data_Tl3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Sb
_chemical_formula_sum   'Tl6 Sb2'
_cell_volume   252.61
_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  0.58  0.0  0.16  1.0
  Tl  Tl3  1  0.74  0.0  0.16  1.0
  Tl  Tl4  1  0.16  0.58  0.0  1.0
  Tl  Tl5  1  0.16  0.74  0.0  1.0
  Tl  Tl6  1  0.0  0.16  0.74  1.0
  Tl  Tl7  1  0.0  0.16  0.58  1.0
  Sb  Sb0  1  0.16  0.16  0.16  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0

data_Tl3Sb
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   10.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Tl3Sb
_chemical_formula_sum   'Tl18 Sb6'
_cell_volume   757.82
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.0  0.42  0.58  1.0
  Tl  Tl1  9  0.03  0.23  0.97  1.0
  Sb  Sb2  3  0.0  0.0  0.0  1.0
  Sb  Sb3  3  0.0  0.0  0.16  1.0

Tl Tl Tl Tl Tl Tl Sb Sb
Tl3Sb crystallizes in the trigonal R3 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted bent 150 degrees geometry to one Tl(2) and one Sb(1) atom. The Tl(1)-Tl(2) bond length is 1.02 Å. The Tl(1)-Sb(1) bond length is 2.84 Å. In the second Tl site, Tl(2) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one Sb(2) atom. The Tl(2)-Sb(2) bond length is 1.93 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted tetrahedral geometry to three equivalent Tl(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 1.76 Å. In the second Sb site, Sb(2) is bonded in a distorted tetrahedral geometry to three equivalent Tl(2) and one Sb(1) atom.