data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al3 Fe1'
_cell_volume   54.4
_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  0.54  0.54  0.13  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.54  0.54  0.57  1.0
  Fe  Fe3  1  0.0  0.0  0.85  1.0

data_Al3Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al6 Fe2'
_cell_volume   108.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Al  Al1  2  0.04  0.5  0.13  1.0
  Al  Al2  2  0.04  0.5  0.57  1.0
  Fe  Fe3  2  0.0  0.0  0.85  1.0

Al Al Al Fe
FeAl3 crystallizes in the monoclinic Cm space group. Fe(1) is bonded in a single-bond geometry to one Al(2) and four equivalent Al(3) atoms. The Fe(1)-Al(2) bond length is 0.86 Å. There are a spread of Fe(1)-Al(3) bond distances ranging from 2.56-2.87 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Al(3) and four equivalent Al(2) atoms. The Al(1)-Al(3) bond length is 2.49 Å. There are a spread of Al(1)-Al(2) bond distances ranging from 2.12-2.50 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to one Fe(1) and four equivalent Al(1) atoms. In the third Al site, Al(3) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one Al(1) atom.