The crystal structure described by FeZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(1)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. Zn(1) is bonded to one S(1) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with six equivalent Fe(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 three equivalent Fe(1) and one Zn(1) atom to form SZnFe3 tetrahedra that share corners with six equivalent S(2)Zn3Fe tetrahedra and corners with six equivalent S(1)ZnFe3 tetrahedra. In the second S site, S(2) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with six equivalent S(2)Zn3Fe tetrahedra and corners with six equivalent S(1)ZnFe3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.656
_cell_length_b   6.656
_cell_length_c   6.656
_cell_angle_alpha   33.345
_cell_angle_beta   33.345
_cell_angle_gamma   33.345
_symmetry_Int_Tables_number   1
_cell_volume   79.343
_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
  Zn  Zn0  1  1.000  1.000  1.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.874  0.874  0.874  1.0
  S  S3  1  0.376  0.376  0.376  1.0
[/CIF]
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The crystal structure described by FeZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(1)S4 tetrahedra and corners with six equivalent Zn(1)S4 tetrahedra. Zn(1) is bonded to one S(1) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with six equivalent Fe(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 three equivalent Fe(1) and one Zn(1) atom to form SZnFe3 tetrahedra that share corners with six equivalent S(2)Zn3Fe tetrahedra and corners with six equivalent S(1)ZnFe3 tetrahedra. In the second S site, S(2) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with six equivalent S(2)Zn3Fe tetrahedra and corners with six equivalent S(1)ZnFe3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.656
_cell_length_b   6.656
_cell_length_c   6.656
_cell_angle_alpha   33.345
_cell_angle_beta   33.345
_cell_angle_gamma   33.345
_symmetry_Int_Tables_number   1
_cell_volume   79.343
_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
  Zn  Zn0  1  1.000  1.000  1.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.874  0.874  0.874  1.0
  S  S3  1  0.376  0.376  0.376  1.0
[/CIF]
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