The material structure described by Ti3NiS6 crystallizes in the trigonal R-3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with three equivalent Ni(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra and edges with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Ti(2)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. S(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Ti3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.629
_cell_length_b   6.629
_cell_length_c   6.629
_cell_angle_alpha   52.816
_cell_angle_beta   52.816
_cell_angle_gamma   52.816
_symmetry_Int_Tables_number   1
_cell_volume   171.263
_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
  Ti  Ti0  1  0.671  0.671  0.671  1.0
  Ti  Ti1  1  0.329  0.329  0.329  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.090  0.748  0.415  1.0
  S  S5  1  0.748  0.415  0.090  1.0
  S  S6  1  0.415  0.090  0.748  1.0
  S  S7  1  0.910  0.252  0.585  1.0
  S  S8  1  0.585  0.910  0.252  1.0
  S  S9  1  0.252  0.585  0.910  1.0
[/CIF]
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The material structure described by Ti3NiS6 crystallizes in the trigonal R-3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with three equivalent Ni(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(2)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra and edges with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Ti(1)S6 octahedra, corners with six equivalent Ti(2)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. S(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Ti3NiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.629
_cell_length_b   6.629
_cell_length_c   6.629
_cell_angle_alpha   52.816
_cell_angle_beta   52.816
_cell_angle_gamma   52.816
_symmetry_Int_Tables_number   1
_cell_volume   171.263
_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
  Ti  Ti0  1  0.671  0.671  0.671  1.0
  Ti  Ti1  1  0.329  0.329  0.329  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  S  S4  1  0.090  0.748  0.415  1.0
  S  S5  1  0.748  0.415  0.090  1.0
  S  S6  1  0.415  0.090  0.748  1.0
  S  S7  1  0.910  0.252  0.585  1.0
  S  S8  1  0.585  0.910  0.252  1.0
  S  S9  1  0.252  0.585  0.910  1.0
[/CIF]
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