The structure described by MnZn3S4 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Mn(1) is bonded to one S(1) and three equivalent S(3) atoms to form MnS4 tetrahedra that share corners with three equivalent Zn(2)S4 tetrahedra, corners with three equivalent Zn(3)S4 tetrahedra, and corners with six equivalent Mn(1)S4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2) and three equivalent S(4) atoms to form corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(4) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(2)S4 tetrahedra. In the third Zn site, Zn(3) is bonded to one S(3) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(3)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mn(1) and three equivalent Zn(2) atoms to form SMnZn3 tetrahedra that share corners with three equivalent S(3)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(1)MnZn3 tetrahedra. In the second S site, S(2) is bonded to one Zn(1) and three equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(3)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(2)Zn4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Mn(1) and one Zn(3) atom to form SMn3Zn tetrahedra that share corners with three equivalent S(1)MnZn3 tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(3)Mn3Zn tetrahedra. In the fourth S site, S(4) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)MnZn3 tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(4)Zn4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnZn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.881
_cell_length_b   3.881
_cell_length_c   12.733
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   166.055
_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
  Mn  Mn0  1  0.000  0.000  0.248  1.0
  Zn  Zn1  1  0.000  0.000  0.749  1.0
  Zn  Zn2  1  0.333  0.667  0.997  1.0
  Zn  Zn3  1  0.333  0.667  0.502  1.0
  S  S4  1  0.000  0.000  0.059  1.0
  S  S5  1  0.000  0.000  0.564  1.0
  S  S6  1  0.333  0.667  0.317  1.0
  S  S7  1  0.333  0.667  0.811  1.0
[/CIF]
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The structure described by MnZn3S4 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Mn(1) is bonded to one S(1) and three equivalent S(3) atoms to form MnS4 tetrahedra that share corners with three equivalent Zn(2)S4 tetrahedra, corners with three equivalent Zn(3)S4 tetrahedra, and corners with six equivalent Mn(1)S4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2) and three equivalent S(4) atoms to form corner-sharing ZnS4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(4) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(2)S4 tetrahedra. In the third Zn site, Zn(3) is bonded to one S(3) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Mn(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(3)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mn(1) and three equivalent Zn(2) atoms to form SMnZn3 tetrahedra that share corners with three equivalent S(3)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(1)MnZn3 tetrahedra. In the second S site, S(2) is bonded to one Zn(1) and three equivalent Zn(3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(3)Mn3Zn tetrahedra, corners with three equivalent S(4)Zn4 tetrahedra, and corners with six equivalent S(2)Zn4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Mn(1) and one Zn(3) atom to form SMn3Zn tetrahedra that share corners with three equivalent S(1)MnZn3 tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(3)Mn3Zn tetrahedra. In the fourth S site, S(4) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)MnZn3 tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(4)Zn4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnZn3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.881
_cell_length_b   3.881
_cell_length_c   12.733
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   166.055
_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
  Mn  Mn0  1  0.000  0.000  0.248  1.0
  Zn  Zn1  1  0.000  0.000  0.749  1.0
  Zn  Zn2  1  0.333  0.667  0.997  1.0
  Zn  Zn3  1  0.333  0.667  0.502  1.0
  S  S4  1  0.000  0.000  0.059  1.0
  S  S5  1  0.000  0.000  0.564  1.0
  S  S6  1  0.333  0.667  0.317  1.0
  S  S7  1  0.333  0.667  0.811  1.0
[/CIF]
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