The material structure described by ZnS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. Zn(1) is bonded to six equivalent S(1) atoms to form ZnS6 octahedra that share corners with twelve equivalent Zn(1)S6 octahedra and corners with six equivalent S(1)Zn3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. S(1) is bonded to three equivalent Zn(1) and one S(1) atom to form SZn3S tetrahedra that share corners with three equivalent Zn(1)S6 octahedra and corners with fifteen equivalent S(1)Zn3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   5.945
_cell_length_c   5.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.160
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.500  0.500  0.000  1.0
  Zn  Zn1  1  0.500  0.000  0.500  1.0
  Zn  Zn2  1  0.000  0.500  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.100  0.900  0.400  1.0
  S  S5  1  0.900  0.400  0.100  1.0
  S  S6  1  0.400  0.100  0.900  1.0
  S  S7  1  0.600  0.600  0.600  1.0
  S  S8  1  0.900  0.100  0.600  1.0
  S  S9  1  0.100  0.600  0.900  1.0
  S  S10  1  0.600  0.900  0.100  1.0
  S  S11  1  0.400  0.400  0.400  1.0
[/CIF]
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The material structure described by ZnS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. Zn(1) is bonded to six equivalent S(1) atoms to form ZnS6 octahedra that share corners with twelve equivalent Zn(1)S6 octahedra and corners with six equivalent S(1)Zn3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. S(1) is bonded to three equivalent Zn(1) and one S(1) atom to form SZn3S tetrahedra that share corners with three equivalent Zn(1)S6 octahedra and corners with fifteen equivalent S(1)Zn3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.945
_cell_length_b   5.945
_cell_length_c   5.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.160
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.500  0.500  0.000  1.0
  Zn  Zn1  1  0.500  0.000  0.500  1.0
  Zn  Zn2  1  0.000  0.500  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.100  0.900  0.400  1.0
  S  S5  1  0.900  0.400  0.100  1.0
  S  S6  1  0.400  0.100  0.900  1.0
  S  S7  1  0.600  0.600  0.600  1.0
  S  S8  1  0.900  0.100  0.600  1.0
  S  S9  1  0.100  0.600  0.900  1.0
  S  S10  1  0.600  0.900  0.100  1.0
  S  S11  1  0.400  0.400  0.400  1.0
[/CIF]
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