The crystal structure described by MgZn3S4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with four equivalent Mg(1)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with four equivalent Mg(1)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. In the third Zn site, Zn(3) is bonded to one S(1), one S(4), and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Zn(3), and two equivalent Zn(2) atoms to form SMgZn3 tetrahedra that share corners with two equivalent S(1)MgZn3 tetrahedra, corners with two equivalent S(4)MgZn3 tetrahedra, corners with four equivalent S(3)Mg2Zn2 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra. In the second S site, S(2) is bonded to one Zn(1), one Zn(2), and two equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with two equivalent S(3)Mg2Zn2 tetrahedra, corners with two equivalent S(2)Zn4 tetrahedra, corners with four equivalent S(1)MgZn3 tetrahedra, and corners with four equivalent S(4)MgZn3 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mg(1), one Zn(1), and one Zn(2) atom to form SMg2Zn2 tetrahedra that share corners with two equivalent S(3)Mg2Zn2 tetrahedra, corners with two equivalent S(2)Zn4 tetrahedra, corners with four equivalent S(1)MgZn3 tetrahedra, and corners with four equivalent S(4)MgZn3 tetrahedra. In the fourth S site, S(4) is bonded to one Mg(1), one Zn(3), and two equivalent Zn(1) atoms to form SMgZn3 tetrahedra that share corners with two equivalent S(1)MgZn3 tetrahedra, corners with two equivalent S(4)MgZn3 tetrahedra, corners with four equivalent S(3)Mg2Zn2 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra. is represented by the CIF file [CIF]
data_MgZn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.854
_cell_length_b   6.312
_cell_length_c   6.693
_cell_angle_alpha   89.955
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.849
_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  0.333  1.0
  Zn  Zn1  1  0.500  0.500  0.833  1.0
  Zn  Zn2  1  0.500  0.999  0.163  1.0
  Zn  Zn3  1  0.000  0.999  0.670  1.0
  S  S4  1  0.000  0.113  0.335  1.0
  S  S5  1  0.500  0.127  0.833  1.0
  S  S6  1  0.500  0.630  0.157  1.0
  S  S7  1  0.000  0.628  0.676  1.0
[/CIF]
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The crystal structure described by MgZn3S4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one S(1), one S(4), and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with four equivalent Mg(1)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with two equivalent Zn(1)S4 tetrahedra, corners with two equivalent Zn(2)S4 tetrahedra, corners with four equivalent Mg(1)S4 tetrahedra, and corners with four equivalent Zn(3)S4 tetrahedra. In the third Zn site, Zn(3) is bonded to one S(1), one S(4), and two equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra, corners with two equivalent Zn(3)S4 tetrahedra, corners with four equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Zn(2)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Zn(3), and two equivalent Zn(2) atoms to form SMgZn3 tetrahedra that share corners with two equivalent S(1)MgZn3 tetrahedra, corners with two equivalent S(4)MgZn3 tetrahedra, corners with four equivalent S(3)Mg2Zn2 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra. In the second S site, S(2) is bonded to one Zn(1), one Zn(2), and two equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with two equivalent S(3)Mg2Zn2 tetrahedra, corners with two equivalent S(2)Zn4 tetrahedra, corners with four equivalent S(1)MgZn3 tetrahedra, and corners with four equivalent S(4)MgZn3 tetrahedra. In the third S site, S(3) is bonded to two equivalent Mg(1), one Zn(1), and one Zn(2) atom to form SMg2Zn2 tetrahedra that share corners with two equivalent S(3)Mg2Zn2 tetrahedra, corners with two equivalent S(2)Zn4 tetrahedra, corners with four equivalent S(1)MgZn3 tetrahedra, and corners with four equivalent S(4)MgZn3 tetrahedra. In the fourth S site, S(4) is bonded to one Mg(1), one Zn(3), and two equivalent Zn(1) atoms to form SMgZn3 tetrahedra that share corners with two equivalent S(1)MgZn3 tetrahedra, corners with two equivalent S(4)MgZn3 tetrahedra, corners with four equivalent S(3)Mg2Zn2 tetrahedra, and corners with four equivalent S(2)Zn4 tetrahedra. is represented by the CIF file [CIF]
data_MgZn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.854
_cell_length_b   6.312
_cell_length_c   6.693
_cell_angle_alpha   89.955
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.849
_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  0.333  1.0
  Zn  Zn1  1  0.500  0.500  0.833  1.0
  Zn  Zn2  1  0.500  0.999  0.163  1.0
  Zn  Zn3  1  0.000  0.999  0.670  1.0
  S  S4  1  0.000  0.113  0.335  1.0
  S  S5  1  0.500  0.127  0.833  1.0
  S  S6  1  0.500  0.630  0.157  1.0
  S  S7  1  0.000  0.628  0.676  1.0
[/CIF]
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