data_TiAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   148.12
_cell_angle_beta   148.12
_cell_angle_gamma   45.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlFe
_chemical_formula_sum   'Ti1 Al1 Fe1'
_cell_volume   41.54
_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
  Ti  Ti2  1  0.0  0.0  0.71  1.0
  Al  Al0  1  0.0  0.0  0.58  1.0
  Fe  Fe1  1  0.0  0.0  0.27  1.0

data_TiAlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   112.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAlFe
_chemical_formula_sum   'Ti2 Al2 Fe2'
_cell_volume   83.08
_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
  Ti  Ti0  2  0.0  0.0  0.29  1.0
  Al  Al1  2  0.0  0.0  0.42  1.0
  Fe  Fe2  2  0.0  0.0  0.73  1.0

Ti Al Fe
TiFeAl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiFeAl clusters. Ti(1) is bonded in a single-bond geometry to one Al(1) atom. The Ti(1)-Al(1) bond length is 0.67 Å. Fe(1) is bonded in a single-bond geometry to one Al(1) atom. The Fe(1)-Al(1) bond length is 1.62 Å. Al(1) is bonded in a linear geometry to one Ti(1) and one Fe(1) atom.