data_TiAl2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   149.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Cu3
_chemical_formula_sum   'Ti1 Al2 Cu3'
_cell_volume   85.07
_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  Ti5  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.7  0.81  0.03  1.0
  Al  Al1  1  0.7  0.19  0.03  1.0
  Cu  Cu2  1  0.7  0.87  0.0  1.0
  Cu  Cu3  1  0.7  0.13  0.0  1.0
  Cu  Cu4  1  0.7  0.0  0.03  1.0

data_TiAl2Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.07
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   105.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Cu3
_chemical_formula_sum   'Ti1 Al2 Cu3'
_cell_volume   85.07
_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  0.0  1.0
  Al  Al1  1  0.19  0.97  0.48  1.0
  Al  Al2  1  0.81  0.97  0.11  1.0
  Cu  Cu3  1  0.0  0.97  0.3  1.0
  Cu  Cu4  1  0.13  -0.0  0.43  1.0
  Cu  Cu5  1  0.87  -0.0  0.17  1.0

Ti Al Al Cu Cu Cu
Ti Al Al Cu Cu Cu 0 1 - - o 0 3 - - o 1 3 o o o 2 4 o o o 3 5 o + o 4 5 o o o 
TiCu3Al2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiCu3Al2 cluster. Ti(1) is bonded in a distorted single-bond geometry to one Al(1) atom. The Ti(1)-Al(1) bond length is 1.08 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Cu(3) and one Al(1) atom. The Cu(1)-Cu(3) bond length is 0.85 Å. The Cu(1)-Al(1) bond length is 0.38 Å. In the second Cu site, Cu(2) is bonded in a distorted bent 150 degrees geometry to one Cu(3) and one Al(2) atom. The Cu(2)-Cu(3) bond length is 0.85 Å. The Cu(2)-Al(2) bond length is 0.38 Å. In the third Cu site, Cu(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one Cu(2) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Ti(1) and one Cu(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Cu(2) atom.