The material described by Ta8V(CS2)4 crystallizes in the trigonal R-3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent S(2) atoms to form TaC3S3 octahedra that share corners with three equivalent Ta(1)C3S3 octahedra, edges with nine equivalent Ta(2)C3S3 octahedra, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded to one C(2), two equivalent C(1), one S(1), and two equivalent S(2) atoms to form TaC3S3 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with three equivalent Ta(2)C3S3 octahedra, edges with three equivalent Ta(1)C3S3 octahedra, and edges with six equivalent Ta(2)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. V(1) is bonded to six equivalent S(2) atoms to form VS6 octahedra that share corners with twelve equivalent Ta(2)C3S3 octahedra and faces with two equivalent Ta(1)C3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form CTa6 octahedra that share corners with six equivalent S(2)Ta3V trigonal pyramids, edges with two equivalent C(2)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, and edges with four equivalent S(2)Ta3V trigonal pyramids. In the second C site, C(2) is bonded to six equivalent Ta(2) atoms to form CTa6 octahedra that share edges with six equivalent C(1)Ta6 octahedra and edges with six equivalent S(2)Ta3V trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ta(2) atoms. In the second S site, S(2) is bonded to one Ta(1), two equivalent Ta(2), and one V(1) atom to form distorted STa3V trigonal pyramids that share corners with three equivalent C(1)Ta6 octahedra, corners with five equivalent S(2)Ta3V trigonal pyramids,  an edgeedge with one C(2)Ta6 octahedra, edges with two equivalent C(1)Ta6 octahedra, and edges with two equivalent S(2)Ta3V trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta8V(CS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.396
_cell_length_b   9.396
_cell_length_c   9.396
_cell_angle_alpha   41.336
_cell_angle_beta   41.336
_cell_angle_gamma   41.336
_symmetry_Int_Tables_number   1
_cell_volume   326.902
_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
  Ta  Ta0  1  0.878  0.878  0.878  1.0
  Ta  Ta1  1  0.880  0.378  0.378  1.0
  Ta  Ta2  1  0.378  0.880  0.378  1.0
  Ta  Ta3  1  0.378  0.378  0.880  1.0
  Ta  Ta4  1  0.122  0.122  0.122  1.0
  Ta  Ta5  1  0.120  0.622  0.622  1.0
  Ta  Ta6  1  0.622  0.120  0.622  1.0
  Ta  Ta7  1  0.622  0.622  0.120  1.0
  V  V8  1  0.000  0.000  0.000  1.0
  C  C9  1  0.000  0.500  0.000  1.0
  C  C10  1  0.000  0.000  0.500  1.0
  C  C11  1  0.500  0.500  0.500  1.0
  C  C12  1  0.500  0.000  0.000  1.0
  S  S13  1  0.725  0.725  0.725  1.0
  S  S14  1  0.722  0.225  0.225  1.0
  S  S15  1  0.225  0.722  0.225  1.0
  S  S16  1  0.225  0.225  0.722  1.0
  S  S17  1  0.275  0.275  0.275  1.0
  S  S18  1  0.278  0.775  0.775  1.0
  S  S19  1  0.775  0.278  0.775  1.0
  S  S20  1  0.775  0.775  0.278  1.0
[/CIF]
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The material described by Ta8V(CS2)4 crystallizes in the trigonal R-3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent C(1) and three equivalent S(2) atoms to form TaC3S3 octahedra that share corners with three equivalent Ta(1)C3S3 octahedra, edges with nine equivalent Ta(2)C3S3 octahedra, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded to one C(2), two equivalent C(1), one S(1), and two equivalent S(2) atoms to form TaC3S3 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with three equivalent Ta(2)C3S3 octahedra, edges with three equivalent Ta(1)C3S3 octahedra, and edges with six equivalent Ta(2)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. V(1) is bonded to six equivalent S(2) atoms to form VS6 octahedra that share corners with twelve equivalent Ta(2)C3S3 octahedra and faces with two equivalent Ta(1)C3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ta(1) and four equivalent Ta(2) atoms to form CTa6 octahedra that share corners with six equivalent S(2)Ta3V trigonal pyramids, edges with two equivalent C(2)Ta6 octahedra, edges with four equivalent C(1)Ta6 octahedra, and edges with four equivalent S(2)Ta3V trigonal pyramids. In the second C site, C(2) is bonded to six equivalent Ta(2) atoms to form CTa6 octahedra that share edges with six equivalent C(1)Ta6 octahedra and edges with six equivalent S(2)Ta3V trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ta(2) atoms. In the second S site, S(2) is bonded to one Ta(1), two equivalent Ta(2), and one V(1) atom to form distorted STa3V trigonal pyramids that share corners with three equivalent C(1)Ta6 octahedra, corners with five equivalent S(2)Ta3V trigonal pyramids,  an edgeedge with one C(2)Ta6 octahedra, edges with two equivalent C(1)Ta6 octahedra, and edges with two equivalent S(2)Ta3V trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta8V(CS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.396
_cell_length_b   9.396
_cell_length_c   9.396
_cell_angle_alpha   41.336
_cell_angle_beta   41.336
_cell_angle_gamma   41.336
_symmetry_Int_Tables_number   1
_cell_volume   326.902
_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
  Ta  Ta0  1  0.878  0.878  0.878  1.0
  Ta  Ta1  1  0.880  0.378  0.378  1.0
  Ta  Ta2  1  0.378  0.880  0.378  1.0
  Ta  Ta3  1  0.378  0.378  0.880  1.0
  Ta  Ta4  1  0.122  0.122  0.122  1.0
  Ta  Ta5  1  0.120  0.622  0.622  1.0
  Ta  Ta6  1  0.622  0.120  0.622  1.0
  Ta  Ta7  1  0.622  0.622  0.120  1.0
  V  V8  1  0.000  0.000  0.000  1.0
  C  C9  1  0.000  0.500  0.000  1.0
  C  C10  1  0.000  0.000  0.500  1.0
  C  C11  1  0.500  0.500  0.500  1.0
  C  C12  1  0.500  0.000  0.000  1.0
  S  S13  1  0.725  0.725  0.725  1.0
  S  S14  1  0.722  0.225  0.225  1.0
  S  S15  1  0.225  0.722  0.225  1.0
  S  S16  1  0.225  0.225  0.722  1.0
  S  S17  1  0.275  0.275  0.275  1.0
  S  S18  1  0.278  0.775  0.775  1.0
  S  S19  1  0.775  0.278  0.775  1.0
  S  S20  1  0.775  0.775  0.278  1.0
[/CIF]
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