data_Al5Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   6.49
_cell_angle_alpha   107.55
_cell_angle_beta   107.55
_cell_angle_gamma   32.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Fe
_chemical_formula_sum   'Al5 Fe1'
_cell_volume   88.15
_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
  Al  Al0  1  0.25  0.0  0.01  1.0
  Al  Al1  1  0.03  0.0  0.11  1.0
  Al  Al2  1  0.77  0.0  0.34  1.0
  Al  Al3  1  0.31  0.0  0.43  1.0
  Al  Al4  1  0.21  0.0  0.76  1.0
  Fe  Fe5  1  0.26  0.0  0.81  1.0

data_Al5Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.19
_cell_length_c   6.49
_cell_angle_alpha   107.55
_cell_angle_beta   90.0
_cell_angle_gamma   106.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Fe
_chemical_formula_sum   'Al5 Fe1'
_cell_volume   88.15
_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
  Al  Al0  1  0.0  0.23  0.66  1.0
  Al  Al1  1  0.0  0.69  0.57  1.0
  Al  Al2  1  0.0  0.75  0.99  1.0
  Al  Al3  1  0.0  0.79  0.24  1.0
  Al  Al4  1  0.0  0.97  0.89  1.0
  Fe  Fe5  1  0.0  0.74  0.19  1.0

Al Al Al Al Al Fe
FeAl5 crystallizes in the triclinic P1 space group. Fe(1) is bonded in a distorted single-bond geometry to one Al(1) and one Al(5) atom. The Fe(1)-Al(1) bond length is 1.29 Å. The Fe(1)-Al(5) bond length is 0.36 Å. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Fe(1), one Al(2), and one Al(3) atom. The Al(1)-Al(2) bond length is 1.48 Å. The Al(1)-Al(3) bond length is 2.92 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Al(1), one Al(3), and one Al(4) atom. The Al(2)-Al(3) bond length is 2.32 Å. The Al(2)-Al(4) bond length is 2.13 Å. In the third Al site, Al(3) is bonded in a 7-coordinate geometry to one Al(1), one Al(2), one Al(5), two equivalent Al(3), and two equivalent Al(4) atoms. The Al(3)-Al(5) bond length is 2.95 Å. Both Al(3)-Al(3) bond lengths are 2.87 Å. There is one shorter (2.62 Å) and one longer (2.67 Å) Al(3)-Al(4) bond length. In the fourth Al site, Al(4) is bonded in a 6-coordinate geometry to one Al(2), one Al(5), two equivalent Al(3), and two equivalent Al(4) atoms. The Al(4)-Al(5) bond length is 2.34 Å. Both Al(4)-Al(4) bond lengths are 2.87 Å. In the fifth Al site, Al(5) is bonded in a single-bond geometry to one Fe(1), one Al(3), and one Al(4) atom.