data_TlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2
_chemical_formula_sum   'Tl2 Sb4'
_cell_volume   172.2
_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  Tl4  1  0.0  0.15  0.02  1.0
  Tl  Tl5  1  0.72  0.57  0.67  1.0
  Sb  Sb0  1  0.0  0.0  0.35  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.72  0.57  0.02  1.0
  Sb  Sb3  1  0.0  0.15  0.67  1.0

data_TlSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSb2
_chemical_formula_sum   'Tl2 Sb4'
_cell_volume   172.2
_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  0.15  0.02  1.0
  Tl  Tl1  1  0.72  0.57  0.67  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.35  1.0
  Sb  Sb4  1  0.0  0.15  0.67  1.0
  Sb  Sb5  1  0.72  0.57  0.02  1.0

Tl Tl Sb Sb Sb Sb
TlSb2 crystallizes in the triclinic P1 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Sb(1), one Sb(2), and one Sb(4) atom. The Tl(1)-Sb(1) bond length is 2.32 Å. The Tl(1)-Sb(2) bond length is 0.81 Å. The Tl(1)-Sb(4) bond length is 2.34 Å. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one Sb(1), one Sb(3), and three equivalent Sb(4) atoms. The Tl(2)-Sb(1) bond length is 2.99 Å. The Tl(2)-Sb(3) bond length is 2.34 Å. There are a spread of Tl(2)-Sb(4) bond distances ranging from 2.70-3.44 Å. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(2), one Sb(2), one Sb(3), and one Sb(4) atom. The Sb(1)-Sb(2) bond length is 2.34 Å. The Sb(1)-Sb(3) bond length is 2.99 Å. The Sb(1)-Sb(4) bond length is 2.32 Å. In the second Sb site, Sb(2) is bonded in a single-bond geometry to one Tl(1), one Sb(1), and one Sb(4) atom. The Sb(2)-Sb(4) bond length is 2.32 Å. In the third Sb site, Sb(3) is bonded in a 1-coordinate geometry to one Tl(2) and one Sb(1) atom. In the fourth Sb site, Sb(4) is bonded in a 6-coordinate geometry to one Tl(1), three equivalent Tl(2), one Sb(1), and one Sb(2) atom.