data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   13.11
_cell_length_c   4.74
_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   'Al18 Fe6'
_cell_volume   327.96
_cell_formula_units_Z   6
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  0.96  0.16  0.75  1.0
  Al  Al1  1  0.96  0.95  0.75  1.0
  Al  Al2  1  0.96  0.55  0.45  1.0
  Al  Al3  1  0.95  0.0  0.29  1.0
  Al  Al4  1  0.96  0.71  0.99  1.0
  Al  Al5  1  0.96  0.4  0.99  1.0
  Al  Al6  1  0.0  0.0  0.49  1.0
  Al  Al7  1  0.0  0.68  0.55  1.0
  Al  Al8  1  0.0  0.43  0.55  1.0
  Al  Al9  1  0.32  0.16  0.75  1.0
  Al  Al10  1  0.32  0.95  0.75  1.0
  Al  Al11  1  0.32  0.55  0.45  1.0
  Al  Al12  1  0.32  0.0  0.29  1.0
  Al  Al13  1  0.32  0.71  0.99  1.0
  Al  Al14  1  0.32  0.4  0.99  1.0
  Al  Al15  1  0.64  0.55  0.25  1.0
  Al  Al16  1  0.64  0.13  0.19  1.0
  Al  Al17  1  0.64  0.98  0.19  1.0
  Fe  Fe18  1  0.0  0.55  0.7  1.0
  Fe  Fe19  1  0.0  0.32  0.99  1.0
  Fe  Fe20  1  0.0  0.79  0.99  1.0
  Fe  Fe21  1  0.64  0.0  0.04  1.0
  Fe  Fe22  1  0.64  0.88  0.75  1.0
  Fe  Fe23  1  0.64  0.23  0.75  1.0

data_Al3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   5.28
_cell_length_c   13.11
_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   'Al18 Fe6'
_cell_volume   327.96
_cell_formula_units_Z   6
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  0.19  0.64  0.13  1.0
  Al  Al1  1  0.19  0.64  0.98  1.0
  Al  Al2  1  0.25  0.64  0.55  1.0
  Al  Al3  1  0.29  0.32  0.0  1.0
  Al  Al4  1  0.29  0.95  0.0  1.0
  Al  Al5  1  0.45  0.32  0.55  1.0
  Al  Al6  1  0.45  0.96  0.55  1.0
  Al  Al7  1  0.49  0.0  0.0  1.0
  Al  Al8  1  0.55  0.0  0.43  1.0
  Al  Al9  1  0.55  0.0  0.68  1.0
  Al  Al10  1  0.75  0.32  0.16  1.0
  Al  Al11  1  0.75  0.32  0.95  1.0
  Al  Al12  1  0.75  0.96  0.16  1.0
  Al  Al13  1  0.75  0.96  0.95  1.0
  Al  Al14  1  0.99  0.32  0.4  1.0
  Al  Al15  1  0.99  0.32  0.71  1.0
  Al  Al16  1  0.99  0.96  0.4  1.0
  Al  Al17  1  0.99  0.96  0.71  1.0
  Fe  Fe18  1  0.04  0.64  0.0  1.0
  Fe  Fe19  1  0.7  0.0  0.55  1.0
  Fe  Fe20  1  0.75  0.64  0.23  1.0
  Fe  Fe21  1  0.75  0.64  0.88  1.0
  Fe  Fe22  1  0.99  0.0  0.32  1.0
  Fe  Fe23  1  0.99  0.0  0.79  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Fe Fe Fe Fe Fe Fe
FeAl3 crystallizes in the triclinic P1 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Al(12), one Al(3), one Al(8), and one Al(9) atom. The Fe(1)-Al(12) bond length is 2.05 Å. The Fe(1)-Al(3) bond length is 1.21 Å. The Fe(1)-Al(8) bond length is 1.80 Å. The Fe(1)-Al(9) bond length is 1.80 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Al(15) and one Al(6) atom. The Fe(2)-Al(15) bond length is 1.97 Å. The Fe(2)-Al(6) bond length is 1.03 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Al(11), one Al(14), one Al(2), and one Al(5) atom. The Fe(3)-Al(11) bond length is 2.97 Å. The Fe(3)-Al(14) bond length is 1.97 Å. The Fe(3)-Al(2) bond length is 2.46 Å. The Fe(3)-Al(5) bond length is 1.03 Å. