The structure described by Al(FeS2)2 crystallizes in the orthorhombic Imma 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(1)S6 octahedra, edges with four equivalent Fe(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Al(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Al(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form AlS6 octahedra that share corners with six equivalent Fe(2)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. 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 Al(1) atom. In the second S site, S(2) is bonded to one Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing SAl2Fe3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.878
_cell_length_b   6.878
_cell_length_c   6.878
_cell_angle_alpha   119.334
_cell_angle_beta   118.681
_cell_angle_gamma   91.728
_symmetry_Int_Tables_number   1
_cell_volume   233.441
_cell_formula_units_Z   2
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
  Al  Al0  1  0.500  0.000  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.285  0.752  0.532  1.0
  S  S7  1  0.260  0.767  0.007  1.0
  S  S8  1  0.720  0.752  0.968  1.0
  S  S9  1  0.740  0.747  0.507  1.0
  S  S10  1  0.280  0.248  0.032  1.0
  S  S11  1  0.740  0.233  0.993  1.0
  S  S12  1  0.260  0.253  0.493  1.0
  S  S13  1  0.715  0.248  0.468  1.0
[/CIF]
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The structure described by Al(FeS2)2 crystallizes in the orthorhombic Imma 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(1)S6 octahedra, edges with four equivalent Fe(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Al(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. Al(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form AlS6 octahedra that share corners with six equivalent Fe(2)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. 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 Al(1) atom. In the second S site, S(2) is bonded to one Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing SAl2Fe3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.878
_cell_length_b   6.878
_cell_length_c   6.878
_cell_angle_alpha   119.334
_cell_angle_beta   118.681
_cell_angle_gamma   91.728
_symmetry_Int_Tables_number   1
_cell_volume   233.441
_cell_formula_units_Z   2
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
  Al  Al0  1  0.500  0.000  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.285  0.752  0.532  1.0
  S  S7  1  0.260  0.767  0.007  1.0
  S  S8  1  0.720  0.752  0.968  1.0
  S  S9  1  0.740  0.747  0.507  1.0
  S  S10  1  0.280  0.248  0.032  1.0
  S  S11  1  0.740  0.233  0.993  1.0
  S  S12  1  0.260  0.253  0.493  1.0
  S  S13  1  0.715  0.248  0.468  1.0
[/CIF]
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