data_Ti5Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.59
_cell_angle_alpha   100.02
_cell_angle_beta   100.02
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Al3
_chemical_formula_sum   'Ti5 Al3'
_cell_volume   134.79
_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  0.51  0.2  0.64  1.0
  Ti  Ti4  1  0.95  0.81  0.96  1.0
  Ti  Ti5  1  0.46  0.39  0.0  1.0
  Ti  Ti6  1  0.43  0.6  0.32  1.0
  Ti  Ti7  1  0.97  0.59  0.64  1.0
  Al  Al0  1  0.05  0.19  0.96  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.54  0.99  0.32  1.0

data_Ti5Al3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.59
_cell_angle_alpha   100.02
_cell_angle_beta   100.02
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Al3
_chemical_formula_sum   'Ti5 Al3'
_cell_volume   134.79
_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  0.43  0.6  0.32  1.0
  Ti  Ti1  1  0.46  0.39  0.0  1.0
  Ti  Ti2  1  0.51  0.2  0.64  1.0
  Ti  Ti3  1  0.95  0.81  0.96  1.0
  Ti  Ti4  1  0.97  0.59  0.64  1.0
  Al  Al5  1  0.0  0.0  0.0  1.0
  Al  Al6  1  0.05  0.19  0.96  1.0
  Al  Al7  1  0.54  0.99  0.32  1.0

Ti Ti Ti Ti Ti Al Al Al
Ti5Al3 is Protactinium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti5Al3 cluster. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ti(5) and one Al(3) atom. The Ti(1)-Ti(5) bond length is 2.39 Å. The Ti(1)-Al(3) bond length is 2.02 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(5) and one Al(2) atom. The Ti(2)-Ti(5) bond length is 2.02 Å. The Ti(2)-Al(2) bond length is 0.91 Å. In the third Ti site, Ti(3) is bonded in a 1-coordinate geometry to one Al(1) atom. The Ti(3)-Al(1) bond length is 1.89 Å. In the fourth Ti site, Ti(4) is bonded in a 1-coordinate geometry to one Al(3) atom. The Ti(4)-Al(3) bond length is 1.88 Å. In the fifth Ti site, Ti(5) is bonded in a 2-coordinate geometry to one Ti(1) and one Ti(2) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted water-like geometry to one Ti(3) and one Al(2) atom. The Al(1)-Al(2) bond length is 1.03 Å. In the second Al site, Al(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one Al(1) atom. In the third Al site, Al(3) is bonded in a distorted water-like geometry to one Ti(1) and one Ti(4) atom.