The material structure described by FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Fe(1) is bonded to one S(1) and three equivalent S(3) atoms to form FeS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with six equivalent Zn(1)S4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(3) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with three equivalent S(2)Zn4 tetrahedra, corners with three equivalent S(3)ZnFe3 tetrahedra, and corners with six equivalent S(1)Zn3Fe tetrahedra. In the second S site, S(2) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)Zn3Fe tetrahedra, corners with three equivalent S(3)ZnFe3 tetrahedra, and corners with six equivalent S(2)Zn4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Fe(1) and one Zn(2) atom to form SZnFe3 tetrahedra that share corners with three equivalent S(1)Zn3Fe tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(3)ZnFe3 tetrahedra. is represented by the CIF file [CIF]
data_Zn2FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.829
_cell_length_b   3.829
_cell_length_c   9.453
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   120.048
_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  0.667  0.333  0.334  1.0
  Zn  Zn1  1  0.333  0.667  0.667  1.0
  Fe  Fe2  1  0.000  0.000  0.001  1.0
  S  S3  1  0.000  0.000  0.247  1.0
  S  S4  1  0.667  0.333  0.583  1.0
  S  S5  1  0.333  0.667  0.918  1.0
[/CIF]
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The material structure described by FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Fe(1) is bonded to one S(1) and three equivalent S(3) atoms to form FeS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, and corners with six equivalent Zn(1)S4 tetrahedra. In the second Zn site, Zn(2) is bonded to one S(3) and three equivalent S(2) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra, corners with three equivalent Zn(1)S4 tetrahedra, and corners with six equivalent Zn(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with three equivalent S(2)Zn4 tetrahedra, corners with three equivalent S(3)ZnFe3 tetrahedra, and corners with six equivalent S(1)Zn3Fe tetrahedra. In the second S site, S(2) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with three equivalent S(1)Zn3Fe tetrahedra, corners with three equivalent S(3)ZnFe3 tetrahedra, and corners with six equivalent S(2)Zn4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Fe(1) and one Zn(2) atom to form SZnFe3 tetrahedra that share corners with three equivalent S(1)Zn3Fe tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(3)ZnFe3 tetrahedra. is represented by the CIF file [CIF]
data_Zn2FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.829
_cell_length_b   3.829
_cell_length_c   9.453
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   120.048
_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  0.667  0.333  0.334  1.0
  Zn  Zn1  1  0.333  0.667  0.667  1.0
  Fe  Fe2  1  0.000  0.000  0.001  1.0
  S  S3  1  0.000  0.000  0.247  1.0
  S  S4  1  0.667  0.333  0.583  1.0
  S  S5  1  0.333  0.667  0.918  1.0
[/CIF]
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