data_BaTl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   132.84
_cell_angle_beta   131.01
_cell_angle_gamma   70.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Bi
_chemical_formula_sum   'Ba1 Tl2 Bi1'
_cell_volume   142.3
_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  0.34  1.0
  Tl  Tl2  1  0.0  0.0  0.26  1.0
  Tl  Tl3  1  0.56  0.0  0.61  1.0
  Bi  Bi1  1  0.0  0.65  0.72  1.0

data_BaTl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   5.31
_cell_length_c   6.4
_cell_angle_alpha   114.49
_cell_angle_beta   113.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Bi
_chemical_formula_sum   'Ba1 Tl2 Bi1'
_cell_volume   142.3
_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  0.34  0.34  1.0
  Tl  Tl1  1  0.0  0.26  0.26  1.0
  Tl  Tl2  1  0.0  0.61  0.05  1.0
  Bi  Bi3  1  0.35  0.07  0.07  1.0

Ba Tl Tl Bi
BaTl2Bi crystallizes in the triclinic P1 space group. Ba(1) is bonded in a single-bond geometry to one Tl(1), two equivalent Tl(2), and two equivalent Bi(1) atoms. The Ba(1)-Tl(1) bond length is 0.47 Å. There is one shorter (2.78 Å) and one longer (4.18 Å) Ba(1)-Tl(2) bond length. There is one shorter (3.10 Å) and one longer (4.28 Å) Ba(1)-Bi(1) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Ba(1), two equivalent Tl(2), and two equivalent Bi(1) atoms. There is one shorter (2.71 Å) and one longer (3.15 Å) Tl(1)-Tl(2) bond length. There is one shorter (2.55 Å) and one longer (3.07 Å) Tl(1)-Bi(1) bond length. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Tl(1), and two equivalent Bi(1) atoms. There is one shorter (2.94 Å) and one longer (3.41 Å) Tl(2)-Bi(1) bond length. Bi(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Tl(1), and two equivalent Tl(2) atoms.