The material structure described by CoNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, corners with two equivalent S(1)CoNi2S tetrahedra, and corners with four equivalent S(2)Co2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 64-66°. 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 Co(1)S6 octahedra, corners with two equivalent S(2)Co2NiS tetrahedra, and corners with four equivalent S(1)CoNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Co(1), two equivalent Ni(1), and one S(1) atom to form distorted SCoNi2S tetrahedra that share  a cornercorner with one Co(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with seven equivalent S(1)CoNi2S tetrahedra, and corners with eight equivalent S(2)Co2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 74-77°. In the second S site, S(2) is bonded to two equivalent Co(1), one Ni(1), and one S(2) atom to form distorted SCo2NiS tetrahedra that share  a cornercorner with one Ni(1)S6 octahedra, corners with two equivalent Co(1)S6 octahedra, corners with seven equivalent S(2)Co2NiS tetrahedra, and corners with eight equivalent S(1)CoNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 76-79°. is represented by the CIF file [CIF]
data_CoNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.559
_cell_length_c   5.585
_cell_angle_alpha   89.641
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.849
_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
  Co  Co0  1  0.000  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.606  0.106  0.114  1.0
  S  S5  1  0.106  0.394  0.886  1.0
  S  S6  1  0.385  0.615  0.394  1.0
  S  S7  1  0.885  0.885  0.606  1.0
  S  S8  1  0.394  0.894  0.886  1.0
  S  S9  1  0.894  0.606  0.114  1.0
  S  S10  1  0.615  0.385  0.606  1.0
  S  S11  1  0.115  0.115  0.394  1.0
[/CIF]
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The material structure described by CoNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, corners with two equivalent S(1)CoNi2S tetrahedra, and corners with four equivalent S(2)Co2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 64-66°. 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 Co(1)S6 octahedra, corners with two equivalent S(2)Co2NiS tetrahedra, and corners with four equivalent S(1)CoNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Co(1), two equivalent Ni(1), and one S(1) atom to form distorted SCoNi2S tetrahedra that share  a cornercorner with one Co(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with seven equivalent S(1)CoNi2S tetrahedra, and corners with eight equivalent S(2)Co2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 74-77°. In the second S site, S(2) is bonded to two equivalent Co(1), one Ni(1), and one S(2) atom to form distorted SCo2NiS tetrahedra that share  a cornercorner with one Ni(1)S6 octahedra, corners with two equivalent Co(1)S6 octahedra, corners with seven equivalent S(2)Co2NiS tetrahedra, and corners with eight equivalent S(1)CoNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 76-79°. is represented by the CIF file [CIF]
data_CoNiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.559
_cell_length_c   5.585
_cell_angle_alpha   89.641
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.849
_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
  Co  Co0  1  0.000  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.606  0.106  0.114  1.0
  S  S5  1  0.106  0.394  0.886  1.0
  S  S6  1  0.385  0.615  0.394  1.0
  S  S7  1  0.885  0.885  0.606  1.0
  S  S8  1  0.394  0.894  0.886  1.0
  S  S9  1  0.894  0.606  0.114  1.0
  S  S10  1  0.615  0.385  0.606  1.0
  S  S11  1  0.115  0.115  0.394  1.0
[/CIF]
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