The material structure described by FeZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded to one S(5) and three equivalent S(4) atoms to form FeS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(4)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1) and three equivalent S(5) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra; corners with three equivalent Zn(2,3)S4 tetrahedra; and corners with six equivalent Zn(1)S4 tetrahedra. In the second Zn site, Zn(2,3) is bonded to one S(2) and three equivalent S(1) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(4) is bonded to one S(4) and three equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra; corners with three equivalent Zn(2,3)S4 tetrahedra; and corners with six equivalent Zn(4)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Zn(1) and three equivalent Zn(2,3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(5)Zn3Fe tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(1)Zn4 tetrahedra. In the second S site, S(2) is bonded to four equivalent Zn(2,3) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(3) is bonded to one Zn(2,3) and three equivalent Zn(4) atoms to form SZn4 tetrahedra that share corners with three equivalent S(2)Zn4 tetrahedra, corners with three equivalent S(4)ZnFe3 tetrahedra, and corners with six equivalent S(3)Zn4 tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Fe(1) and one Zn(4) atom to form SZnFe3 tetrahedra that share corners with three equivalent S(5)Zn3Fe tetrahedra, corners with three equivalent S(3)Zn4 tetrahedra, and corners with six equivalent S(4)ZnFe3 tetrahedra. In the fifth S site, S(5) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with three equivalent S(1)Zn4 tetrahedra, corners with three equivalent S(4)ZnFe3 tetrahedra, and corners with six equivalent S(5)Zn3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn4FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.864
_cell_length_b   15.864
_cell_length_c   15.864
_cell_angle_alpha   13.909
_cell_angle_beta   13.909
_cell_angle_gamma   13.909
_symmetry_Int_Tables_number   1
_cell_volume   200.781
_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
  Zn  Zn1  1  0.600  0.600  0.600  1.0
  Zn  Zn2  1  0.200  0.200  0.200  1.0
  Zn  Zn3  1  0.800  0.800  0.800  1.0
  Fe  Fe4  1  0.400  0.400  0.400  1.0
  S  S5  1  0.950  0.950  0.950  1.0
  S  S6  1  0.550  0.550  0.550  1.0
  S  S7  1  0.150  0.150  0.150  1.0
  S  S8  1  0.750  0.750  0.750  1.0
  S  S9  1  0.350  0.350  0.350  1.0
[/CIF]
.
The material structure described by FeZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded to one S(5) and three equivalent S(4) atoms to form FeS4 tetrahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(4)S4 tetrahedra, and corners with six equivalent Fe(1)S4 tetrahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(1) and three equivalent S(5) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra; corners with three equivalent Zn(2,3)S4 tetrahedra; and corners with six equivalent Zn(1)S4 tetrahedra. In the second Zn site, Zn(2,3) is bonded to one S(2) and three equivalent S(1) atoms to form corner-sharing ZnS4 tetrahedra. In the third Zn site, Zn(4) is bonded to one S(4) and three equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with three equivalent Fe(1)S4 tetrahedra; corners with three equivalent Zn(2,3)S4 tetrahedra; and corners with six equivalent Zn(4)S4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded to one Zn(1) and three equivalent Zn(2,3) atoms to form SZn4 tetrahedra that share corners with three equivalent S(5)Zn3Fe tetrahedra, corners with three equivalent S(2)Zn4 tetrahedra, and corners with six equivalent S(1)Zn4 tetrahedra. In the second S site, S(2) is bonded to four equivalent Zn(2,3) atoms to form corner-sharing SZn4 tetrahedra. In the third S site, S(3) is bonded to one Zn(2,3) and three equivalent Zn(4) atoms to form SZn4 tetrahedra that share corners with three equivalent S(2)Zn4 tetrahedra, corners with three equivalent S(4)ZnFe3 tetrahedra, and corners with six equivalent S(3)Zn4 tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Fe(1) and one Zn(4) atom to form SZnFe3 tetrahedra that share corners with three equivalent S(5)Zn3Fe tetrahedra, corners with three equivalent S(3)Zn4 tetrahedra, and corners with six equivalent S(4)ZnFe3 tetrahedra. In the fifth S site, S(5) is bonded to one Fe(1) and three equivalent Zn(1) atoms to form SZn3Fe tetrahedra that share corners with three equivalent S(1)Zn4 tetrahedra, corners with three equivalent S(4)ZnFe3 tetrahedra, and corners with six equivalent S(5)Zn3Fe tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn4FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.864
_cell_length_b   15.864
_cell_length_c   15.864
_cell_angle_alpha   13.909
_cell_angle_beta   13.909
_cell_angle_gamma   13.909
_symmetry_Int_Tables_number   1
_cell_volume   200.781
_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
  Zn  Zn1  1  0.600  0.600  0.600  1.0
  Zn  Zn2  1  0.200  0.200  0.200  1.0
  Zn  Zn3  1  0.800  0.800  0.800  1.0
  Fe  Fe4  1  0.400  0.400  0.400  1.0
  S  S5  1  0.950  0.950  0.950  1.0
  S  S6  1  0.550  0.550  0.550  1.0
  S  S7  1  0.150  0.150  0.150  1.0
  S  S8  1  0.750  0.750  0.750  1.0
  S  S9  1  0.350  0.350  0.350  1.0
[/CIF]
.