data_TlBiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.76
_cell_length_b   11.76
_cell_length_c   11.76
_cell_angle_alpha   16.71
_cell_angle_beta   16.71
_cell_angle_gamma   16.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBiSb2
_chemical_formula_sum   'Tl1 Bi1 Sb2'
_cell_volume   117.26
_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
  Tl  Tl3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.39  1.0
  Sb  Sb1  1  0.0  0.0  0.7  1.0
  Sb  Sb2  1  0.0  0.0  0.08  1.0

data_TlBiSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.92
_cell_length_b   3.42
_cell_length_c   11.76
_cell_angle_alpha   90.0
_cell_angle_beta   99.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlBiSb2
_chemical_formula_sum   'Tl2 Bi2 Sb4'
_cell_volume   234.52
_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
  Tl  Tl0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.0  0.0  0.61  1.0
  Sb  Sb2  2  0.0  0.0  0.3  1.0
  Sb  Sb3  2  0.0  0.0  0.92  1.0

Tl Bi Sb Sb
TlBiSb2 crystallizes in the monoclinic Cm space group. Tl(1) is bonded in a single-bond geometry to one Sb(1) and one Sb(2) atom. The Tl(1)-Sb(1) bond length is 3.58 Å. The Tl(1)-Sb(2) bond length is 0.94 Å. Bi(1) is bonded to six equivalent Bi(1), one Sb(1), and one Sb(2) atom to form a mixture of distorted corner and edge-sharing BiBi6Sb2 hexagonal bipyramids. All Bi(1)-Bi(1) bond lengths are 3.42 Å. The Bi(1)-Sb(1) bond length is 3.62 Å. The Bi(1)-Sb(2) bond length is 3.62 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Tl(1), one Bi(1), and six equivalent Sb(1) atoms. All Sb(1)-Sb(1) bond lengths are 3.42 Å. In the second Sb site, Sb(2) is bonded in a single-bond geometry to one Tl(1) and one Bi(1) atom.