data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   9.18
_cell_angle_alpha   116.89
_cell_angle_beta   116.89
_cell_angle_gamma   30.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al4 Fe4'
_cell_volume   105.27
_cell_formula_units_Z   4
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  0.0  0.0  1.0
  Al  Al1  1  0.67  0.0  0.08  1.0
  Al  Al2  1  0.3  0.0  0.74  1.0
  Al  Al3  1  0.45  0.0  0.69  1.0
  Fe  Fe4  1  0.85  0.0  0.05  1.0
  Fe  Fe5  1  0.82  0.0  0.03  1.0
  Fe  Fe6  1  0.33  0.0  0.77  1.0
  Fe  Fe7  1  0.48  0.0  0.72  1.0

data_AlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   5.07
_cell_length_c   8.24
_cell_angle_alpha   83.57
_cell_angle_beta   80.75
_cell_angle_gamma   74.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al4 Fe4'
_cell_volume   105.27
_cell_formula_units_Z   4
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  0.0  0.0  1.0
  Al  Al1  1  0.0  0.56  0.74  1.0
  Al  Al2  1  0.0  0.59  0.08  1.0
  Al  Al3  1  0.0  0.76  0.69  1.0
  Fe  Fe4  1  0.0  0.56  0.77  1.0
  Fe  Fe5  1  0.0  0.76  0.72  1.0
  Fe  Fe6  1  0.0  0.79  0.05  1.0
  Fe  Fe7  1  0.0  0.8  0.03  1.0

Al Al Al Al Fe Fe Fe Fe
Al Al Al Al Fe Fe Fe Fe 0 5 - o o 0 4 - o o 1 5 o o o 1 4 o o o 2 6 o o o 3 7 o o o 4 5 o o o 
FeAl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two dtxsid6065212 molecules and one FeAl cluster. In the FeAl cluster, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(2) and one Al(2) atom. The Fe(1)-Fe(2) bond length is 0.23 Å. The Fe(1)-Al(2) bond length is 1.04 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Fe(1), one Al(1), and one Al(2) atom. The Fe(2)-Al(1) bond length is 1.04 Å. The Fe(2)-Al(2) bond length is 1.09 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Fe(2) atom. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one Fe(1) and one Fe(2) atom.