The material structure described by La3FeAlS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Al(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent La(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_La3AlFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.226
_cell_length_b   10.226
_cell_length_c   5.995
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   542.930
_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
  La  La0  1  0.233  0.376  0.256  1.0
  La  La1  1  0.624  0.858  0.256  1.0
  La  La2  1  0.142  0.767  0.256  1.0
  La  La3  1  0.767  0.624  0.756  1.0
  La  La4  1  0.376  0.142  0.756  1.0
  La  La5  1  0.858  0.233  0.756  1.0
  Al  Al6  1  0.333  0.667  0.837  1.0
  Al  Al7  1  0.667  0.333  0.337  1.0
  Fe  Fe8  1  0.000  0.000  0.479  1.0
  Fe  Fe9  1  0.000  0.000  0.979  1.0
  S  S10  1  0.143  0.232  0.715  1.0
  S  S11  1  0.768  0.911  0.715  1.0
  S  S12  1  0.089  0.857  0.715  1.0
  S  S13  1  0.857  0.768  0.215  1.0
  S  S14  1  0.232  0.089  0.215  1.0
  S  S15  1  0.911  0.143  0.215  1.0
  S  S16  1  0.100  0.519  0.981  1.0
  S  S17  1  0.481  0.581  0.981  1.0
  S  S18  1  0.419  0.900  0.981  1.0
  S  S19  1  0.900  0.481  0.481  1.0
  S  S20  1  0.519  0.419  0.481  1.0
  S  S21  1  0.581  0.100  0.481  1.0
  S  S22  1  0.333  0.667  0.467  1.0
  S  S23  1  0.667  0.333  0.967  1.0
[/CIF]
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The material structure described by La3FeAlS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Al(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent La(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_La3AlFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.226
_cell_length_b   10.226
_cell_length_c   5.995
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   542.930
_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
  La  La0  1  0.233  0.376  0.256  1.0
  La  La1  1  0.624  0.858  0.256  1.0
  La  La2  1  0.142  0.767  0.256  1.0
  La  La3  1  0.767  0.624  0.756  1.0
  La  La4  1  0.376  0.142  0.756  1.0
  La  La5  1  0.858  0.233  0.756  1.0
  Al  Al6  1  0.333  0.667  0.837  1.0
  Al  Al7  1  0.667  0.333  0.337  1.0
  Fe  Fe8  1  0.000  0.000  0.479  1.0
  Fe  Fe9  1  0.000  0.000  0.979  1.0
  S  S10  1  0.143  0.232  0.715  1.0
  S  S11  1  0.768  0.911  0.715  1.0
  S  S12  1  0.089  0.857  0.715  1.0
  S  S13  1  0.857  0.768  0.215  1.0
  S  S14  1  0.232  0.089  0.215  1.0
  S  S15  1  0.911  0.143  0.215  1.0
  S  S16  1  0.100  0.519  0.981  1.0
  S  S17  1  0.481  0.581  0.981  1.0
  S  S18  1  0.419  0.900  0.981  1.0
  S  S19  1  0.900  0.481  0.481  1.0
  S  S20  1  0.519  0.419  0.481  1.0
  S  S21  1  0.581  0.100  0.481  1.0
  S  S22  1  0.333  0.667  0.467  1.0
  S  S23  1  0.667  0.333  0.967  1.0
[/CIF]
.