data_Tl4VBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4VBi
_chemical_formula_sum   'Tl4 V1 Bi1'
_cell_volume   175.02
_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  0.55  0.33  0.33  1.0
  Tl  Tl2  1  0.33  0.33  0.55  1.0
  Tl  Tl3  1  0.33  0.55  0.33  1.0
  Tl  Tl4  1  0.55  0.55  0.55  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.22  0.22  0.22  1.0

data_Tl4VBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   15.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4VBi
_chemical_formula_sum   'Tl12 V3 Bi3'
_cell_volume   525.06
_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  9  0.08  0.15  0.6  1.0
  Tl  Tl1  3  0.0  0.0  0.45  1.0
  V  V2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.78  1.0

Tl Tl Tl Tl V Bi
VTl4Bi crystallizes in the trigonal R3m space group. V(1) is bonded in a tetrahedral geometry to three equivalent Tl(1) and one Bi(1) atom. All V(1)-Tl(1) bond lengths are 3.00 Å. The V(1)-Bi(1) bond length is 3.38 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one V(1), one Tl(2), two equivalent Tl(1), and two equivalent Bi(1) atoms. The Tl(1)-Tl(2) bond length is 2.45 Å. Both Tl(1)-Tl(1) bond lengths are 1.41 Å. There is one shorter (2.92 Å) and one longer (3.64 Å) Tl(1)-Bi(1) bond length. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to three equivalent Tl(1) and three equivalent Bi(1) atoms. All Tl(2)-Bi(1) bond lengths are 3.63 Å. Bi(1) is bonded in a 10-coordinate geometry to one V(1), three equivalent Tl(2), and six equivalent Tl(1) atoms.