data_Tl2VSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2VSb
_chemical_formula_sum   'Tl2 V1 Sb1'
_cell_volume   103.36
_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  0.59  0.59  0.59  1.0
  Tl  Tl2  1  0.86  0.86  0.86  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.72  0.72  0.72  1.0

data_Tl2VSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2VSb
_chemical_formula_sum   'Tl6 V3 Sb3'
_cell_volume   310.08
_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  0.14  1.0
  Tl  Tl1  3  0.0  0.0  0.41  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Sb  Sb3  3  0.0  0.0  0.28  1.0

Tl Tl V Sb
Tl Tl V Sb 0 3 o o o 1 3 o o o 1 2 + + + 
VTl2Sb crystallizes in the trigonal R3m space group. V(1) is bonded in a 4-coordinate geometry to one Tl(2) and three equivalent Sb(1) atoms. The V(1)-Tl(2) bond length is 1.78 Å. All V(1)-Sb(1) bond lengths are 3.13 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Sb(1) atom. The Tl(1)-Sb(1) bond length is 1.78 Å. In the second Tl site, Tl(2) is bonded in a distorted linear geometry to one V(1) and one Sb(1) atom. The Tl(2)-Sb(1) bond length is 1.78 Å. Sb(1) is bonded in a linear geometry to three equivalent V(1), one Tl(1), and one Tl(2) atom.