data_TlVCo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlVCo4
_chemical_formula_sum   'Tl1 V1 Co4'
_cell_volume   78.42
_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  0.1  0.1  0.1  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.25  0.25  0.55  1.0
  Co  Co1  1  0.25  0.55  0.25  1.0
  Co  Co2  1  0.55  0.25  0.25  1.0
  Co  Co3  1  0.55  0.55  0.55  1.0

data_TlVCo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   11.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlVCo4
_chemical_formula_sum   'Tl3 V3 Co12'
_cell_volume   235.27
_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  0.9  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  Co  Co2  9  0.1  0.2  0.65  1.0
  Co  Co3  3  0.0  0.0  0.45  1.0

Tl V Co Co Co Co
Tl V Co Co Co Co 0 1 o o o 0 5 o o - 0 5 o - o 0 5 - o o 1 5 o - - 1 5 - o - 1 5 - - o 2 4 o o o 2 3 o o o 2 5 o o o 2 5 o - o 2 5 - o o 3 4 o o o 3 5 o o o 3 5 o o - 3 5 - o o 4 5 o o o 4 5 o o - 4 5 o - o 
VCo4Tl crystallizes in the trigonal R3m space group. V(1) is bonded to three equivalent Co(1), three equivalent Co(2), and one Tl(1) atom to form distorted corner-sharing VTlCo6 trigonal pyramids. All V(1)-Co(1) bond lengths are 1.95 Å. All V(1)-Co(2) bond lengths are 3.11 Å. The V(1)-Tl(1) bond length is 1.13 Å. There are two inequivalent Co sites. In the first Co site, Co(2) is bonded in a 15-coordinate geometry to three equivalent V(1), nine equivalent Co(1), and three equivalent Tl(1) atoms. There are three shorter (2.49 Å) and six longer (2.93 Å) Co(2)-Co(1) bond lengths. All Co(2)-Tl(1) bond lengths are 3.10 Å. In the second Co site, Co(1) is bonded in a 4-coordinate geometry to one V(1), two equivalent Co(1), three equivalent Co(2), and one Tl(1) atom. Both Co(1)-Co(1) bond lengths are 1.44 Å. The Co(1)-Tl(1) bond length is 2.17 Å. Tl(1) is bonded in a single-bond geometry to one V(1), three equivalent Co(1), and three equivalent Co(2) atoms.