data_Al7Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   15.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al7Fe
_chemical_formula_sum   'Al7 Fe1'
_cell_volume   125.14
_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  0.4  0.4  0.93  1.0
  Al  Al1  1  0.0  0.0  0.91  1.0
  Al  Al2  1  0.4  0.4  0.9  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.4  0.4  0.98  1.0
  Al  Al5  1  0.0  0.0  0.97  1.0
  Al  Al6  1  0.4  0.4  0.95  1.0
  Fe  Fe7  1  0.0  0.0  0.94  1.0

data_Al7Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   15.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al7Fe
_chemical_formula_sum   'Al14 Fe2'
_cell_volume   250.28
_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  0.0  0.0  0.91  1.0
  Al  Al2  2  0.0  0.0  0.97  1.0
  Al  Al3  2  0.4  0.0  0.89  1.0
  Al  Al4  2  0.4  0.0  0.93  1.0
  Al  Al5  2  0.4  0.0  0.95  1.0
  Al  Al6  2  0.4  0.0  0.98  1.0
  Fe  Fe7  2  0.0  0.0  0.94  1.0

Al Al Al Al Al Al Al Fe
Al Al Al Al Al Al Al Fe 0 2 o o o 0 6 o o o 1 7 o o o 3 5 o o - 4 6 o o o 5 7 o o o 
FeAl3(Al)4 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Al clusters and two FeAl3 clusters. In each Al cluster, there are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a linear geometry to one Al(3) and one Al(7) atom. The Al(1)-Al(3) bond length is 0.48 Å. The Al(1)-Al(7) bond length is 0.48 Å. In the second Al site, Al(3) is bonded in a single-bond geometry to one Al(1) atom. In the third Al site, Al(5) is bonded in a single-bond geometry to one Al(7) atom. The Al(5)-Al(7) bond length is 0.48 Å. In the fourth Al site, Al(7) is bonded in a linear geometry to one Al(1) and one Al(5) atom. In each FeAl3 cluster, Fe(1) is bonded in a linear geometry to one Al(2) and one Al(6) atom. The Fe(1)-Al(2) bond length is 0.48 Å. The Fe(1)-Al(6) bond length is 0.48 Å. There are three inequivalent Al sites. In the first Al site, Al(2) is bonded in a single-bond geometry to one Fe(1) atom. In the second Al site, Al(4) is bonded in a single-bond geometry to one Al(6) atom. The Al(4)-Al(6) bond length is 0.48 Å. In the third Al site, Al(6) is bonded in a linear geometry to one Fe(1) and one Al(4) atom.