data_TaTiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiFe
_chemical_formula_sum   'Ta1 Ti1 Fe1'
_cell_volume   44.52
_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
  Ta  Ta1  1  0.12  0.22  0.86  1.0
  Ti  Ti2  1  0.0  0.0  0.99  1.0
  Fe  Fe0  1  1.0  0.45  0.01  1.0

data_TaTiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiFe
_chemical_formula_sum   'Ta1 Ti1 Fe1'
_cell_volume   44.52
_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
  Ta  Ta0  1  0.86  0.12  0.22  1.0
  Ti  Ti1  1  0.99  0.0  0.0  1.0
  Fe  Fe2  1  0.01  1.0  0.45  1.0

Ta Ti Fe
TiTaFe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiTaFe cluster. Ti(1) is bonded in a distorted single-bond geometry to one Ta(1) atom. The Ti(1)-Ta(1) bond length is 0.90 Å. Ta(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one Fe(1) atom. The Ta(1)-Fe(1) bond length is 1.35 Å. Fe(1) is bonded in a distorted single-bond geometry to one Ta(1) atom.