data_TlSbW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSbW3
_chemical_formula_sum   'Tl1 Sb1 W3'
_cell_volume   119.98
_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  Tl1  1  0.47  0.47  0.47  1.0
  Sb  Sb0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.47  0.0  1.0
  W  W3  1  0.0  0.0  0.47  1.0
  W  W4  1  0.47  0.0  0.0  1.0

data_TlSbW3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlSbW3
_chemical_formula_sum   'Tl3 Sb3 W9'
_cell_volume   359.95
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  3  0.0  0.0  0.47  1.0
  Sb  Sb1  3  0.0  0.0  0.0  1.0
  W  W2  9  0.18  0.36  0.82  1.0

Tl Sb W W W
Tl Sb W W W 0 1 o o o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
W3TlSb is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. W(1) is bonded in a 2-coordinate geometry to four equivalent Tl(1) and two equivalent Sb(1) atoms. There are a spread of W(1)-Tl(1) bond distances ranging from 3.25-3.72 Å. There is one shorter (2.30 Å) and one longer (2.63 Å) W(1)-Sb(1) bond length. Tl(1) is bonded to twelve equivalent W(1) atoms to form TlW12 cuboctahedra that share corners with twelve equivalent Tl(1)W12 cuboctahedra, faces with six equivalent Tl(1)W12 cuboctahedra, and faces with eight equivalent Sb(1)W6 octahedra. Sb(1) is bonded to six equivalent W(1) atoms to form SbW6 octahedra that share corners with six equivalent Sb(1)W6 octahedra and faces with eight equivalent Tl(1)W12 cuboctahedra. The corner-sharing octahedra are not tilted.