The compound described by MgZn2(FeS2)4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Zn(1), two equivalent S(1), and four equivalent S(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form edge-sharing FeS6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form edge-sharing FeS6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing FeS6 octahedra. Zn(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Fe(3), two equivalent Fe(2), and one Zn(1) atom to form SMgZnFe3 square pyramids that share corners with two equivalent S(2)MgZnFe3 square pyramids, corners with four equivalent S(1)MgZnFe3 square pyramids, corners with three equivalent S(3)ZnFe3 tetrahedra, edges with six equivalent S(2)MgZnFe3 square pyramids, and  an edgeedge with one S(3)ZnFe3 tetrahedra. In the second S site, S(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Zn(1) atom to form SMgZnFe3 square pyramids that share  a cornercorner with one S(1)MgZnFe3 square pyramid, corners with five equivalent S(2)MgZnFe3 square pyramids, corners with three equivalent S(3)ZnFe3 tetrahedra, edges with three equivalent S(1)MgZnFe3 square pyramids, edges with three equivalent S(2)MgZnFe3 square pyramids, and  an edgeedge with one S(3)ZnFe3 tetrahedra. In the third S site, S(3) is bonded to one Fe(1), two equivalent Fe(2), and one Zn(1) atom to form distorted SZnFe3 tetrahedra that share corners with three equivalent S(1)MgZnFe3 square pyramids, corners with six equivalent S(2)MgZnFe3 square pyramids, corners with three equivalent S(3)ZnFe3 tetrahedra,  an edgeedge with one S(1)MgZnFe3 square pyramid, and edges with two equivalent S(2)MgZnFe3 square pyramids. is represented by the CIF file [CIF]
data_MgZn2(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.101
_cell_length_b   6.755
_cell_length_c   6.747
_cell_angle_alpha   59.851
_cell_angle_beta   61.634
_cell_angle_gamma   61.584
_symmetry_Int_Tables_number   1
_cell_volume   233.997
_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  0.500  0.000  0.000  1.0
  Zn  Zn1  1  0.938  0.854  0.854  1.0
  Zn  Zn2  1  0.062  0.146  0.146  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  1.000  0.500  1.0
  S  S7  1  0.741  0.734  0.735  1.0
  S  S8  1  0.260  0.265  0.710  1.0
  S  S9  1  0.259  0.710  0.265  1.0
  S  S10  1  0.684  0.272  0.273  1.0
  S  S11  1  0.741  0.290  0.735  1.0
  S  S12  1  0.316  0.728  0.727  1.0
  S  S13  1  0.259  0.266  0.265  1.0
  S  S14  1  0.740  0.735  0.290  1.0
[/CIF]
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The compound described by MgZn2(FeS2)4 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Zn(1), two equivalent S(1), and four equivalent S(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form edge-sharing FeS6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form edge-sharing FeS6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form edge-sharing FeS6 octahedra. Zn(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Fe(3), two equivalent Fe(2), and one Zn(1) atom to form SMgZnFe3 square pyramids that share corners with two equivalent S(2)MgZnFe3 square pyramids, corners with four equivalent S(1)MgZnFe3 square pyramids, corners with three equivalent S(3)ZnFe3 tetrahedra, edges with six equivalent S(2)MgZnFe3 square pyramids, and  an edgeedge with one S(3)ZnFe3 tetrahedra. In the second S site, S(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Zn(1) atom to form SMgZnFe3 square pyramids that share  a cornercorner with one S(1)MgZnFe3 square pyramid, corners with five equivalent S(2)MgZnFe3 square pyramids, corners with three equivalent S(3)ZnFe3 tetrahedra, edges with three equivalent S(1)MgZnFe3 square pyramids, edges with three equivalent S(2)MgZnFe3 square pyramids, and  an edgeedge with one S(3)ZnFe3 tetrahedra. In the third S site, S(3) is bonded to one Fe(1), two equivalent Fe(2), and one Zn(1) atom to form distorted SZnFe3 tetrahedra that share corners with three equivalent S(1)MgZnFe3 square pyramids, corners with six equivalent S(2)MgZnFe3 square pyramids, corners with three equivalent S(3)ZnFe3 tetrahedra,  an edgeedge with one S(1)MgZnFe3 square pyramid, and edges with two equivalent S(2)MgZnFe3 square pyramids. is represented by the CIF file [CIF]
data_MgZn2(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.101
_cell_length_b   6.755
_cell_length_c   6.747
_cell_angle_alpha   59.851
_cell_angle_beta   61.634
_cell_angle_gamma   61.584
_symmetry_Int_Tables_number   1
_cell_volume   233.997
_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  0.500  0.000  0.000  1.0
  Zn  Zn1  1  0.938  0.854  0.854  1.0
  Zn  Zn2  1  0.062  0.146  0.146  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  1.000  0.500  1.0
  S  S7  1  0.741  0.734  0.735  1.0
  S  S8  1  0.260  0.265  0.710  1.0
  S  S9  1  0.259  0.710  0.265  1.0
  S  S10  1  0.684  0.272  0.273  1.0
  S  S11  1  0.741  0.290  0.735  1.0
  S  S12  1  0.316  0.728  0.727  1.0
  S  S13  1  0.259  0.266  0.265  1.0
  S  S14  1  0.740  0.735  0.290  1.0
[/CIF]
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