The crystal structure described by TlV6S8 crystallizes in the trigonal P-3 space group. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. Tl(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to four equivalent V(1) and one Tl(1) atom. In the second S site, S(1) is bonded to six equivalent V(1) atoms to form distorted face-sharing SV6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Tl(V3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.233
_cell_length_b   9.233
_cell_length_c   3.230
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   238.459
_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  Tl0  1  1.000  1.000  0.500  1.0
  V  V1  1  0.111  0.622  0.252  1.0
  V  V2  1  0.511  0.889  0.252  1.0
  V  V3  1  0.378  0.489  0.252  1.0
  V  V4  1  0.889  0.378  0.748  1.0
  V  V5  1  0.489  0.111  0.748  1.0
  V  V6  1  0.622  0.511  0.748  1.0
  S  S7  1  0.667  0.333  0.249  1.0
  S  S8  1  0.333  0.667  0.751  1.0
  S  S9  1  0.295  0.947  0.246  1.0
  S  S10  1  0.652  0.705  0.246  1.0
  S  S11  1  0.053  0.348  0.246  1.0
  S  S12  1  0.705  0.053  0.754  1.0
  S  S13  1  0.348  0.295  0.754  1.0
  S  S14  1  0.947  0.652  0.754  1.0
[/CIF]
.
The crystal structure described by TlV6S8 crystallizes in the trigonal P-3 space group. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. Tl(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to four equivalent V(1) and one Tl(1) atom. In the second S site, S(1) is bonded to six equivalent V(1) atoms to form distorted face-sharing SV6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Tl(V3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.233
_cell_length_b   9.233
_cell_length_c   3.230
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   238.459
_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  Tl0  1  1.000  1.000  0.500  1.0
  V  V1  1  0.111  0.622  0.252  1.0
  V  V2  1  0.511  0.889  0.252  1.0
  V  V3  1  0.378  0.489  0.252  1.0
  V  V4  1  0.889  0.378  0.748  1.0
  V  V5  1  0.489  0.111  0.748  1.0
  V  V6  1  0.622  0.511  0.748  1.0
  S  S7  1  0.667  0.333  0.249  1.0
  S  S8  1  0.333  0.667  0.751  1.0
  S  S9  1  0.295  0.947  0.246  1.0
  S  S10  1  0.652  0.705  0.246  1.0
  S  S11  1  0.053  0.348  0.246  1.0
  S  S12  1  0.705  0.053  0.754  1.0
  S  S13  1  0.348  0.295  0.754  1.0
  S  S14  1  0.947  0.652  0.754  1.0
[/CIF]
.