The crystal structure described by MgZn2(NiS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to two equivalent Zn(1) and six equivalent S(1) atoms to form distorted MgZn2S6 octahedra that share corners with six equivalent Ni(2)S6 octahedra, corners with six equivalent S(1)MgZnNi3 square pyramids, corners with two equivalent S(2)ZnNi3 tetrahedra, and edges with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share edges with two equivalent Mg(1)Zn2S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)Zn2S6 octahedra and edges with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. Zn(1) is bonded in a 4-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form SMgZnNi3 square pyramids that share  a cornercorner with one Mg(1)Zn2S6 octahedra, corners with six equivalent S(1)MgZnNi3 square pyramids, corners with three equivalent S(2)ZnNi3 tetrahedra, edges with six equivalent S(1)MgZnNi3 square pyramids, and  an edgeedge with one S(2)ZnNi3 tetrahedra. The corner-sharing octahedral tilt angles are 120°. In the second S site, S(2) is bonded to three equivalent Ni(1) and one Zn(1) atom to form SZnNi3 tetrahedra that share  a cornercorner with one Mg(1)Zn2S6 octahedra, corners with nine equivalent S(1)MgZnNi3 square pyramids, corners with three equivalent S(2)ZnNi3 tetrahedra, and edges with three equivalent S(1)MgZnNi3 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_MgZn2(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.174
_cell_length_b   6.868
_cell_length_c   6.872
_cell_angle_alpha   120.014
_cell_angle_beta   118.598
_cell_angle_gamma   89.944
_symmetry_Int_Tables_number   1
_cell_volume   244.436
_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  0.000  0.500  0.500  1.0
  Zn  Zn1  1  0.446  0.649  0.798  1.0
  Zn  Zn2  1  0.554  0.351  0.202  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  S  S7  1  0.759  0.776  0.517  1.0
  S  S8  1  0.759  0.241  0.982  1.0
  S  S9  1  0.176  0.225  0.950  1.0
  S  S10  1  0.241  0.224  0.483  1.0
  S  S11  1  0.241  0.759  0.482  1.0
  S  S12  1  0.241  0.759  0.018  1.0
  S  S13  1  0.759  0.241  0.518  1.0
  S  S14  1  0.824  0.775  0.050  1.0
[/CIF]
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The crystal structure described by MgZn2(NiS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to two equivalent Zn(1) and six equivalent S(1) atoms to form distorted MgZn2S6 octahedra that share corners with six equivalent Ni(2)S6 octahedra, corners with six equivalent S(1)MgZnNi3 square pyramids, corners with two equivalent S(2)ZnNi3 tetrahedra, and edges with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share edges with two equivalent Mg(1)Zn2S6 octahedra, edges with two equivalent Ni(2)S6 octahedra, and edges with four equivalent Ni(1)S6 octahedra. In the second Ni site, Ni(2) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Mg(1)Zn2S6 octahedra and edges with six equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. Zn(1) is bonded in a 4-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form SMgZnNi3 square pyramids that share  a cornercorner with one Mg(1)Zn2S6 octahedra, corners with six equivalent S(1)MgZnNi3 square pyramids, corners with three equivalent S(2)ZnNi3 tetrahedra, edges with six equivalent S(1)MgZnNi3 square pyramids, and  an edgeedge with one S(2)ZnNi3 tetrahedra. The corner-sharing octahedral tilt angles are 120°. In the second S site, S(2) is bonded to three equivalent Ni(1) and one Zn(1) atom to form SZnNi3 tetrahedra that share  a cornercorner with one Mg(1)Zn2S6 octahedra, corners with nine equivalent S(1)MgZnNi3 square pyramids, corners with three equivalent S(2)ZnNi3 tetrahedra, and edges with three equivalent S(1)MgZnNi3 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_MgZn2(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.174
_cell_length_b   6.868
_cell_length_c   6.872
_cell_angle_alpha   120.014
_cell_angle_beta   118.598
_cell_angle_gamma   89.944
_symmetry_Int_Tables_number   1
_cell_volume   244.436
_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  0.000  0.500  0.500  1.0
  Zn  Zn1  1  0.446  0.649  0.798  1.0
  Zn  Zn2  1  0.554  0.351  0.202  1.0
  Ni  Ni3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  S  S7  1  0.759  0.776  0.517  1.0
  S  S8  1  0.759  0.241  0.982  1.0
  S  S9  1  0.176  0.225  0.950  1.0
  S  S10  1  0.241  0.224  0.483  1.0
  S  S11  1  0.241  0.759  0.482  1.0
  S  S12  1  0.241  0.759  0.018  1.0
  S  S13  1  0.759  0.241  0.518  1.0
  S  S14  1  0.824  0.775  0.050  1.0
[/CIF]
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