The compound described by Ni3S2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(2) and four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing NiS5 square pyramids. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a body-centered cubic geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Ni(1) and six equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Ni3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.775
_cell_length_b   5.775
_cell_length_c   6.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.687
_symmetry_Int_Tables_number   1
_cell_volume   122.096
_cell_formula_units_Z   2
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  0.462  0.538  0.250  1.0
  Ni  Ni1  1  0.538  0.462  0.750  1.0
  Ni  Ni2  1  0.665  0.335  0.434  1.0
  Ni  Ni3  1  0.335  0.665  0.566  1.0
  Ni  Ni4  1  0.665  0.335  0.066  1.0
  Ni  Ni5  1  0.335  0.665  0.934  1.0
  S  S6  1  0.000  0.000  0.000  1.0
  S  S7  1  0.260  0.740  0.250  1.0
  S  S8  1  0.740  0.260  0.750  1.0
  S  S9  1  0.000  0.000  0.500  1.0
[/CIF]
.
The compound described by Ni3S2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(2) and four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing NiS5 square pyramids. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a body-centered cubic geometry to four equivalent Ni(1) and four equivalent Ni(2) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to one Ni(1) and six equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Ni3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.775
_cell_length_b   5.775
_cell_length_c   6.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.687
_symmetry_Int_Tables_number   1
_cell_volume   122.096
_cell_formula_units_Z   2
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  0.462  0.538  0.250  1.0
  Ni  Ni1  1  0.538  0.462  0.750  1.0
  Ni  Ni2  1  0.665  0.335  0.434  1.0
  Ni  Ni3  1  0.335  0.665  0.566  1.0
  Ni  Ni4  1  0.665  0.335  0.066  1.0
  Ni  Ni5  1  0.335  0.665  0.934  1.0
  S  S6  1  0.000  0.000  0.000  1.0
  S  S7  1  0.260  0.740  0.250  1.0
  S  S8  1  0.740  0.260  0.750  1.0
  S  S9  1  0.000  0.000  0.500  1.0
[/CIF]
.