data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   9.98
_cell_angle_alpha   116.89
_cell_angle_beta   116.89
_cell_angle_gamma   30.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti6 Al2'
_cell_volume   135.13
_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  Ti2  1  0.66  0.0  0.41  1.0
  Ti  Ti3  1  0.15  0.0  0.2  1.0
  Ti  Ti4  1  0.18  0.0  0.45  1.0
  Ti  Ti5  1  0.67  0.0  0.24  1.0
  Ti  Ti6  1  0.52  0.0  0.04  1.0
  Ti  Ti7  1  0.01  0.0  0.84  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.82  0.0  0.61  1.0

data_Ti3Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.51
_cell_length_c   8.95
_cell_angle_alpha   83.57
_cell_angle_beta   80.75
_cell_angle_gamma   74.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Al
_chemical_formula_sum   'Ti6 Al2'
_cell_volume   135.13
_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  0.18  0.84  1.0
  Ti  Ti1  1  0.0  0.26  0.41  1.0
  Ti  Ti2  1  0.0  0.43  0.24  1.0
  Ti  Ti3  1  0.0  0.48  0.04  1.0
  Ti  Ti4  1  0.0  0.74  0.45  1.0
  Ti  Ti5  1  0.0  0.95  0.2  1.0
  Al  Al6  1  0.0  0.0  0.0  1.0
  Al  Al7  1  0.0  0.21  0.61  1.0

Ti Ti Ti Ti Ti Ti Al Al
Ti3Al crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to one Ti(4), two equivalent Ti(3), and one Al(2) atom. The Ti(1)-Ti(4) bond length is 1.66 Å. There is one shorter (2.71 Å) and one longer (2.85 Å) Ti(1)-Ti(3) bond length. The Ti(1)-Al(2) bond length is 1.81 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(3) and one Al(1) atom. The Ti(2)-Ti(3) bond length is 2.36 Å. The Ti(2)-Al(1) bond length is 1.81 Å. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ti(2), one Ti(4), two equivalent Ti(1), two equivalent Ti(3), and two equivalent Al(2) atoms. The Ti(3)-Ti(4) bond length is 2.61 Å. Both Ti(3)-Ti(3) bond lengths are 2.88 Å. There is one shorter (3.11 Å) and one longer (3.13 Å) Ti(3)-Al(2) bond length. In the fourth Ti site, Ti(4) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Ti(3), and one Ti(5) atom. The Ti(4)-Ti(5) bond length is 1.81 Å. In the fifth Ti site, Ti(5) is bonded in a distorted single-bond geometry to one Ti(4) atom. In the sixth Ti site, Ti(6) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one Al(2) atom. The Ti(6)-Al(1) bond length is 1.66 Å. The Ti(6)-Al(2) bond length is 2.01 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted bent 150 degrees geometry to one Ti(2) and one Ti(6) atom. In the second Al site, Al(2) is bonded in a distorted linear geometry to one Ti(1), one Ti(6), and two equivalent Ti(3) atoms.