data_TiNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   4.0
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbFe2
_chemical_formula_sum   'Ti1 Nb1 Fe2'
_cell_volume   55.57
_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  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.59  0.0  0.18  1.0
  Fe  Fe0  1  0.0  0.0  0.18  1.0
  Fe  Fe1  1  0.59  0.0  0.0  1.0

data_TiNbFe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.18
_cell_length_b   4.0
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiNbFe2
_chemical_formula_sum   'Ti1 Nb1 Fe2'
_cell_volume   55.57
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ti0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.59  0.0  0.18  1.0
  Fe  Fe2  1  0.0  0.0  0.18  1.0
  Fe  Fe3  1  0.59  0.0  0.0  1.0

Ti Nb Fe Fe
Ti Nb Fe Fe 0 2 o o o 1 3 o o o 
FeTiFeNb crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one iron;niobium molecule and one FeTi cluster. In the FeTi cluster, Ti(1) is bonded in a distorted single-bond geometry to one Fe(1) atom. The Ti(1)-Fe(1) bond length is 0.79 Å. Fe(1) is bonded in a distorted single-bond geometry to one Ti(1) atom.