(1) atoms to form distorted BaTl4Bi2 octahedra that share corners with six equivalent Ba(1)Tl4Bi2 octahedra, corners with four equivalent Ba(2)TlBi4 square pyramids, edges with four equivalent Ba(1)Tl4Bi2 octahedra, and edges with four equivalent Ba(2)TlBi4 square pyramids. The corner-sharing octahedral tilt angles range from 0-22°. There are a spread of Ba(1)-Tl(1) bond distances ranging from 3.41-3.72 Å. There is one shorter (3.55 Å) and one longer (3.77 Å) Ba(1)-Bi(1) bond length. In the second Ba site, Ba(2) is bonded to one Tl(1) and four equivalent Bi(1) atoms to form BaTlBi4 square pyramids that share corners with four equivalent Ba(1)Tl4Bi2 octahedra, corners with four equivalent Ba(2)TlBi4 square pyramids, edges with four equivalent Ba(1)Tl4Bi2 octahedra, and edges with four equivalent Ba(2)TlBi4 square pyramids. The corner-sharing octahedral tilt angles are 86°. The Ba(2)-Tl(1) bond length is 2.66 Å. There are a spread of Ba(2)-Bi(1) bond distances ranging from 3.35-3.67 Å. Tl(1) is bonded to one Ba(2) and four equivalent Ba(1) atoms to form distorted TlBa5 square pyramids that share corners with four equivalent Bi(1)Ba6 octahedra, corners with four equivalent Tl(1)Ba5 square pyramids, edges with four equivalent Bi(1)Ba6 octahedra, and edges with four equivalent Tl(1)Ba5 square pyramids. The corner-sharing octahedral tilt angles range from 79-80°. Bi(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form BiBa6 octahedra that share corners with six equivalent Bi(1)Ba6 octahedra, corners with four equivalent Tl(1)Ba5 square pyramids, edges with four equivalent Bi(1)Ba6 octahedra, and edges with four equivalent Tl(1)Ba5 square pyramids. The corner-sharing octahedral tilt angles range from 0-9°.