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Al(11), one Al(17), one Al(18), and one Al(2) atom. The Fe(4)-Al(11) bond length is 2.27 Å. The Fe(4)-Al(17) bond length is 1.80 Å. The Fe(4)-Al(18) bond length is 0.73 Å. The Fe(4)-Al(2) bond length is 2.27 Å. In the fifth Fe site, Fe(5) is bonded in a distorted bent 120 degrees geometry to one Al(11), one Al(14), and one Al(2) atom. The Fe(5)-Al(11) bond length is 1.97 Å. The Fe(5)-Al(14) bond length is 2.97 Å. The Fe(5)-Al(2) bond length is 1.97 Å. In the sixth Fe site, Fe(6) is bonded in a 2-coordinate geometry to one Al(1), one Al(10), and one Al(15) atom. The Fe(6)-Al(1) bond length is 1.97 Å. The Fe(6)-Al(10) bond length is 1.97 Å. The Fe(6)-Al(15) bond length is 2.97 Å. There are eighteen inequivalent Al sites. In the first Al site, Al(1) is bonded in a 1-coordinate geometry to one Fe(6) and one Al(10) atom. The Al(1)-Al(10) bond length is 1.90 Å. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to one Fe(3), one Fe(4), one Fe(5), one Al(11), and one Al(7) atom. The Al(2)-Al(11) bond length is 1.90 Å. The Al(2)-Al(7) bond length is 1.40 Å. In the third Al site, Al(3) is bonded in a single-bond geometry to one Fe(1), one Al(12), one Al(16), one Al(8), and one Al(9) atom. The Al(3)-Al(12) bond length is 1.86 Å. The Al(3)-Al(16) bond length is 1.94 Å. The Al(3)-Al(8) bond length is 1.75 Å. The Al(3)-Al(9) bond length is 1.75 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Al(7) atom. The Al(4)-Al(7) bond length is 0.96 Å. In the fifth Al site, Al(5) is bonded in a single-bond geometry to one Fe(3), one Al(14), and one Al(8) atom. The Al(5)-Al(14) bond length is 1.92 Å. The Al(5)-Al(8) bond length is 2.13 Å. In the sixth Al site, Al(6) is bonded in a single-bond geometry to one Fe(2), one Al(15), and one Al(9) atom. The Al(6)-Al(15) bond length is 1.92 Å. The Al(6)-Al(9) bond length is 2.13 Å. In the seventh Al site, Al(7) is bonded in a distorted bent 150 degrees geometry to one Al(11), one Al(2), and one Al(4) atom. The Al(7)-Al(11) bond length is 2.17 Å. In the eighth Al site, Al(8) is bonded in a 3-coordinate geometry to one Fe(1), one Al(3), and one Al(5) atom. In the ninth Al site, Al(9) is bonded in a 3-coordinate geometry to one Fe(1), one Al(3), and one Al(6) atom. In the tenth Al site, Al(10) is bonded in a 2-coordinate geometry to one Fe(6), one Al(1), and one Al(11) atom. The Al(10)-Al(11) bond length is 2.67 Å. In the eleventh Al site, Al(11) is bonded in a 8-coordinate geometry to one Fe(3), one Fe(4), one Fe(5), one Al(10), one Al(2), one Al(7), and two equivalent Al(13) atoms. There is one shorter (2.25 Å) and one longer (2.65 Å) Al(11)-Al(13) bond length. In the twelfth Al site, Al(12) is bonded in a 3-coordinate geometry to one Fe(1), one Al(16), and one Al(3) atom. The Al(12)-Al(16) bond length is 1.94 Å. In the thirteenth Al site, Al(13) is bonded in a 1-coordinate geometry to one Al(18) and two equivalent Al(11) atoms. The Al(13)-Al(18) bond length is 1.75 Å. In the fourteenth Al site, Al(14) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(5), and one Al(5) atom. In the fifteenth Al site, Al(15) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(6), and one Al(6) atom. In the sixteenth Al site, Al(16) is bonded in a distorted bent 120 degrees geometry to one Al(12) and one Al(3) atom. In the seventeenth Al site, Al(17) is bonded in a 1-coordinate geometry to one Fe(4) atom. In the eighteenth Al site, Al(18) is bonded in a single-bond geometry to one Fe(4) and one Al(13) atom.