The crystal structure described by NiSSe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form NiSe3S3 octahedra that share corners with twelve equivalent Ni(1)Se3S3 octahedra, corners with three equivalent Se(1)Ni3S tetrahedra, and corners with three equivalent S(1)Ni3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. Se(1) is bonded to three equivalent Ni(1) and one S(1) atom to form distorted SeNi3S tetrahedra that share corners with three equivalent Ni(1)Se3S3 octahedra, corners with six equivalent Se(1)Ni3S tetrahedra, and corners with nine equivalent S(1)Ni3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. S(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted SNi3Se tetrahedra that share corners with three equivalent Ni(1)Se3S3 octahedra, corners with six equivalent S(1)Ni3Se tetrahedra, and corners with nine equivalent Se(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   5.789
_cell_length_c   5.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.040
_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  0.510  0.490  0.990  1.0
  Ni  Ni1  1  0.490  0.990  0.510  1.0
  Ni  Ni2  1  0.990  0.510  0.490  1.0
  Ni  Ni3  1  0.010  0.010  0.010  1.0
  Se  Se4  1  0.882  0.118  0.618  1.0
  Se  Se5  1  0.118  0.618  0.882  1.0
  Se  Se6  1  0.618  0.882  0.118  1.0
  Se  Se7  1  0.382  0.382  0.382  1.0
  S  S8  1  0.113  0.887  0.387  1.0
  S  S9  1  0.887  0.387  0.113  1.0
  S  S10  1  0.387  0.113  0.887  1.0
  S  S11  1  0.613  0.613  0.613  1.0
[/CIF]
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The crystal structure described by NiSSe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form NiSe3S3 octahedra that share corners with twelve equivalent Ni(1)Se3S3 octahedra, corners with three equivalent Se(1)Ni3S tetrahedra, and corners with three equivalent S(1)Ni3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. Se(1) is bonded to three equivalent Ni(1) and one S(1) atom to form distorted SeNi3S tetrahedra that share corners with three equivalent Ni(1)Se3S3 octahedra, corners with six equivalent Se(1)Ni3S tetrahedra, and corners with nine equivalent S(1)Ni3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. S(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted SNi3Se tetrahedra that share corners with three equivalent Ni(1)Se3S3 octahedra, corners with six equivalent S(1)Ni3Se tetrahedra, and corners with nine equivalent Se(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   5.789
_cell_length_c   5.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.040
_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  0.510  0.490  0.990  1.0
  Ni  Ni1  1  0.490  0.990  0.510  1.0
  Ni  Ni2  1  0.990  0.510  0.490  1.0
  Ni  Ni3  1  0.010  0.010  0.010  1.0
  Se  Se4  1  0.882  0.118  0.618  1.0
  Se  Se5  1  0.118  0.618  0.882  1.0
  Se  Se6  1  0.618  0.882  0.118  1.0
  Se  Se7  1  0.382  0.382  0.382  1.0
  S  S8  1  0.113  0.887  0.387  1.0
  S  S9  1  0.887  0.387  0.113  1.0
  S  S10  1  0.387  0.113  0.887  1.0
  S  S11  1  0.613  0.613  0.613  1.0
[/CIF]
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