data_TiFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   2.6
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeCu2
_chemical_formula_sum   'Ti1 Fe1 Cu2'
_cell_volume   51.42
_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  0.92  1.0
  Fe  Fe2  1  0.79  0.0  0.9  1.0
  Cu  Cu0  1  0.79  0.0  0.49  1.0
  Cu  Cu1  1  0.0  0.0  0.7  1.0

data_TiFeCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   2.6
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeCu2
_chemical_formula_sum   'Ti1 Fe1 Cu2'
_cell_volume   51.42
_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  Ti0  1  0.0  0.0  0.92  1.0
  Fe  Fe1  1  0.79  0.0  0.9  1.0
  Cu  Cu2  1  0.0  0.0  0.7  1.0
  Cu  Cu3  1  0.79  0.0  0.49  1.0

Ti Fe Cu Cu
TiFeCu2 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiFeCu2 cluster. Ti(1) is bonded in a single-bond geometry to one Fe(1) and one Cu(2) atom. The Ti(1)-Fe(1) bond length is 0.58 Å. The Ti(1)-Cu(2) bond length is 1.73 Å. Fe(1) is bonded in a single-bond geometry to one Ti(1) and one Cu(2) atom. The Fe(1)-Cu(2) bond length is 1.65 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Cu(2) atom. The Cu(1)-Cu(2) bond length is 1.70 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one Cu(1) atom.