The crystal structure described by MgZn3S4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with four equivalent Zn(2)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ZnS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, corners with three equivalent Zn(2)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, edges with three equivalent Zn(2)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Zn site, Zn(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZnS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Zn(2)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Zn(2), and three equivalent Zn(1) atoms to form SMgZn5 octahedra that share corners with three equivalent S(2)Mg2Zn4 octahedra, corners with three equivalent S(1)MgZn5 octahedra, edges with five equivalent S(1)MgZn5 octahedra, and edges with seven equivalent S(2)Mg2Zn4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to two equivalent Mg(1), one Zn(2), and three equivalent Zn(1) atoms to form SMg2Zn4 octahedra that share corners with three equivalent S(2)Mg2Zn4 octahedra, corners with three equivalent S(1)MgZn5 octahedra, edges with five equivalent S(2)Mg2Zn4 octahedra, and edges with seven equivalent S(1)MgZn5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_MgZn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.284
_cell_length_b   6.284
_cell_length_c   6.287
_cell_angle_alpha   80.442
_cell_angle_beta   80.442
_cell_angle_gamma   33.614
_symmetry_Int_Tables_number   1
_cell_volume   135.349
_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  0.000  0.000  1.0
  Zn  Zn1  1  0.249  0.249  0.251  1.0
  Zn  Zn2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.751  0.751  0.749  1.0
  S  S4  1  0.874  0.874  0.380  1.0
  S  S5  1  0.126  0.126  0.620  1.0
  S  S6  1  0.372  0.372  0.872  1.0
  S  S7  1  0.628  0.628  0.128  1.0
[/CIF]
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The crystal structure described by MgZn3S4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with four equivalent Zn(2)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form ZnS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, corners with three equivalent Zn(2)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, edges with three equivalent Zn(2)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Zn site, Zn(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZnS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra, edges with two equivalent Zn(2)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, and edges with six equivalent Zn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Zn(2), and three equivalent Zn(1) atoms to form SMgZn5 octahedra that share corners with three equivalent S(2)Mg2Zn4 octahedra, corners with three equivalent S(1)MgZn5 octahedra, edges with five equivalent S(1)MgZn5 octahedra, and edges with seven equivalent S(2)Mg2Zn4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second S site, S(2) is bonded to two equivalent Mg(1), one Zn(2), and three equivalent Zn(1) atoms to form SMg2Zn4 octahedra that share corners with three equivalent S(2)Mg2Zn4 octahedra, corners with three equivalent S(1)MgZn5 octahedra, edges with five equivalent S(2)Mg2Zn4 octahedra, and edges with seven equivalent S(1)MgZn5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_MgZn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.284
_cell_length_b   6.284
_cell_length_c   6.287
_cell_angle_alpha   80.442
_cell_angle_beta   80.442
_cell_angle_gamma   33.614
_symmetry_Int_Tables_number   1
_cell_volume   135.349
_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  0.000  0.000  1.0
  Zn  Zn1  1  0.249  0.249  0.251  1.0
  Zn  Zn2  1  0.500  0.500  0.500  1.0
  Zn  Zn3  1  0.751  0.751  0.749  1.0
  S  S4  1  0.874  0.874  0.380  1.0
  S  S5  1  0.126  0.126  0.620  1.0
  S  S6  1  0.372  0.372  0.872  1.0
  S  S7  1  0.628  0.628  0.128  1.0
[/CIF]
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