The structure described by Ti3Al is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Ti(1)Ti12 cuboctahedra, corners with twelve equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent Ti(1)Ti12 cuboctahedra, edges with twelve equivalent Ti(2)Ti9Al3 cuboctahedra, faces with two equivalent Al(1)Ti6Al6 cuboctahedra, faces with six equivalent Ti(1)Ti12 cuboctahedra, and faces with twelve equivalent Ti(2)Ti9Al3 cuboctahedra. In the second Ti site, Ti(2) is bonded to three equivalent Ti(1), six equivalent Ti(2), and three equivalent Al(1) atoms to form TiTi9Al3 cuboctahedra that share corners with eighteen equivalent Ti(2)Ti9Al3 cuboctahedra, edges with six equivalent Ti(1)Ti12 cuboctahedra, edges with six equivalent Ti(2)Ti9Al3 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, faces with six equivalent Ti(1)Ti12 cuboctahedra, faces with six equivalent Al(1)Ti6Al6 cuboctahedra, and faces with eight equivalent Ti(2)Ti9Al3 cuboctahedra. Al(1) is bonded to six equivalent Ti(2) and six equivalent Al(1) atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, corners with twelve equivalent Ti(1)Ti12 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with twelve equivalent Ti(2)Ti9Al3 cuboctahedra, faces with two equivalent Ti(1)Ti12 cuboctahedra, faces with six equivalent Al(1)Ti6Al6 cuboctahedra, and faces with twelve equivalent Ti(2)Ti9Al3 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.928
_cell_length_b   2.928
_cell_length_c   9.226
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   68.481
_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  0.667  0.333  0.000  1.0
  Ti  Ti1  1  0.333  0.667  0.751  1.0
  Ti  Ti2  1  0.333  0.667  0.249  1.0
  Al  Al3  1  0.667  0.333  0.500  1.0
[/CIF]
.
The structure described by Ti3Al is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Ti(1)Ti12 cuboctahedra, corners with twelve equivalent Al(1)Ti6Al6 cuboctahedra, edges with six equivalent Ti(1)Ti12 cuboctahedra, edges with twelve equivalent Ti(2)Ti9Al3 cuboctahedra, faces with two equivalent Al(1)Ti6Al6 cuboctahedra, faces with six equivalent Ti(1)Ti12 cuboctahedra, and faces with twelve equivalent Ti(2)Ti9Al3 cuboctahedra. In the second Ti site, Ti(2) is bonded to three equivalent Ti(1), six equivalent Ti(2), and three equivalent Al(1) atoms to form TiTi9Al3 cuboctahedra that share corners with eighteen equivalent Ti(2)Ti9Al3 cuboctahedra, edges with six equivalent Ti(1)Ti12 cuboctahedra, edges with six equivalent Ti(2)Ti9Al3 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, faces with six equivalent Ti(1)Ti12 cuboctahedra, faces with six equivalent Al(1)Ti6Al6 cuboctahedra, and faces with eight equivalent Ti(2)Ti9Al3 cuboctahedra. Al(1) is bonded to six equivalent Ti(2) and six equivalent Al(1) atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent Al(1)Ti6Al6 cuboctahedra, corners with twelve equivalent Ti(1)Ti12 cuboctahedra, edges with six equivalent Al(1)Ti6Al6 cuboctahedra, edges with twelve equivalent Ti(2)Ti9Al3 cuboctahedra, faces with two equivalent Ti(1)Ti12 cuboctahedra, faces with six equivalent Al(1)Ti6Al6 cuboctahedra, and faces with twelve equivalent Ti(2)Ti9Al3 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.928
_cell_length_b   2.928
_cell_length_c   9.226
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   68.481
_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  0.667  0.333  0.000  1.0
  Ti  Ti1  1  0.333  0.667  0.751  1.0
  Ti  Ti2  1  0.333  0.667  0.249  1.0
  Al  Al3  1  0.667  0.333  0.500  1.0
[/CIF]
.