The material described by NiAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form NiAs3S3 octahedra that share corners with twelve equivalent Ni(1)As3S3 octahedra, corners with three equivalent As(1)Ni3S tetrahedra, and corners with three equivalent S(1)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. As(1) is bonded to three equivalent Ni(1) and one S(1) atom to form AsNi3S tetrahedra that share corners with three equivalent Ni(1)As3S3 octahedra, corners with six equivalent As(1)Ni3S tetrahedra, and corners with nine equivalent S(1)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. S(1) is bonded to three equivalent Ni(1) and one As(1) atom to form SNi3As tetrahedra that share corners with three equivalent Ni(1)As3S3 octahedra, corners with six equivalent S(1)Ni3As tetrahedra, and corners with nine equivalent As(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.674
_cell_length_b   5.674
_cell_length_c   5.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.697
_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  0.495  0.505  0.005  1.0
  Ni  Ni1  1  0.505  0.005  0.495  1.0
  Ni  Ni2  1  0.995  0.995  0.995  1.0
  Ni  Ni3  1  0.005  0.495  0.505  1.0
  As  As4  1  0.381  0.119  0.881  1.0
  As  As5  1  0.881  0.381  0.119  1.0
  As  As6  1  0.619  0.619  0.619  1.0
  As  As7  1  0.119  0.881  0.381  1.0
  S  S8  1  0.615  0.885  0.115  1.0
  S  S9  1  0.115  0.615  0.885  1.0
  S  S10  1  0.885  0.115  0.615  1.0
  S  S11  1  0.385  0.385  0.385  1.0
[/CIF]
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The material described by NiAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form NiAs3S3 octahedra that share corners with twelve equivalent Ni(1)As3S3 octahedra, corners with three equivalent As(1)Ni3S tetrahedra, and corners with three equivalent S(1)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. As(1) is bonded to three equivalent Ni(1) and one S(1) atom to form AsNi3S tetrahedra that share corners with three equivalent Ni(1)As3S3 octahedra, corners with six equivalent As(1)Ni3S tetrahedra, and corners with nine equivalent S(1)Ni3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. S(1) is bonded to three equivalent Ni(1) and one As(1) atom to form SNi3As tetrahedra that share corners with three equivalent Ni(1)As3S3 octahedra, corners with six equivalent S(1)Ni3As tetrahedra, and corners with nine equivalent As(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.674
_cell_length_b   5.674
_cell_length_c   5.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.697
_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  0.495  0.505  0.005  1.0
  Ni  Ni1  1  0.505  0.005  0.495  1.0
  Ni  Ni2  1  0.995  0.995  0.995  1.0
  Ni  Ni3  1  0.005  0.495  0.505  1.0
  As  As4  1  0.381  0.119  0.881  1.0
  As  As5  1  0.881  0.381  0.119  1.0
  As  As6  1  0.619  0.619  0.619  1.0
  As  As7  1  0.119  0.881  0.381  1.0
  S  S8  1  0.615  0.885  0.115  1.0
  S  S9  1  0.115  0.615  0.885  1.0
  S  S10  1  0.885  0.115  0.615  1.0
  S  S11  1  0.385  0.385  0.385  1.0
[/CIF]
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