data_NbAl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   146.28
_cell_angle_beta   128.73
_cell_angle_gamma   62.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Fe
_chemical_formula_sum   'Nb1 Al2 Fe1'
_cell_volume   59.33
_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
  Nb  Nb3  1  0.0  0.0  0.42  1.0
  Al  Al0  1  0.0  0.24  0.41  1.0
  Al  Al1  1  0.5  0.0  0.01  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_NbAl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.48
_cell_length_c   5.17
_cell_angle_alpha   115.63
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Fe
_chemical_formula_sum   'Nb1 Al2 Fe1'
_cell_volume   59.33
_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
  Nb  Nb0  1  0.0  0.42  0.42  1.0
  Al  Al1  1  0.0  0.01  0.51  1.0
  Al  Al2  1  0.76  0.17  0.17  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Nb Al Al Fe
NbFeAl2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a distorted single-bond geometry to one Al(1) and two equivalent Al(2) atoms. The Nb(1)-Al(1) bond length is 1.27 Å. There is one shorter (2.08 Å) and one longer (2.48 Å) Nb(1)-Al(2) bond length. Fe(1) is bonded in a distorted single-bond geometry to one Al(2) and two equivalent Al(1) atoms. The Fe(1)-Al(2) bond length is 2.56 Å. There is one shorter (1.28 Å) and one longer (2.20 Å) Fe(1)-Al(1) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to one Nb(1), two equivalent Fe(1), and one Al(2) atom. The Al(1)-Al(2) bond length is 2.11 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to two equivalent Nb(1), one Fe(1), and one Al(1) atom.