The material described by MnZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Mn(1) is bonded to one S(1) and three equivalent S(2) atoms to form MnS4 tetrahedra that share corners with six equivalent Mn(1)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with six equivalent Mn(1)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mn(1) and three equivalent Zn(1) atoms to form SMnZn3 tetrahedra that share corners with six equivalent S(2)Mn3Zn tetrahedra and corners with six equivalent S(1)MnZn3 tetrahedra. In the second S site, S(2) is bonded to three equivalent Mn(1) and one Zn(1) atom to form SMn3Zn tetrahedra that share corners with six equivalent S(2)Mn3Zn tetrahedra and corners with six equivalent S(1)MnZn3 tetrahedra. is represented by the CIF card [CIF]
data_MnZnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.888
_cell_length_b   3.888
_cell_length_c   6.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   83.582
_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  0.667  0.333  0.497  1.0
  Zn  Zn1  1  0.333  0.667  1.000  1.0
  S  S2  1  0.667  0.333  0.118  1.0
  S  S3  1  0.333  0.667  0.634  1.0
[/CIF]
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The material described by MnZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Mn(1) is bonded to one S(1) and three equivalent S(2) atoms to form MnS4 tetrahedra that share corners with six equivalent Mn(1)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with six equivalent Mn(1)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mn(1) and three equivalent Zn(1) atoms to form SMnZn3 tetrahedra that share corners with six equivalent S(2)Mn3Zn tetrahedra and corners with six equivalent S(1)MnZn3 tetrahedra. In the second S site, S(2) is bonded to three equivalent Mn(1) and one Zn(1) atom to form SMn3Zn tetrahedra that share corners with six equivalent S(2)Mn3Zn tetrahedra and corners with six equivalent S(1)MnZn3 tetrahedra. is represented by the CIF card [CIF]
data_MnZnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.888
_cell_length_b   3.888
_cell_length_c   6.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   83.582
_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  0.667  0.333  0.497  1.0
  Zn  Zn1  1  0.333  0.667  1.000  1.0
  S  S2  1  0.667  0.333  0.118  1.0
  S  S3  1  0.333  0.667  0.634  1.0
[/CIF]
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