data_AlFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   2.55
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe3
_chemical_formula_sum   'Al2 Fe6'
_cell_volume   93.31
_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  0.1  0.64  0.12  1.0
  Al  Al1  1  0.84  0.91  0.2  1.0
  Fe  Fe2  1  0.57  0.64  0.27  1.0
  Fe  Fe3  1  0.37  0.91  0.04  1.0
  Fe  Fe4  1  0.31  0.91  0.12  1.0
  Fe  Fe5  1  0.63  0.64  0.2  1.0
  Fe  Fe6  1  0.37  0.91  0.27  1.0
  Fe  Fe7  1  0.57  0.64  0.04  1.0

data_AlFe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.55
_cell_length_b   4.41
_cell_length_c   8.44
_cell_angle_alpha   100.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlFe3
_chemical_formula_sum   'Al2 Fe6'
_cell_volume   93.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.87  0.54  1.0
  Fe  Fe1  2  0.14  0.34  0.46  1.0
  Fe  Fe2  2  0.14  0.4  0.38  1.0
  Fe  Fe3  2  0.14  0.4  0.62  1.0

Al Al Fe Fe Fe Fe Fe Fe
Al Al Fe Fe Fe Fe Fe Fe 0 4 o o o 1 5 o o o 2 5 o o o 2 6 o o o 3 4 o o o 3 7 o o o 4 6 o o o 5 7 o o o 
Fe3Al crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Fe3Al cluster. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(2) and one Fe(3) atom. The Fe(1)-Fe(2) bond length is 0.76 Å. The Fe(1)-Fe(3) bond length is 1.14 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(3), and one Al(1) atom. The Fe(2)-Fe(3) bond length is 1.31 Å. The Fe(2)-Al(1) bond length is 1.14 Å. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Al(1) atom. The Fe(3)-Al(1) bond length is 1.75 Å. Al(1) is bonded in a single-bond geometry to one Fe(2) and one Fe(3) atom.