The compound described by MgNiS2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. Ni(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing NiS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and three equivalent Ni(1) atoms to form edge-sharing SMg3Ni3 octahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_MgNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.267
_cell_length_b   6.266
_cell_length_c   6.267
_cell_angle_alpha   32.439
_cell_angle_beta   32.396
_cell_angle_gamma   32.439
_symmetry_Int_Tables_number   1
_cell_volume   62.901
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.169  0.163  0.169  1.0
  Ni  Ni1  1  0.001  0.001  0.001  1.0
  S  S2  1  0.595  0.594  0.595  1.0
  S  S3  1  0.406  0.404  0.406  1.0
[/CIF]
.
The compound described by MgNiS2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. Ni(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing NiS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and three equivalent Ni(1) atoms to form edge-sharing SMg3Ni3 octahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_MgNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.267
_cell_length_b   6.266
_cell_length_c   6.267
_cell_angle_alpha   32.439
_cell_angle_beta   32.396
_cell_angle_gamma   32.439
_symmetry_Int_Tables_number   1
_cell_volume   62.901
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.169  0.163  0.169  1.0
  Ni  Ni1  1  0.001  0.001  0.001  1.0
  S  S2  1  0.595  0.594  0.595  1.0
  S  S3  1  0.406  0.404  0.406  1.0
[/CIF]
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