data_Ni3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.08
_cell_angle_alpha   89.39
_cell_angle_beta   89.39
_cell_angle_gamma   89.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3S2
_chemical_formula_sum   'Ni3 S2'
_cell_volume   67.72
_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
  Ni  Ni0  1  0.87  0.39  0.38  1.0
  Ni  Ni1  1  0.73  0.96  0.38  1.0
  Ni  Ni2  1  0.4  0.66  0.38  1.0
  S  S3  1  0.0  0.0  0.38  1.0
  S  S4  1  0.0  0.0  0.75  1.0

data_Ni3S2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.08
_cell_angle_alpha   89.39
_cell_angle_beta   89.39
_cell_angle_gamma   89.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3S2
_chemical_formula_sum   'Ni3 S2'
_cell_volume   67.72
_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
  Ni  Ni0  1  0.04  0.27  0.62  1.0
  Ni  Ni1  1  0.34  0.6  0.62  1.0
  Ni  Ni2  1  0.61  0.13  0.62  1.0
  S  S3  1  0.0  0.0  0.25  1.0
  S  S4  1  0.0  0.0  0.62  1.0

Ni Ni Ni S S
Ni3S2 crystallizes in the triclinic P1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to two equivalent Ni(3), one S(1), and one S(2) atom. There is one shorter (2.18 Å) and one longer (2.45 Å) Ni(1)-Ni(3) bond length. The Ni(1)-S(1) bond length is 1.66 Å. The Ni(1)-S(2) bond length is 2.25 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Ni(3), one S(1), and two equivalent S(2) atoms. The Ni(2)-Ni(3) bond length is 1.84 Å. The Ni(2)-S(1) bond length is 1.10 Å. There is one shorter (1.89 Å) and one longer (2.77 Å) Ni(2)-S(2) bond length. In the third Ni site, Ni(3) is bonded in a 5-coordinate geometry to one Ni(2), two equivalent Ni(1), one S(1), and one S(2) atom. The Ni(3)-S(1) bond length is 2.14 Å. The Ni(3)-S(2) bond length is 2.63 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one Ni(3), and two equivalent S(2) atoms. There is one shorter (1.51 Å) and one longer (2.57 Å) S(1)-S(2) bond length. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent S(1) atoms.