The material structure described by NiS2 is Pyrite structured and crystallizes in the orthorhombic Pbca space group. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra and corners with six equivalent S(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 66-67°. S(1) is bonded to three equivalent Ni(1) and one S(1) atom to form SNi3S tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with fifteen equivalent S(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 75-76°. is represented by the CIF file [CIF]
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.688
_cell_length_b   5.677
_cell_length_c   5.698
_cell_angle_alpha   89.995
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   183.996
_cell_formula_units_Z   4
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  0.995  0.996  0.002  1.0
  Ni  Ni1  1  0.496  0.496  0.003  1.0
  Ni  Ni2  1  0.996  0.496  0.502  1.0
  Ni  Ni3  1  0.495  0.996  0.502  1.0
  S  S4  1  0.600  0.100  0.896  1.0
  S  S5  1  0.891  0.600  0.109  1.0
  S  S6  1  0.601  0.600  0.609  1.0
  S  S7  1  0.891  0.100  0.396  1.0
  S  S8  1  0.390  0.892  0.109  1.0
  S  S9  1  0.101  0.392  0.896  1.0
  S  S10  1  0.391  0.392  0.397  1.0
  S  S11  1  0.100  0.892  0.609  1.0
[/CIF]
.
The material structure described by NiS2 is Pyrite structured and crystallizes in the orthorhombic Pbca space group. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra and corners with six equivalent S(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 66-67°. S(1) is bonded to three equivalent Ni(1) and one S(1) atom to form SNi3S tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with fifteen equivalent S(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 75-76°. is represented by the CIF file [CIF]
data_NiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.688
_cell_length_b   5.677
_cell_length_c   5.698
_cell_angle_alpha   89.995
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   183.996
_cell_formula_units_Z   4
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  0.995  0.996  0.002  1.0
  Ni  Ni1  1  0.496  0.496  0.003  1.0
  Ni  Ni2  1  0.996  0.496  0.502  1.0
  Ni  Ni3  1  0.495  0.996  0.502  1.0
  S  S4  1  0.600  0.100  0.896  1.0
  S  S5  1  0.891  0.600  0.109  1.0
  S  S6  1  0.601  0.600  0.609  1.0
  S  S7  1  0.891  0.100  0.396  1.0
  S  S8  1  0.390  0.892  0.109  1.0
  S  S9  1  0.101  0.392  0.896  1.0
  S  S10  1  0.391  0.392  0.397  1.0
  S  S11  1  0.100  0.892  0.609  1.0
[/CIF]
.