data_Al3Fe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.03
_cell_length_b   15.03
_cell_length_c   15.03
_cell_angle_alpha   9.99
_cell_angle_beta   9.99
_cell_angle_gamma   9.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe4
_chemical_formula_sum   'Al3 Fe4'
_cell_volume   88.64
_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  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.04  1.0
  Al  Al2  1  0.0  0.0  0.41  1.0
  Fe  Fe3  1  0.0  0.0  0.23  1.0
  Fe  Fe4  1  0.0  0.0  0.45  1.0
  Fe  Fe5  1  0.0  0.0  0.63  1.0
  Fe  Fe6  1  0.0  0.0  0.82  1.0

data_Al3Fe4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   2.62
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   95.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al3Fe4
_chemical_formula_sum   'Al6 Fe8'
_cell_volume   177.29
_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  0.59  1.0
  Al  Al2  2  0.0  0.0  0.96  1.0
  Fe  Fe3  2  0.0  0.0  0.18  1.0
  Fe  Fe4  2  0.0  0.0  0.37  1.0
  Fe  Fe5  2  0.0  0.0  0.55  1.0
  Fe  Fe6  2  0.0  0.0  0.77  1.0

Al Al Al Fe Fe Fe Fe
Al Al Al Fe Fe Fe Fe 0 1 o o o 0 6 o o - 1 3 o o o 2 4 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 4 5 o o o 5 5 o + - 5 5 + - o 5 5 + o - 5 6 o o o 6 6 o + - 6 6 + - o 6 6 + o - 
Al3Fe4 crystallizes in the monoclinic Cm space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six Fe(1,1); one Al(2); and one Al(3) atom to form a mixture of edge and corner-sharing FeAl2Fe6 hexagonal bipyramids. All Fe(1)-Fe(1,1) bond lengths are 2.62 Å. The Fe(1)-Al(2) bond length is 2.75 Å. The Fe(1)-Al(3) bond length is 2.75 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(3) and one Al(3) atom. The Fe(2)-Fe(3) bond length is 2.75 Å. The Fe(2)-Al(3) bond length is 0.65 Å. In the third Fe site, Fe(3) is bonded to one Fe(2), one Fe(4), and six equivalent Fe(3) atoms to form FeFe8 hexagonal bipyramids that share corners with six equivalent Fe(3)Fe8 hexagonal bipyramids, edges with six equivalent Fe(4)AlFe7 hexagonal bipyramids, and edges with twelve equivalent Fe(3)Fe8 hexagonal bipyramids. The Fe(3)-Fe(4) bond length is 2.75 Å. All Fe(3)-Fe(3) bond lengths are 2.62 Å. In the fourth Fe site, Fe(4) is bonded to one Fe(3), six equivalent Fe(4), and one Al(1) atom to form FeAlFe7 hexagonal bipyramids that share corners with six equivalent Fe(4)AlFe7 hexagonal bipyramids, edges with six equivalent Fe(3)Fe8 hexagonal bipyramids, and edges with twelve equivalent Fe(4)AlFe7 hexagonal bipyramids. All Fe(4)-Fe(4) bond lengths are 2.62 Å. The Fe(4)-Al(1) bond length is 2.75 Å. In the fifth Fe site, Fe(1) is bonded to six Fe(1,1); one Al(2); and one Al(3) atom to form a mixture of edge and corner-sharing FeAl2Fe6 hexagonal bipyramids. Both Fe(1)-Fe(1) bond lengths are 2.62 Å. The Fe(1)-Al(2) bond length is 2.75 Å. The Fe(1)-Al(3) bond length is 2.75 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Fe(4) and one Al(2) atom. The Al(1)-Al(2) bond length is 0.65 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to one Fe(1) and one Al(1) atom. In the third Al site, Al(3) is bonded in a single-bond geometry to one Fe(1) and one Fe(2) atom.