data_TlV4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlV4B
_chemical_formula_sum   'Tl1 V4 B1'
_cell_volume   87.89
_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  0.76  0.76  0.76  1.0
  V  V2  1  0.64  0.64  0.42  1.0
  V  V3  1  0.64  0.42  0.64  1.0
  V  V4  1  0.42  0.64  0.64  1.0
  V  V5  1  0.42  0.42  0.42  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TlV4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlV4B
_chemical_formula_sum   'Tl3 V12 B3'
_cell_volume   263.66
_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  0.24  1.0
  V  V1  9  0.14  0.07  0.44  1.0
  V  V2  3  0.0  0.0  0.58  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Tl V V V V B
V4TlB crystallizes in the trigonal R3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one V(2), two equivalent V(1), two equivalent Tl(1), and one B(1) atom. The V(1)-V(2) bond length is 1.84 Å. Both V(1)-V(1) bond lengths are 1.06 Å. There is one shorter (2.52 Å) and one longer (2.79 Å) V(1)-Tl(1) bond length. The V(1)-B(1) bond length is 2.59 Å. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent Tl(1), and three equivalent B(1) atoms. All V(2)-Tl(1) bond lengths are 2.88 Å. All V(2)-B(1) bond lengths are 3.08 Å. Tl(1) is bonded in a 10-coordinate geometry to three equivalent V(2), six equivalent V(1), and one B(1) atom. The Tl(1)-B(1) bond length is 2.88 Å. B(1) is bonded in a 3-coordinate geometry to three equivalent V(1), three equivalent V(2), and one Tl(1) atom.