data_Ti5Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_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  0.57  0.0  0.0  1.0
  Ti  Ti4  1  0.28  0.0  0.61  1.0
  Ti  Ti5  1  0.28  0.28  0.0  1.0
  Ti  Ti6  1  0.85  0.0  0.61  1.0
  Ti  Ti7  1  0.28  0.72  0.0  1.0
  Al  Al0  1  0.57  0.28  0.61  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.57  0.72  0.61  1.0

data_Ti5Al3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.23
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_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'
  2  '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  2  -0.0  0.28  0.28  1.0
  Ti  Ti1  1  -0.0  0.0  0.57  1.0
  Ti  Ti2  1  0.61  0.0  0.28  1.0
  Ti  Ti3  1  0.61  0.0  0.85  1.0
  Al  Al4  2  0.61  0.28  0.57  1.0
  Al  Al5  1  0.0  0.0  0.0  1.0

Ti Ti Ti Ti Ti Al Al Al
Ti Ti Ti Ti Ti Al Al Al 0 4 o - o 0 1 o o - 0 1 o o o 0 2 o o o 0 7 o - - 0 7 o - o 0 5 o o - 0 5 o o o 0 3 o o - 0 3 o o o 1 6 o o o 1 6 o o + 1 4 o - o 1 4 o - + 1 7 o - o 1 2 o o o 1 2 o o + 1 5 o o o 2 6 o o o 2 5 o o - 2 5 o o o 2 4 o o o 3 6 + o + 3 5 o o o 3 7 o - o 4 6 o + o 4 7 o o - 4 7 o o o 5 7 o o o 
Ti5Al3 crystallizes in the monoclinic Pm space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), one Al(2), and four equivalent Al(1) atoms. There is one shorter (2.22 Å) and one longer (2.70 Å) Ti(1)-Ti(2) bond length. Both Ti(1)-Ti(3) bond lengths are 2.59 Å. There is one shorter (2.22 Å) and one longer (2.70 Å) Ti(1)-Ti(4) bond length. The Ti(1)-Al(2) bond length is 2.79 Å. There are two shorter (2.22 Å) and two longer (2.70 Å) Ti(1)-Al(1) bond lengths. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to two equivalent Ti(1), four equivalent Ti(3), two equivalent Al(1), and two equivalent Al(2) atoms. There are two shorter (2.22 Å) and two longer (2.70 Å) Ti(2)-Ti(3) bond lengths. Both Ti(2)-Al(1) bond lengths are 2.59 Å. There is one shorter (2.22 Å) and one longer (2.70 Å) Ti(2)-Al(2) bond length. In the third Ti site, Ti(3) is bonded in a 1-coordinate geometry to one Ti(1), two equivalent Ti(2), and two equivalent Al(1) atoms. There is one shorter (2.22 Å) and one longer (2.70 Å) Ti(3)-Al(1) bond length. In the fourth Ti site, Ti(4) is bonded in a 1-coordinate geometry to two equivalent Ti(1), one Al(2), and two equivalent Al(1) atoms. The Ti(4)-Al(2) bond length is 1.57 Å. Both Ti(4)-Al(1) bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 7-coordinate geometry to one Ti(2), one Ti(4), two equivalent Ti(1), two equivalent Ti(3), and one Al(1) atom. The Al(1)-Al(1) bond length is 2.79 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(4), and two equivalent Ti(2) atoms.