The structure described by NiSbS is Hausmannite-derived structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Sb(1) and three equivalent S(1) atoms to form NiSb3S3 octahedra that share corners with twelve equivalent Ni(1)Sb3S3 octahedra, corners with three equivalent Sb(1)Ni3S trigonal pyramids, and corners with three equivalent S(1)Ni3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. Sb(1) is bonded to three equivalent Ni(1) and one S(1) atom to form distorted SbNi3S trigonal pyramids that share corners with three equivalent Ni(1)Sb3S3 octahedra, corners with six equivalent Sb(1)Ni3S trigonal pyramids, and corners with nine equivalent S(1)Ni3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. S(1) is bonded to three equivalent Ni(1) and one Sb(1) atom to form distorted SNi3Sb trigonal pyramids that share corners with three equivalent Ni(1)Sb3S3 octahedra, corners with six equivalent S(1)Ni3Sb trigonal pyramids, and corners with nine equivalent Sb(1)Ni3S trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSbS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.929
_cell_length_b   5.929
_cell_length_c   5.929
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   208.391
_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  0.517  0.483  0.983  1.0
  Ni  Ni1  1  0.483  0.983  0.517  1.0
  Ni  Ni2  1  0.017  0.017  0.017  1.0
  Ni  Ni3  1  0.983  0.517  0.483  1.0
  Sb  Sb4  1  0.628  0.872  0.128  1.0
  Sb  Sb5  1  0.128  0.628  0.872  1.0
  Sb  Sb6  1  0.372  0.372  0.372  1.0
  Sb  Sb7  1  0.872  0.128  0.628  1.0
  S  S8  1  0.381  0.119  0.881  1.0
  S  S9  1  0.881  0.381  0.119  1.0
  S  S10  1  0.119  0.881  0.381  1.0
  S  S11  1  0.619  0.619  0.619  1.0
[/CIF]
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The structure described by NiSbS is Hausmannite-derived structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Sb(1) and three equivalent S(1) atoms to form NiSb3S3 octahedra that share corners with twelve equivalent Ni(1)Sb3S3 octahedra, corners with three equivalent Sb(1)Ni3S trigonal pyramids, and corners with three equivalent S(1)Ni3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. Sb(1) is bonded to three equivalent Ni(1) and one S(1) atom to form distorted SbNi3S trigonal pyramids that share corners with three equivalent Ni(1)Sb3S3 octahedra, corners with six equivalent Sb(1)Ni3S trigonal pyramids, and corners with nine equivalent S(1)Ni3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. S(1) is bonded to three equivalent Ni(1) and one Sb(1) atom to form distorted SNi3Sb trigonal pyramids that share corners with three equivalent Ni(1)Sb3S3 octahedra, corners with six equivalent S(1)Ni3Sb trigonal pyramids, and corners with nine equivalent Sb(1)Ni3S trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiSbS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.929
_cell_length_b   5.929
_cell_length_c   5.929
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   208.391
_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  0.517  0.483  0.983  1.0
  Ni  Ni1  1  0.483  0.983  0.517  1.0
  Ni  Ni2  1  0.017  0.017  0.017  1.0
  Ni  Ni3  1  0.983  0.517  0.483  1.0
  Sb  Sb4  1  0.628  0.872  0.128  1.0
  Sb  Sb5  1  0.128  0.628  0.872  1.0
  Sb  Sb6  1  0.372  0.372  0.372  1.0
  Sb  Sb7  1  0.872  0.128  0.628  1.0
  S  S8  1  0.381  0.119  0.881  1.0
  S  S9  1  0.881  0.381  0.119  1.0
  S  S10  1  0.119  0.881  0.381  1.0
  S  S11  1  0.619  0.619  0.619  1.0
[/CIF]
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