The material structure described by MgZn2(NiS2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to one Ni(2), one Ni(3), one S(1), one S(6), and two equivalent S(5) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form NiS6 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and edges with two equivalent Ni(1)S6 octahedra. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one Mg(1), one S(4), two equivalent S(2), and two equivalent S(5) atoms. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to one Mg(1), one S(3), two equivalent S(2), and two equivalent S(5) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(3), one S(4), and two equivalent S(5) atoms to form ZnS4 tetrahedra that share corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Zn site, Zn(2) is bonded to one S(1), one S(6), and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ni(1), and one Zn(2) atom to form distorted SMgZnNi2 tetrahedra that share corners with four equivalent S(5)MgZnNi3 square pyramids, corners with four equivalent S(2)ZnNi3 tetrahedra, and edges with two equivalent S(6)MgZnNi2 tetrahedra. In the second S site, S(2) is bonded to one Ni(1), one Ni(2), one Ni(3), and one Zn(2) atom to form SZnNi3 tetrahedra that share corners with five equivalent S(5)MgZnNi3 square pyramids,  a cornercorner with one S(2)ZnNi3 tetrahedra, corners with two equivalent S(1)MgZnNi2 tetrahedra, corners with two equivalent S(6)MgZnNi2 tetrahedra, and  an edgeedge with one S(2)ZnNi3 tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ni(3), two equivalent Ni(1), 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. In the fifth S site, S(5) is bonded to one Mg(1), one Ni(1), one Ni(2), one Ni(3), and one Zn(1) atom to form distorted SMgZnNi3 square pyramids that share  a cornercorner with one S(5)MgZnNi3 square pyramid, corners with two equivalent S(1)MgZnNi2 tetrahedra, corners with two equivalent S(6)MgZnNi2 tetrahedra, corners with five equivalent S(2)ZnNi3 tetrahedra, and  a faceface with one S(5)MgZnNi3 square pyramid. In the sixth S site, S(6) is bonded to one Mg(1), two equivalent Ni(1), and one Zn(2) atom to form distorted SMgZnNi2 tetrahedra that share corners with four equivalent S(5)MgZnNi3 square pyramids, corners with four equivalent S(2)ZnNi3 tetrahedra, and edges with two equivalent S(1)MgZnNi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZn2(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.817
_cell_length_b   6.624
_cell_length_c   7.359
_cell_angle_alpha   116.663
_cell_angle_beta   117.589
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.964
_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  0.867  0.617  0.733  1.0
  Zn  Zn1  1  0.409  0.658  0.817  1.0
  Zn  Zn2  1  0.589  0.341  0.179  1.0
  Ni  Ni3  1  0.012  0.012  0.522  1.0
  Ni  Ni4  1  0.038  0.527  0.076  1.0
  Ni  Ni5  1  0.511  0.012  0.522  1.0
  Ni  Ni6  1  0.039  0.049  0.079  1.0
  S  S7  1  0.732  0.755  0.463  1.0
  S  S8  1  0.776  0.231  0.963  1.0
  S  S9  1  0.187  0.231  0.963  1.0
  S  S10  1  0.266  0.246  0.532  1.0
  S  S11  1  0.267  0.787  0.533  1.0
  S  S12  1  0.266  0.792  0.087  1.0
  S  S13  1  0.731  0.210  0.462  1.0
  S  S14  1  0.821  0.792  0.087  1.0
[/CIF]
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The material structure described by MgZn2(NiS2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to one Ni(2), one Ni(3), one S(1), one S(6), and two equivalent S(5) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form NiS6 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and edges with two equivalent Ni(1)S6 octahedra. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one Mg(1), one S(4), two equivalent S(2), and two equivalent S(5) atoms. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to one Mg(1), one S(3), two equivalent S(2), and two equivalent S(5) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(3), one S(4), and two equivalent S(5) atoms to form ZnS4 tetrahedra that share corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Zn site, Zn(2) is bonded to one S(1), one S(6), and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-66°. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ni(1), and one Zn(2) atom to form distorted SMgZnNi2 tetrahedra that share corners with four equivalent S(5)MgZnNi3 square pyramids, corners with four equivalent S(2)ZnNi3 tetrahedra, and edges with two equivalent S(6)MgZnNi2 tetrahedra. In the second S site, S(2) is bonded to one Ni(1), one Ni(2), one Ni(3), and one Zn(2) atom to form SZnNi3 tetrahedra that share corners with five equivalent S(5)MgZnNi3 square pyramids,  a cornercorner with one S(2)ZnNi3 tetrahedra, corners with two equivalent S(1)MgZnNi2 tetrahedra, corners with two equivalent S(6)MgZnNi2 tetrahedra, and  an edgeedge with one S(2)ZnNi3 tetrahedra. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Ni(3), two equivalent Ni(1), 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. In the fifth S site, S(5) is bonded to one Mg(1), one Ni(1), one Ni(2), one Ni(3), and one Zn(1) atom to form distorted SMgZnNi3 square pyramids that share  a cornercorner with one S(5)MgZnNi3 square pyramid, corners with two equivalent S(1)MgZnNi2 tetrahedra, corners with two equivalent S(6)MgZnNi2 tetrahedra, corners with five equivalent S(2)ZnNi3 tetrahedra, and  a faceface with one S(5)MgZnNi3 square pyramid. In the sixth S site, S(6) is bonded to one Mg(1), two equivalent Ni(1), and one Zn(2) atom to form distorted SMgZnNi2 tetrahedra that share corners with four equivalent S(5)MgZnNi3 square pyramids, corners with four equivalent S(2)ZnNi3 tetrahedra, and edges with two equivalent S(1)MgZnNi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZn2(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.817
_cell_length_b   6.624
_cell_length_c   7.359
_cell_angle_alpha   116.663
_cell_angle_beta   117.589
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.964
_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  0.867  0.617  0.733  1.0
  Zn  Zn1  1  0.409  0.658  0.817  1.0
  Zn  Zn2  1  0.589  0.341  0.179  1.0
  Ni  Ni3  1  0.012  0.012  0.522  1.0
  Ni  Ni4  1  0.038  0.527  0.076  1.0
  Ni  Ni5  1  0.511  0.012  0.522  1.0
  Ni  Ni6  1  0.039  0.049  0.079  1.0
  S  S7  1  0.732  0.755  0.463  1.0
  S  S8  1  0.776  0.231  0.963  1.0
  S  S9  1  0.187  0.231  0.963  1.0
  S  S10  1  0.266  0.246  0.532  1.0
  S  S11  1  0.267  0.787  0.533  1.0
  S  S12  1  0.266  0.792  0.087  1.0
  S  S13  1  0.731  0.210  0.462  1.0
  S  S14  1  0.821  0.792  0.087  1.0
[/CIF]
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