data_TlVCr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlVCr4
_chemical_formula_sum   'Tl1 V1 Cr4'
_cell_volume   81.73
_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  Tl4  1  0.72  0.72  0.72  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.3  0.3  0.3  1.0
  Cr  Cr1  1  0.59  0.3  0.59  1.0
  Cr  Cr2  1  0.3  0.59  0.59  1.0
  Cr  Cr3  1  0.59  0.59  0.3  1.0

data_TlVCr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlVCr4
_chemical_formula_sum   'Tl3 V3 Cr12'
_cell_volume   245.2
_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  0.28  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  Cr  Cr2  9  0.19  0.1  0.51  1.0
  Cr  Cr3  3  0.0  0.0  0.7  1.0

Tl V Cr Cr Cr Cr
Tl V Cr Cr Cr Cr 0 5 o o o 0 5 o o + 0 4 o o o 0 4 + o o 0 3 o o o 0 3 o + o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 5 - - o 1 5 - o o 1 5 o - o 1 3 - o - 1 3 - o o 1 3 o o - 1 2 - o o 1 2 o - o 1 2 o o - 1 4 o - - 1 4 o - o 1 4 o o - 2 4 o - o 2 4 o o - 2 4 o o o 2 5 - o o 2 5 o - o 2 5 o o o 2 3 - o o 2 3 o o - 2 3 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
VCr4Tl crystallizes in the trigonal R3m space group. V(1) is bonded in a 9-coordinate geometry to three equivalent Cr(1), three equivalent Cr(2), and three equivalent Tl(1) atoms. All V(1)-Cr(1) bond lengths are 2.84 Å. All V(1)-Cr(2) bond lengths are 2.89 Å. All V(1)-Tl(1) bond lengths are 2.89 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 15-coordinate geometry to three equivalent V(1), nine equivalent Cr(2), and three equivalent Tl(1) atoms. There are three shorter (2.42 Å) and six longer (3.03 Å) Cr(1)-Cr(2) bond lengths. All Cr(1)-Tl(1) bond lengths are 3.00 Å. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to one V(1), two equivalent Cr(2), three equivalent Cr(1), and one Tl(1) atom. Both Cr(2)-Cr(2) bond lengths are 1.40 Å. The Cr(2)-Tl(1) bond length is 2.35 Å. Tl(1) is bonded in a 3-coordinate geometry to three equivalent V(1), three equivalent Cr(1), and three equivalent Cr(2) atoms.