The material described by FeNiS2 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to one S(1), one S(2), and two equivalent S(3) atoms. In the second Ni site, Ni(2) is bonded in a distorted square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one Ni(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Fe(1), one Ni(1), and two equivalent Ni(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_FeNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.050
_cell_length_b   8.050
_cell_length_c   8.050
_cell_angle_alpha   120.248
_cell_angle_beta   120.064
_cell_angle_gamma   89.731
_symmetry_Int_Tables_number   1
_cell_volume   368.005
_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
  Fe  Fe0  1  0.257  0.750  0.507  1.0
  Fe  Fe1  1  0.756  0.250  0.507  1.0
  Fe  Fe2  1  0.157  0.155  0.312  1.0
  Fe  Fe3  1  0.157  0.845  0.002  1.0
  Ni  Ni4  1  0.830  0.828  0.002  1.0
  Ni  Ni5  1  0.832  0.829  0.661  1.0
  Ni  Ni6  1  0.832  0.171  0.003  1.0
  Ni  Ni7  1  0.174  0.172  0.002  1.0
  S  S8  1  0.135  0.857  0.278  1.0
  S  S9  1  0.592  0.864  0.728  1.0
  S  S10  1  0.137  0.864  0.723  1.0
  S  S11  1  0.137  0.415  0.273  1.0
  S  S12  1  0.864  0.136  0.728  1.0
  S  S13  1  0.421  0.143  0.278  1.0
  S  S14  1  0.858  0.136  0.273  1.0
  S  S15  1  0.858  0.585  0.723  1.0
[/CIF]
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The material described by FeNiS2 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to one S(1), one S(2), and two equivalent S(3) atoms. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to one S(1), one S(2), and two equivalent S(3) atoms. In the second Ni site, Ni(2) is bonded in a distorted square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one Ni(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Fe(1), one Ni(1), and two equivalent Ni(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_FeNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.050
_cell_length_b   8.050
_cell_length_c   8.050
_cell_angle_alpha   120.248
_cell_angle_beta   120.064
_cell_angle_gamma   89.731
_symmetry_Int_Tables_number   1
_cell_volume   368.005
_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
  Fe  Fe0  1  0.257  0.750  0.507  1.0
  Fe  Fe1  1  0.756  0.250  0.507  1.0
  Fe  Fe2  1  0.157  0.155  0.312  1.0
  Fe  Fe3  1  0.157  0.845  0.002  1.0
  Ni  Ni4  1  0.830  0.828  0.002  1.0
  Ni  Ni5  1  0.832  0.829  0.661  1.0
  Ni  Ni6  1  0.832  0.171  0.003  1.0
  Ni  Ni7  1  0.174  0.172  0.002  1.0
  S  S8  1  0.135  0.857  0.278  1.0
  S  S9  1  0.592  0.864  0.728  1.0
  S  S10  1  0.137  0.864  0.723  1.0
  S  S11  1  0.137  0.415  0.273  1.0
  S  S12  1  0.864  0.136  0.728  1.0
  S  S13  1  0.421  0.143  0.278  1.0
  S  S14  1  0.858  0.136  0.273  1.0
  S  S15  1  0.858  0.585  0.723  1.0
[/CIF]
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