The crystal structure described by Zn(NiS2)4 crystallizes in the trigonal R-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra and edges with six equivalent Ni(2)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Ni site, Ni(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Ni(2)S6 octahedra. Zn(1) is bonded to six equivalent S(1) atoms to form ZnS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra and edges with six equivalent Ni(2)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Zn(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.804
_cell_length_b   6.804
_cell_length_c   6.804
_cell_angle_alpha   60.034
_cell_angle_beta   60.034
_cell_angle_gamma   60.034
_symmetry_Int_Tables_number   1
_cell_volume   222.899
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.742  0.288  0.742  1.0
  S  S6  1  0.742  0.742  0.288  1.0
  S  S7  1  0.288  0.742  0.742  1.0
  S  S8  1  0.737  0.737  0.737  1.0
  S  S9  1  0.263  0.263  0.263  1.0
  S  S10  1  0.258  0.258  0.712  1.0
  S  S11  1  0.712  0.258  0.258  1.0
  S  S12  1  0.258  0.712  0.258  1.0
[/CIF]
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The crystal structure described by Zn(NiS2)4 crystallizes in the trigonal R-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra and edges with six equivalent Ni(2)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Ni site, Ni(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share edges with two equivalent Ni(1)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Ni(2)S6 octahedra. Zn(1) is bonded to six equivalent S(1) atoms to form ZnS6 octahedra that share corners with six equivalent Ni(1)S6 octahedra and edges with six equivalent Ni(2)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Zn(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.804
_cell_length_b   6.804
_cell_length_c   6.804
_cell_angle_alpha   60.034
_cell_angle_beta   60.034
_cell_angle_gamma   60.034
_symmetry_Int_Tables_number   1
_cell_volume   222.899
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  S  S5  1  0.742  0.288  0.742  1.0
  S  S6  1  0.742  0.742  0.288  1.0
  S  S7  1  0.288  0.742  0.742  1.0
  S  S8  1  0.737  0.737  0.737  1.0
  S  S9  1  0.263  0.263  0.263  1.0
  S  S10  1  0.258  0.258  0.712  1.0
  S  S11  1  0.712  0.258  0.258  1.0
  S  S12  1  0.258  0.712  0.258  1.0
[/CIF]
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