data_TiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   2.79
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   80.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti2 Al6'
_cell_volume   133.54
_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  Ti6  1  0.21  0.0  0.69  1.0
  Ti  Ti7  1  0.98  0.0  0.06  1.0
  Al  Al0  1  0.1  0.72  0.37  1.0
  Al  Al1  1  0.55  0.0  0.69  1.0
  Al  Al2  1  0.67  0.72  0.0  1.0
  Al  Al3  1  0.64  0.0  0.06  1.0
  Al  Al4  1  0.1  0.28  0.37  1.0
  Al  Al5  1  0.67  0.28  0.0  1.0

data_TiAl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   80.92
_cell_angle_beta   82.39
_cell_angle_gamma   82.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl3
_chemical_formula_sum   'Ti2 Al6'
_cell_volume   133.54
_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  0.06  0.02  0.0  1.0
  Ti  Ti1  1  0.69  0.79  0.0  1.0
  Al  Al2  1  -0.0  0.33  0.28  1.0
  Al  Al3  1  -0.0  0.33  0.72  1.0
  Al  Al4  1  0.06  0.36  0.0  1.0
  Al  Al5  1  0.37  0.9  0.28  1.0
  Al  Al6  1  0.37  0.9  0.72  1.0
  Al  Al7  1  0.69  0.45  0.0  1.0

Ti Ti Al Al Al Al Al Al
Al3Ti crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2), one Al(1), one Al(2), and two equivalent Al(5) atoms. There is one shorter (2.05 Å) and one longer (2.23 Å) Ti(1)-Ti(2) bond length. The Ti(1)-Al(1) bond length is 2.25 Å. The Ti(1)-Al(2) bond length is 2.38 Å. There is one shorter (2.23 Å) and one longer (2.65 Å) Ti(1)-Al(5) bond length. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ti(1), one Al(4), one Al(5), one Al(6), and two equivalent Al(1) atoms. The Ti(2)-Al(4) bond length is 2.38 Å. The Ti(2)-Al(5) bond length is 2.25 Å. The Ti(2)-Al(6) bond length is 2.68 Å. There is one shorter (2.23 Å) and one longer (2.65 Å) Ti(2)-Al(1) bond length. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Ti(1), one Al(6), and two equivalent Al(4) atoms. The Al(2)-Al(6) bond length is 2.25 Å. There is one shorter (1.14 Å) and one longer (1.93 Å) Al(2)-Al(4) bond length. In the third Al site, Al(3) is bonded in a distorted single-bond geometry to one Al(4) and one Al(6) atom. The Al(3)-Al(4) bond length is 1.91 Å. The Al(3)-Al(6) bond length is 3.13 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Ti(2), one Al(3), one Al(6), and two equivalent Al(2) atoms. The Al(4)-Al(6) bond length is 2.02 Å. In the fifth Al site, Al(5) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(1), and one Al(6) atom. The Al(5)-Al(6) bond length is 3.04 Å. In the sixth Al site, Al(6) is bonded in a 7-coordinate geometry to one Ti(2), one Al(2), one Al(3), one Al(4), one Al(5), and two equivalent Al(6) atoms. Both Al(6)-Al(6) bond lengths are 2.79 Å.