The crystal structure described by V3NiS6 crystallizes in the trigonal R-3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra and edges with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second V site, V(2) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with three equivalent Ni(1)S6 octahedra, edges with three equivalent V(1)S6 octahedra, edges with three equivalent V(2)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent V(2)S6 octahedra, and faces with two equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. S(1) is bonded in a rectangular see-saw-like geometry to one V(1), two equivalent V(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_V3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   6.585
_cell_length_c   6.585
_cell_angle_alpha   50.532
_cell_angle_beta   50.532
_cell_angle_gamma   50.532
_symmetry_Int_Tables_number   1
_cell_volume   156.823
_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
  V  V0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.330  0.330  0.330  1.0
  V  V2  1  0.670  0.670  0.670  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.414  0.087  0.752  1.0
  S  S5  1  0.752  0.414  0.087  1.0
  S  S6  1  0.087  0.752  0.414  1.0
  S  S7  1  0.913  0.248  0.586  1.0
  S  S8  1  0.248  0.586  0.913  1.0
  S  S9  1  0.586  0.913  0.248  1.0
[/CIF]
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The crystal structure described by V3NiS6 crystallizes in the trigonal R-3 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra and edges with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second V site, V(2) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with three equivalent Ni(1)S6 octahedra, edges with three equivalent V(1)S6 octahedra, edges with three equivalent V(2)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent V(2)S6 octahedra, and faces with two equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. S(1) is bonded in a rectangular see-saw-like geometry to one V(1), two equivalent V(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_V3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   6.585
_cell_length_c   6.585
_cell_angle_alpha   50.532
_cell_angle_beta   50.532
_cell_angle_gamma   50.532
_symmetry_Int_Tables_number   1
_cell_volume   156.823
_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
  V  V0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.330  0.330  0.330  1.0
  V  V2  1  0.670  0.670  0.670  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.414  0.087  0.752  1.0
  S  S5  1  0.752  0.414  0.087  1.0
  S  S6  1  0.087  0.752  0.414  1.0
  S  S7  1  0.913  0.248  0.586  1.0
  S  S8  1  0.248  0.586  0.913  1.0
  S  S9  1  0.586  0.913  0.248  1.0
[/CIF]
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