The material described by Zn(FeS2)4 crystallizes in the trigonal R-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Fe(2)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra and edges with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. Zn(1) is bonded to six equivalent S(1) atoms to form distorted ZnS6 octahedra that share corners with six equivalent Fe(2)S6 octahedra and edges with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Zn(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.285
_cell_length_b   7.285
_cell_length_c   7.285
_cell_angle_alpha   53.695
_cell_angle_beta   53.695
_cell_angle_gamma   53.695
_symmetry_Int_Tables_number   1
_cell_volume   233.038
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.272  0.757  0.757  1.0
  S  S6  1  0.243  0.243  0.728  1.0
  S  S7  1  0.728  0.243  0.243  1.0
  S  S8  1  0.243  0.728  0.243  1.0
  S  S9  1  0.263  0.263  0.263  1.0
  S  S10  1  0.737  0.737  0.737  1.0
  S  S11  1  0.757  0.272  0.757  1.0
  S  S12  1  0.757  0.757  0.272  1.0
[/CIF]
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The material described by Zn(FeS2)4 crystallizes in the trigonal R-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Fe(2)S6 octahedra, edges with two equivalent Zn(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Zn(1)S6 octahedra and edges with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. Zn(1) is bonded to six equivalent S(1) atoms to form distorted ZnS6 octahedra that share corners with six equivalent Fe(2)S6 octahedra and edges with six equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Zn(FeS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.285
_cell_length_b   7.285
_cell_length_c   7.285
_cell_angle_alpha   53.695
_cell_angle_beta   53.695
_cell_angle_gamma   53.695
_symmetry_Int_Tables_number   1
_cell_volume   233.038
_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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.272  0.757  0.757  1.0
  S  S6  1  0.243  0.243  0.728  1.0
  S  S7  1  0.728  0.243  0.243  1.0
  S  S8  1  0.243  0.728  0.243  1.0
  S  S9  1  0.263  0.263  0.263  1.0
  S  S10  1  0.737  0.737  0.737  1.0
  S  S11  1  0.757  0.272  0.757  1.0
  S  S12  1  0.757  0.757  0.272  1.0
[/CIF]
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