The material described by Al(FeS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(2)S6 octahedra and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. 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(1)S4 tetrahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. 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(1), two equivalent Fe(2), and one Al(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.896
_cell_length_b   6.896
_cell_length_c   6.905
_cell_angle_alpha   118.669
_cell_angle_beta   120.503
_cell_angle_gamma   90.655
_symmetry_Int_Tables_number   1
_cell_volume   233.689
_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  0.000  0.500  0.000  1.0
  Al  Al1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.366  0.616  0.750  1.0
  Fe  Fe3  1  0.634  0.384  0.250  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.755  0.785  0.532  1.0
  S  S7  1  0.753  0.223  0.968  1.0
  S  S8  1  0.228  0.237  0.989  1.0
  S  S9  1  0.245  0.215  0.468  1.0
  S  S10  1  0.252  0.762  0.489  1.0
  S  S11  1  0.247  0.777  0.032  1.0
  S  S12  1  0.748  0.238  0.511  1.0
  S  S13  1  0.772  0.763  0.011  1.0
[/CIF]
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The material described by Al(FeS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(2)S6 octahedra and corners with six equivalent Al(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Al(1)S6 octahedra. 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(1)S4 tetrahedra, edges with two equivalent Al(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. 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(1), two equivalent Fe(2), and one Al(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.896
_cell_length_b   6.896
_cell_length_c   6.905
_cell_angle_alpha   118.669
_cell_angle_beta   120.503
_cell_angle_gamma   90.655
_symmetry_Int_Tables_number   1
_cell_volume   233.689
_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  0.000  0.500  0.000  1.0
  Al  Al1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.366  0.616  0.750  1.0
  Fe  Fe3  1  0.634  0.384  0.250  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.755  0.785  0.532  1.0
  S  S7  1  0.753  0.223  0.968  1.0
  S  S8  1  0.228  0.237  0.989  1.0
  S  S9  1  0.245  0.215  0.468  1.0
  S  S10  1  0.252  0.762  0.489  1.0
  S  S11  1  0.247  0.777  0.032  1.0
  S  S12  1  0.748  0.238  0.511  1.0
  S  S13  1  0.772  0.763  0.011  1.0
[/CIF]
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