data_Ti2(AlCu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2(AlCu)3
_chemical_formula_sum   'Ti4 Al6 Cu6'
_cell_volume   247.65
_cell_formula_units_Z   2
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  Ti12  1  0.71  0.14  0.6  1.0
  Ti  Ti13  1  0.0  0.28  0.0  1.0
  Ti  Ti14  1  0.0  0.28  0.6  1.0
  Ti  Ti15  1  0.71  0.14  0.0  1.0
  Al  Al0  1  0.39  0.53  0.9  1.0
  Al  Al1  1  0.09  0.89  0.9  1.0
  Al  Al2  1  0.23  0.0  0.9  1.0
  Al  Al3  1  0.91  0.89  0.3  1.0
  Al  Al4  1  0.61  0.53  0.3  1.0
  Al  Al5  1  0.18  0.0  0.3  1.0
  Cu  Cu6  1  0.66  0.32  0.9  1.0
  Cu  Cu7  1  0.37  0.1  0.9  1.0
  Cu  Cu8  1  0.68  0.0  0.9  1.0
  Cu  Cu9  1  0.63  0.1  0.3  1.0
  Cu  Cu10  1  0.34  0.32  0.3  1.0
  Cu  Cu11  1  0.74  0.0  0.3  1.0

data_Ti2(AlCu)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.2
_cell_length_b   7.41
_cell_length_c   7.41
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2(AlCu)3
_chemical_formula_sum   'Ti4 Al6 Cu6'
_cell_volume   247.65
_cell_formula_units_Z   2
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  0.71  0.14  1.0
  Ti  Ti1  1  0.0  -0.0  0.28  1.0
  Ti  Ti2  1  0.6  -0.0  0.28  1.0
  Ti  Ti3  1  0.6  0.71  0.14  1.0
  Al  Al4  1  0.3  0.18  0.0  1.0
  Al  Al5  1  0.3  0.61  0.53  1.0
  Al  Al6  1  0.3  0.91  0.89  1.0
  Al  Al7  1  0.9  0.09  0.89  1.0
  Al  Al8  1  0.9  0.23  0.0  1.0
  Al  Al9  1  0.9  0.39  0.53  1.0
  Cu  Cu10  1  0.3  0.34  0.32  1.0
  Cu  Cu11  1  0.3  0.63  0.1  1.0
  Cu  Cu12  1  0.3  0.74  0.0  1.0
  Cu  Cu13  1  0.9  0.37  0.1  1.0
  Cu  Cu14  1  0.9  0.66  0.32  1.0
  Cu  Cu15  1  0.9  0.68  0.0  1.0

Ti Ti Ti Ti Al Al Al Al Al Al Cu Cu Cu Cu Cu Cu
Ti2(CuAl)3 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(3), one Cu(1), one Cu(3), one Cu(4), and one Cu(6) atom. The Ti(1)-Ti(3) bond length is 1.88 Å. The Ti(1)-Cu(1) bond length is 2.17 Å. The Ti(1)-Cu(3) bond length is 1.83 Å. The Ti(1)-Cu(4) bond length is 1.64 Å. The Ti(1)-Cu(6) bond length is 1.96 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Ti(3), one Ti(4), one Cu(5), one Cu(6), and one Al(1) atom. The Ti(2)-Ti(3) bond length is 2.08 Å. The Ti(2)-Ti(4) bond length is 1.88 Å. The Ti(2)-Cu(5) bond length is 2.85 Å. The Ti(2)-Cu(6) bond length is 2.55 Å. The Ti(2)-Al(1) bond length is 2.56 Å. In the third Ti site, Ti(3) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Cu(5), one Cu(6), and one Al(1) atom. The Ti(3)-Cu(5) bond length is 2.85 Å. The Ti(3)-Cu(6) bond length is 2.55 Å. The Ti(3)-Al(1) bond length is 2.95 Å. In the fourth Ti site, Ti(4) is bonded in a 1-coordinate geometry to one Ti(2), one Cu(1), one Cu(3), and one Cu(4) atom. The Ti(4)-Cu(1) bond length is 1.59 Å. The Ti(4)-Cu(3) bond length is 1.07 Å. The Ti(4)-Cu(4) bond length is 1.64 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(4), and one Al(1) atom. The Cu(1)-Al(1) bond length is 3.15 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Al(1) and one Al(3) atom. The Cu(2)-Al(1) bond length is 3.09 Å. The Cu(2)-Al(3) bond length is 0.94 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(4), and one Al(1) atom. The Cu(3)-Al(1) bond length is 3.05 Å. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(4), and one Cu(6) atom. The Cu(4)-Cu(6) bond length is 1.37 Å. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to one Ti(2), one Ti(3), one Al(1), one Al(5), and one Al(6) atom. The Cu(5)-Al(1) bond length is 2.52 Å. The Cu(5)-Al(5) bond length is 1.86 Å. The Cu(5)-Al(6) bond length is 2.03 Å. In the sixth Cu site, Cu(6) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Cu(4), and one Al(4) atom. The Cu(6)-Al(4) bond length is 1.79 Å. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 7-coordinate geometry to one Ti(2), one Ti(3), one Cu(1), one Cu(2), one Cu(3), one Cu(5), and one Al(5) atom. The Al(1)-Al(5) bond length is 2.68 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to one Al(3) atom. The Al(2)-Al(3) bond length is 0.93 Å. In the third Al site, Al(3) is bonded in a distorted linear geometry to one Cu(2) and one Al(2) atom. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Cu(6) atom. In the fifth Al site, Al(5) is bonded in a distorted single-bond geometry to one Cu(5) and one Al(1) atom. In the sixth Al site, Al(6) is bonded in a 1-coordinate geometry to one Cu(5) atom.