The material structure described by FeNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with four equivalent Fe(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, corners with two equivalent S(1)FeNi2S tetrahedra, and corners with four equivalent S(2)Fe2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 62-66°. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with four equivalent Ni(1)S6 octahedra, corners with eight equivalent Fe(1)S6 octahedra, corners with two equivalent S(2)Fe2NiS tetrahedra, and corners with four equivalent S(1)FeNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 64-67°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), two equivalent Ni(1), and one S(1) atom to form distorted SFeNi2S tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with seven equivalent S(1)FeNi2S tetrahedra, and corners with eight equivalent S(2)Fe2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 74-79°. In the second S site, S(2) is bonded to two equivalent Fe(1), one Ni(1), and one S(2) atom to form distorted SFe2NiS tetrahedra that share  a cornercorner with one Ni(1)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, corners with seven equivalent S(2)Fe2NiS tetrahedra, and corners with eight equivalent S(1)FeNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 76-81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.537
_cell_length_b   5.477
_cell_length_c   5.524
_cell_angle_alpha   89.625
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.521
_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
  Fe  Fe0  1  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.893  0.881  0.605  1.0
  S  S5  1  0.393  0.119  0.895  1.0
  S  S6  1  0.119  0.606  0.119  1.0
  S  S7  1  0.619  0.394  0.381  1.0
  S  S8  1  0.107  0.119  0.395  1.0
  S  S9  1  0.607  0.881  0.105  1.0
  S  S10  1  0.881  0.394  0.881  1.0
  S  S11  1  0.381  0.606  0.619  1.0
[/CIF]
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The material structure described by FeNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with four equivalent Fe(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, corners with two equivalent S(1)FeNi2S tetrahedra, and corners with four equivalent S(2)Fe2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 62-66°. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with four equivalent Ni(1)S6 octahedra, corners with eight equivalent Fe(1)S6 octahedra, corners with two equivalent S(2)Fe2NiS tetrahedra, and corners with four equivalent S(1)FeNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 64-67°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), two equivalent Ni(1), and one S(1) atom to form distorted SFeNi2S tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with seven equivalent S(1)FeNi2S tetrahedra, and corners with eight equivalent S(2)Fe2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 74-79°. In the second S site, S(2) is bonded to two equivalent Fe(1), one Ni(1), and one S(2) atom to form distorted SFe2NiS tetrahedra that share  a cornercorner with one Ni(1)S6 octahedra, corners with two equivalent Fe(1)S6 octahedra, corners with seven equivalent S(2)Fe2NiS tetrahedra, and corners with eight equivalent S(1)FeNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 76-81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.537
_cell_length_b   5.477
_cell_length_c   5.524
_cell_angle_alpha   89.625
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   167.521
_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
  Fe  Fe0  1  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.893  0.881  0.605  1.0
  S  S5  1  0.393  0.119  0.895  1.0
  S  S6  1  0.119  0.606  0.119  1.0
  S  S7  1  0.619  0.394  0.381  1.0
  S  S8  1  0.107  0.119  0.395  1.0
  S  S9  1  0.607  0.881  0.105  1.0
  S  S10  1  0.881  0.394  0.881  1.0
  S  S11  1  0.381  0.606  0.619  1.0
[/CIF]
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