The material described by MgZn2(NiS2)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent Ni(1), two equivalent Ni(2), two equivalent S(1), and two equivalent S(2) atoms to form distorted MgNi4S4 hexagonal bipyramids that share corners with four equivalent Zn(2)S4 tetrahedra, edges with two equivalent Ni(1)MgS5 square pyramids, edges with two equivalent S(1)MgZnNi2 tetrahedra, and edges with two equivalent S(2)MgZnNi2 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Mg(1), one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form distorted NiMgS5 square pyramids that share  a cornercorner with one Ni(1)MgS5 square pyramid, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent S(1)MgZnNi2 tetrahedra, corners with two equivalent S(2)MgZnNi2 tetrahedra,  an edgeedge with one Mg(1)Ni4S4 hexagonal bipyramid, and  an edgeedge with one Ni(1)MgS5 square pyramid. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one Mg(1), one S(1), one S(2), one S(4), and two equivalent S(3) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to two equivalent S(3) and two equivalent S(4) atoms. In the second Zn site, Zn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with four equivalent Mg(1)Ni4S4 hexagonal bipyramids and corners with four equivalent Ni(1)MgS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ni(1), one Ni(2), and one Zn(2) atom to form distorted SMgZnNi2 tetrahedra that share corners with two equivalent Ni(1)MgS5 square pyramids, corners with two equivalent S(1)MgZnNi2 tetrahedra, corners with three equivalent S(2)MgZnNi2 tetrahedra,  an edgeedge with one Mg(1)Ni4S4 hexagonal bipyramid, and  a faceface with one S(2)MgZnNi2 tetrahedra. In the second S site, S(2) is bonded to one Mg(1), one Ni(1), one Ni(2), and one Zn(2) atom to form distorted SMgZnNi2 tetrahedra that share corners with two equivalent Ni(1)MgS5 square pyramids, corners with two equivalent S(2)MgZnNi2 tetrahedra, corners with three equivalent S(1)MgZnNi2 tetrahedra,  an edgeedge with one Mg(1)Ni4S4 hexagonal bipyramid, and  a faceface with one S(1)MgZnNi2 tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one Zn(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ni(2), two equivalent Ni(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_MgZn2(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.019
_cell_length_b   8.018
_cell_length_c   6.630
_cell_angle_alpha   114.129
_cell_angle_beta   114.822
_cell_angle_gamma   108.377
_symmetry_Int_Tables_number   1
_cell_volume   285.651
_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  0.862  0.112  0.750  1.0
  Zn  Zn1  1  0.380  0.630  0.751  1.0
  Zn  Zn2  1  0.622  0.372  0.250  1.0
  Ni  Ni3  1  0.042  0.960  0.495  1.0
  Ni  Ni4  1  0.964  0.546  0.004  1.0
  Ni  Ni5  1  0.452  0.040  0.495  1.0
  Ni  Ni6  1  0.045  0.958  0.005  1.0
  S  S7  1  0.802  0.755  0.527  1.0
  S  S8  1  0.728  0.275  0.973  1.0
  S  S9  1  0.238  0.203  0.970  1.0
  S  S10  1  0.242  0.203  0.471  1.0
  S  S11  1  0.230  0.774  0.475  1.0
  S  S12  1  0.231  0.771  0.029  1.0
  S  S13  1  0.733  0.268  0.530  1.0
  S  S14  1  0.799  0.755  0.025  1.0
[/CIF]
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The material described by MgZn2(NiS2)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent Ni(1), two equivalent Ni(2), two equivalent S(1), and two equivalent S(2) atoms to form distorted MgNi4S4 hexagonal bipyramids that share corners with four equivalent Zn(2)S4 tetrahedra, edges with two equivalent Ni(1)MgS5 square pyramids, edges with two equivalent S(1)MgZnNi2 tetrahedra, and edges with two equivalent S(2)MgZnNi2 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Mg(1), one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form distorted NiMgS5 square pyramids that share  a cornercorner with one Ni(1)MgS5 square pyramid, corners with two equivalent Zn(2)S4 tetrahedra, corners with two equivalent S(1)MgZnNi2 tetrahedra, corners with two equivalent S(2)MgZnNi2 tetrahedra,  an edgeedge with one Mg(1)Ni4S4 hexagonal bipyramid, and  an edgeedge with one Ni(1)MgS5 square pyramid. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one Mg(1), one S(1), one S(2), one S(4), and two equivalent S(3) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to two equivalent S(3) and two equivalent S(4) atoms. In the second Zn site, Zn(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with four equivalent Mg(1)Ni4S4 hexagonal bipyramids and corners with four equivalent Ni(1)MgS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ni(1), one Ni(2), and one Zn(2) atom to form distorted SMgZnNi2 tetrahedra that share corners with two equivalent Ni(1)MgS5 square pyramids, corners with two equivalent S(1)MgZnNi2 tetrahedra, corners with three equivalent S(2)MgZnNi2 tetrahedra,  an edgeedge with one Mg(1)Ni4S4 hexagonal bipyramid, and  a faceface with one S(2)MgZnNi2 tetrahedra. In the second S site, S(2) is bonded to one Mg(1), one Ni(1), one Ni(2), and one Zn(2) atom to form distorted SMgZnNi2 tetrahedra that share corners with two equivalent Ni(1)MgS5 square pyramids, corners with two equivalent S(2)MgZnNi2 tetrahedra, corners with three equivalent S(1)MgZnNi2 tetrahedra,  an edgeedge with one Mg(1)Ni4S4 hexagonal bipyramid, and  a faceface with one S(1)MgZnNi2 tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ni(1), two equivalent Ni(2), and one Zn(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ni(2), two equivalent Ni(1), and one Zn(1) atom. is represented by the CIF file [CIF]
data_MgZn2(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.019
_cell_length_b   8.018
_cell_length_c   6.630
_cell_angle_alpha   114.129
_cell_angle_beta   114.822
_cell_angle_gamma   108.377
_symmetry_Int_Tables_number   1
_cell_volume   285.651
_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  0.862  0.112  0.750  1.0
  Zn  Zn1  1  0.380  0.630  0.751  1.0
  Zn  Zn2  1  0.622  0.372  0.250  1.0
  Ni  Ni3  1  0.042  0.960  0.495  1.0
  Ni  Ni4  1  0.964  0.546  0.004  1.0
  Ni  Ni5  1  0.452  0.040  0.495  1.0
  Ni  Ni6  1  0.045  0.958  0.005  1.0
  S  S7  1  0.802  0.755  0.527  1.0
  S  S8  1  0.728  0.275  0.973  1.0
  S  S9  1  0.238  0.203  0.970  1.0
  S  S10  1  0.242  0.203  0.471  1.0
  S  S11  1  0.230  0.774  0.475  1.0
  S  S12  1  0.231  0.771  0.029  1.0
  S  S13  1  0.733  0.268  0.530  1.0
  S  S14  1  0.799  0.755  0.025  1.0
[/CIF]
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