The material structure described by Tl(V3S4)4 crystallizes in the triclinic P-1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(7) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the second V site, V(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(8) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the third V site, V(3) is bonded to one S(3), one S(5), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the fourth V site, V(4) is bonded to one S(4), one S(6), two equivalent S(1), and two equivalent S(3) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the fifth V site, V(5) is bonded to one S(5), one S(7), two equivalent S(2), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the sixth V site, V(6) is bonded to one S(6), one S(8), two equivalent S(1), and two equivalent S(5) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. Tl(1) is bonded in a 8-coordinate geometry to two equivalent Tl(1), two equivalent S(4), two equivalent S(5), and two equivalent S(8) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded to two equivalent V(2), two equivalent V(4), and two equivalent V(6) atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent V(1), two equivalent V(3), and two equivalent V(5) atoms to form distorted SV6 pentagonal pyramids that share corners with two equivalent S(7)V4 trigonal pyramids, edges with three equivalent S(7)V4 trigonal pyramids, and faces with two equivalent S(2)V6 pentagonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(4) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one V(2), one V(4), two equivalent V(3), and one Tl(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one V(3), one V(5), two equivalent V(6), and one Tl(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one V(4), one V(6), and two equivalent V(5) atoms. In the seventh S site, S(7) is bonded to one V(5) and three equivalent V(1) atoms to form distorted SV4 trigonal pyramids that share corners with two equivalent S(2)V6 pentagonal pyramids, corners with two equivalent S(7)V4 trigonal pyramids, edges with three equivalent S(2)V6 pentagonal pyramids, and edges with two equivalent S(7)V4 trigonal pyramids. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one V(6), three equivalent V(2), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Tl(V3S4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.375
_cell_length_b   9.329
_cell_length_c   15.871
_cell_angle_alpha   91.168
_cell_angle_beta   90.064
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   499.625
_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  0.500  0.000  0.000  1.0
  V  V1  1  0.750  0.070  0.561  1.0
  V  V2  1  0.748  0.568  0.062  1.0
  V  V3  1  0.750  0.114  0.754  1.0
  V  V4  1  0.749  0.613  0.258  1.0
  V  V5  1  0.751  0.806  0.675  1.0
  V  V6  1  0.747  0.310  0.177  1.0
  V  V7  1  0.252  0.432  0.938  1.0
  V  V8  1  0.250  0.930  0.439  1.0
  V  V9  1  0.251  0.387  0.742  1.0
  V  V10  1  0.250  0.886  0.246  1.0
  V  V11  1  0.253  0.690  0.823  1.0
  V  V12  1  0.249  0.194  0.325  1.0
  S  S13  1  0.751  0.501  0.834  1.0
  S  S14  1  0.750  0.002  0.336  1.0
  S  S15  1  0.250  0.998  0.664  1.0
  S  S16  1  0.249  0.499  0.166  1.0
  S  S17  1  0.750  0.296  0.650  1.0
  S  S18  1  0.751  0.797  0.153  1.0
  S  S19  1  0.754  0.871  0.825  1.0
  S  S20  1  0.749  0.373  0.326  1.0
  S  S21  1  0.750  0.828  0.520  1.0
  S  S22  1  0.754  0.328  0.019  1.0
  S  S23  1  0.249  0.203  0.847  1.0
  S  S24  1  0.250  0.704  0.350  1.0
  S  S25  1  0.251  0.627  0.674  1.0
  S  S26  1  0.246  0.129  0.175  1.0
  S  S27  1  0.246  0.672  0.981  1.0
  S  S28  1  0.250  0.172  0.480  1.0
[/CIF]
.
The material structure described by Tl(V3S4)4 crystallizes in the triclinic P-1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(7) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the second V site, V(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(8) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. In the third V site, V(3) is bonded to one S(3), one S(5), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the fourth V site, V(4) is bonded to one S(4), one S(6), two equivalent S(1), and two equivalent S(3) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the fifth V site, V(5) is bonded to one S(5), one S(7), two equivalent S(2), and two equivalent S(6) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the sixth V site, V(6) is bonded to one S(6), one S(8), two equivalent S(1), and two equivalent S(5) atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. Tl(1) is bonded in a 8-coordinate geometry to two equivalent Tl(1), two equivalent S(4), two equivalent S(5), and two equivalent S(8) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded to two equivalent V(2), two equivalent V(4), and two equivalent V(6) atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent V(1), two equivalent V(3), and two equivalent V(5) atoms to form distorted SV6 pentagonal pyramids that share corners with two equivalent S(7)V4 trigonal pyramids, edges with three equivalent S(7)V4 trigonal pyramids, and faces with two equivalent S(2)V6 pentagonal pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(4) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one V(2), one V(4), two equivalent V(3), and one Tl(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one V(3), one V(5), two equivalent V(6), and one Tl(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one V(4), one V(6), and two equivalent V(5) atoms. In the seventh S site, S(7) is bonded to one V(5) and three equivalent V(1) atoms to form distorted SV4 trigonal pyramids that share corners with two equivalent S(2)V6 pentagonal pyramids, corners with two equivalent S(7)V4 trigonal pyramids, edges with three equivalent S(2)V6 pentagonal pyramids, and edges with two equivalent S(7)V4 trigonal pyramids. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one V(6), three equivalent V(2), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Tl(V3S4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.375
_cell_length_b   9.329
_cell_length_c   15.871
_cell_angle_alpha   91.168
_cell_angle_beta   90.064
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   499.625
_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  0.500  0.000  0.000  1.0
  V  V1  1  0.750  0.070  0.561  1.0
  V  V2  1  0.748  0.568  0.062  1.0
  V  V3  1  0.750  0.114  0.754  1.0
  V  V4  1  0.749  0.613  0.258  1.0
  V  V5  1  0.751  0.806  0.675  1.0
  V  V6  1  0.747  0.310  0.177  1.0
  V  V7  1  0.252  0.432  0.938  1.0
  V  V8  1  0.250  0.930  0.439  1.0
  V  V9  1  0.251  0.387  0.742  1.0
  V  V10  1  0.250  0.886  0.246  1.0
  V  V11  1  0.253  0.690  0.823  1.0
  V  V12  1  0.249  0.194  0.325  1.0
  S  S13  1  0.751  0.501  0.834  1.0
  S  S14  1  0.750  0.002  0.336  1.0
  S  S15  1  0.250  0.998  0.664  1.0
  S  S16  1  0.249  0.499  0.166  1.0
  S  S17  1  0.750  0.296  0.650  1.0
  S  S18  1  0.751  0.797  0.153  1.0
  S  S19  1  0.754  0.871  0.825  1.0
  S  S20  1  0.749  0.373  0.326  1.0
  S  S21  1  0.750  0.828  0.520  1.0
  S  S22  1  0.754  0.328  0.019  1.0
  S  S23  1  0.249  0.203  0.847  1.0
  S  S24  1  0.250  0.704  0.350  1.0
  S  S25  1  0.251  0.627  0.674  1.0
  S  S26  1  0.246  0.129  0.175  1.0
  S  S27  1  0.246  0.672  0.981  1.0
  S  S28  1  0.250  0.172  0.480  1.0
[/CIF]
.