The material structure described by FeZn2S3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra and corners with ten 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 five equivalent Fe(1)S4 tetrahedra and corners with seven equivalent Zn(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(2) is bonded to two equivalent Fe(1) and two equivalent Zn(1) atoms to form SZn2Fe2 tetrahedra that share corners with two equivalent S(2)Zn2Fe2 tetrahedra and corners with ten equivalent S(1)Zn3Fe tetrahedra. In the second S site, S(1) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with five equivalent S(2)Zn2Fe2 tetrahedra and corners with seven equivalent S(1)Zn3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn2FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.650
_cell_length_b   6.650
_cell_length_c   6.650
_cell_angle_alpha   146.456
_cell_angle_beta   131.807
_cell_angle_gamma   59.995
_symmetry_Int_Tables_number   1
_cell_volume   120.038
_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  0.333  0.333  1.000  1.0
  Zn  Zn1  1  0.666  0.667  1.000  1.0
  Fe  Fe2  1  0.999  0.000  0.999  1.0
  S  S3  1  0.587  0.835  0.753  1.0
  S  S4  1  0.918  0.165  0.753  1.0
  S  S5  1  0.247  0.500  0.747  1.0
[/CIF]
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The material structure described by FeZn2S3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with two equivalent Fe(1)S4 tetrahedra and corners with ten 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 five equivalent Fe(1)S4 tetrahedra and corners with seven equivalent Zn(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(2) is bonded to two equivalent Fe(1) and two equivalent Zn(1) atoms to form SZn2Fe2 tetrahedra that share corners with two equivalent S(2)Zn2Fe2 tetrahedra and corners with ten equivalent S(1)Zn3Fe tetrahedra. In the second S site, S(1) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with five equivalent S(2)Zn2Fe2 tetrahedra and corners with seven equivalent S(1)Zn3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn2FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.650
_cell_length_b   6.650
_cell_length_c   6.650
_cell_angle_alpha   146.456
_cell_angle_beta   131.807
_cell_angle_gamma   59.995
_symmetry_Int_Tables_number   1
_cell_volume   120.038
_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  0.333  0.333  1.000  1.0
  Zn  Zn1  1  0.666  0.667  1.000  1.0
  Fe  Fe2  1  0.999  0.000  0.999  1.0
  S  S3  1  0.587  0.835  0.753  1.0
  S  S4  1  0.918  0.165  0.753  1.0
  S  S5  1  0.247  0.500  0.747  1.0
[/CIF]
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