data_Tl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   8.42
_cell_angle_alpha   105.0
_cell_angle_beta   105.0
_cell_angle_gamma   28.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Bi
_chemical_formula_sum   'Tl4 Bi2'
_cell_volume   190.47
_cell_formula_units_Z   2
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
  Tl  Tl2  1  0.29  0.0  0.71  1.0
  Tl  Tl3  1  0.66  0.0  0.85  1.0
  Tl  Tl4  1  0.91  0.0  0.16  1.0
  Tl  Tl5  1  0.68  0.0  0.43  1.0
  Bi  Bi0  1  0.31  0.0  0.06  1.0
  Bi  Bi1  1  0.04  0.0  0.47  1.0

data_Tl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   7.0
_cell_length_c   8.42
_cell_angle_alpha   105.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Bi
_chemical_formula_sum   'Tl4 Bi2'
_cell_volume   190.47
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.0  0.09  0.84  1.0
  Tl  Tl1  1  0.0  0.32  0.57  1.0
  Tl  Tl2  1  0.0  0.34  0.15  1.0
  Tl  Tl3  1  0.0  0.71  0.29  1.0
  Bi  Bi4  1  0.0  0.69  0.94  1.0
  Bi  Bi5  1  0.0  0.96  0.53  1.0

Tl Tl Tl Tl Bi Bi
Tl Tl Tl Tl Bi Bi 0 5 o o o 0 4 o o + 0 1 o o o 1 2 o o + 1 4 o o + 2 3 o o o 2 5 + o o 2 4 + o o 3 5 + o o 3 4 o o o 4 4 + - o 
Tl2Bi crystallizes in the triclinic P1 space group. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one Tl(2), one Bi(1), and one Bi(2) atom. The Tl(1)-Tl(2) bond length is 2.57 Å. The Tl(1)-Bi(1) bond length is 2.87 Å. The Tl(1)-Bi(2) bond length is 2.34 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(3), one Tl(4), two equivalent Tl(2), and one Bi(1) atom. The Tl(2)-Tl(3) bond length is 2.75 Å. The Tl(2)-Tl(4) bond length is 3.56 Å. Both Tl(2)-Tl(2) bond lengths are 3.46 Å. The Tl(2)-Bi(1) bond length is 3.39 Å. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to one Tl(2), one Tl(4), two equivalent Tl(3), one Bi(1), and one Bi(2) atom. The Tl(3)-Tl(4) bond length is 3.10 Å. Both Tl(3)-Tl(3) bond lengths are 3.46 Å. The Tl(3)-Bi(1) bond length is 3.13 Å. The Tl(3)-Bi(2) bond length is 2.46 Å. In the fourth Tl site, Tl(4) is bonded in a distorted single-bond geometry to one Tl(2), one Tl(3), one Bi(1), and one Bi(2) atom. The Tl(4)-Bi(1) bond length is 3.56 Å. The Tl(4)-Bi(2) bond length is 2.48 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Tl(4), and two equivalent Bi(1) atoms. Both Bi(1)-Bi(1) bond lengths are 3.46 Å. In the second Bi site, Bi(2) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(3), and one Tl(4) atom.