The material described by Mg(NiS2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a body-centered cubic geometry to one Ni(2), one Ni(3), two equivalent Ni(1), one S(5), one S(6), and two equivalent S(4) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to one Mg(1), one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ni(2) and two equivalent Ni(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ni(3) and two equivalent Ni(1) atoms. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Mg(1), one Ni(1), one Ni(2), and one Ni(3) atom. In the fifth S site, S(5) is bonded in a distorted single-bond geometry to one Mg(1), one Ni(3), and two equivalent Ni(1) atoms. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Mg(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Mg(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   7.085
_cell_length_c   7.088
_cell_angle_alpha   60.287
_cell_angle_beta   59.960
_cell_angle_gamma   59.959
_symmetry_Int_Tables_number   1
_cell_volume   252.164
_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  0.377  0.374  0.373  1.0
  Ni  Ni1  1  0.513  0.513  0.513  1.0
  Ni  Ni2  1  0.962  0.512  0.513  1.0
  Ni  Ni3  1  0.514  0.514  0.959  1.0
  Ni  Ni4  1  0.513  0.960  0.514  1.0
  S  S5  1  0.303  0.732  0.733  1.0
  S  S6  1  0.732  0.733  0.732  1.0
  S  S7  1  0.733  0.304  0.730  1.0
  S  S8  1  0.733  0.730  0.304  1.0
  S  S9  1  0.246  0.245  0.247  1.0
  S  S10  1  0.763  0.246  0.245  1.0
  S  S11  1  0.246  0.248  0.759  1.0
  S  S12  1  0.246  0.760  0.248  1.0
[/CIF]
.
The material described by Mg(NiS2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a body-centered cubic geometry to one Ni(2), one Ni(3), two equivalent Ni(1), one S(5), one S(6), and two equivalent S(4) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to one Mg(1), one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ni(2) and two equivalent Ni(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ni(3) and two equivalent Ni(1) atoms. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Mg(1), one Ni(1), one Ni(2), and one Ni(3) atom. In the fifth S site, S(5) is bonded in a distorted single-bond geometry to one Mg(1), one Ni(3), and two equivalent Ni(1) atoms. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Mg(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Mg(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   7.085
_cell_length_c   7.088
_cell_angle_alpha   60.287
_cell_angle_beta   59.960
_cell_angle_gamma   59.959
_symmetry_Int_Tables_number   1
_cell_volume   252.164
_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  0.377  0.374  0.373  1.0
  Ni  Ni1  1  0.513  0.513  0.513  1.0
  Ni  Ni2  1  0.962  0.512  0.513  1.0
  Ni  Ni3  1  0.514  0.514  0.959  1.0
  Ni  Ni4  1  0.513  0.960  0.514  1.0
  S  S5  1  0.303  0.732  0.733  1.0
  S  S6  1  0.732  0.733  0.732  1.0
  S  S7  1  0.733  0.304  0.730  1.0
  S  S8  1  0.733  0.730  0.304  1.0
  S  S9  1  0.246  0.245  0.247  1.0
  S  S10  1  0.763  0.246  0.245  1.0
  S  S11  1  0.246  0.248  0.759  1.0
  S  S12  1  0.246  0.760  0.248  1.0
[/CIF]
.