data_Ti2(AlV)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2(AlV)3
_chemical_formula_sum   'Ti4 Al6 V6'
_cell_volume   252.04
_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  0.74  0.16  0.6  1.0
  Ti  Ti7  1  0.0  0.32  0.0  1.0
  Ti  Ti8  1  0.0  0.32  0.6  1.0
  Ti  Ti9  1  0.74  0.16  0.0  1.0
  Al  Al0  1  0.15  0.94  0.9  1.0
  Al  Al1  1  0.89  0.54  0.9  1.0
  Al  Al2  1  0.71  0.0  0.9  1.0
  Al  Al3  1  0.11  0.54  0.3  1.0
  Al  Al4  1  0.85  0.94  0.3  1.0
  Al  Al5  1  0.77  0.0  0.3  1.0
  V  V10  1  0.5  0.59  0.9  1.0
  V  V11  1  0.24  0.88  0.9  1.0
  V  V12  1  1.0  0.0  0.9  1.0
  V  V13  1  0.76  0.88  0.3  1.0
  V  V14  1  0.5  0.59  0.3  1.0
  V  V15  1  0.48  0.0  0.3  1.0

data_Ti2(AlV)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.2
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2(AlV)3
_chemical_formula_sum   'Ti4 Al6 V6'
_cell_volume   252.04
_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  0.0  0.32  1.0
  Ti  Ti1  1  0.0  0.74  0.16  1.0
  Ti  Ti2  1  0.6  0.0  0.32  1.0
  Ti  Ti3  1  0.6  0.74  0.16  1.0
  Al  Al4  1  0.3  0.11  0.54  1.0
  Al  Al5  1  0.3  0.77  0.0  1.0
  Al  Al6  1  0.3  0.85  0.94  1.0
  Al  Al7  1  0.9  0.15  0.94  1.0
  Al  Al8  1  0.9  0.71  0.0  1.0
  Al  Al9  1  0.9  0.89  0.54  1.0
  V  V10  1  0.3  0.48  0.0  1.0
  V  V11  1  0.3  0.5  0.59  1.0
  V  V12  1  0.3  0.76  0.88  1.0
  V  V13  1  0.9  0.24  0.88  1.0
  V  V14  1  0.9  0.5  0.59  1.0
  V  V15  1  0.9  1.0  0.0  1.0

Ti Ti Ti Ti Al Al Al Al Al Al V V V V V V
Ti2(VAl)3 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to one Ti(3), one V(6), one Al(3), and one Al(6) atom. The Ti(1)-Ti(3) bond length is 1.70 Å. The Ti(1)-V(6) bond length is 2.29 Å. The Ti(1)-Al(3) bond length is 1.91 Å. The Ti(1)-Al(6) bond length is 2.06 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Ti(3), one Ti(4), one V(3), one Al(2), and one Al(4) atom. The Ti(2)-Ti(3) bond length is 2.07 Å. The Ti(2)-Ti(4) bond length is 1.70 Å. The Ti(2)-V(3) bond length is 2.41 Å. The Ti(2)-Al(2) bond length is 2.24 Å. The Ti(2)-Al(4) bond length is 2.11 Å. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Al(4) atom. The Ti(3)-Al(4) bond length is 2.11 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Ti(2), one V(6), and one Al(3) atom. The Ti(4)-V(6) bond length is 2.29 Å. The Ti(4)-Al(3) bond length is 1.19 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one V(5) and one Al(3) atom. The V(1)-V(5) bond length is 2.07 Å. The V(1)-Al(3) bond length is 2.63 Å. In the second V site, V(2) is bonded in a single-bond geometry to one V(6) and one Al(1) atom. The V(2)-V(6) bond length is 2.59 Å. The V(2)-Al(1) bond length is 1.00 Å. In the third V site, V(3) is bonded in a 1-coordinate geometry to one Ti(2) and one Al(1) atom. The V(3)-Al(1) bond length is 1.41 Å. In the fourth V site, V(4) is bonded in a 2-coordinate geometry to one V(5), one Al(5), and one Al(6) atom. The V(4)-V(5) bond length is 2.06 Å. The V(4)-Al(5) bond length is 0.62 Å. The V(4)-Al(6) bond length is 0.83 Å. In the fifth V site, V(5) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one Al(4) atom. The V(5)-Al(4) bond length is 2.68 Å. In the sixth V site, V(6) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(4), one V(2), and one Al(6) atom. The V(6)-Al(6) bond length is 2.17 Å. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a linear geometry to one V(2) and one V(3) atom. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Ti(2) atom. In the third Al site, Al(3) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(4), and one V(1) atom. In the fourth Al site, Al(4) is bonded in a 2-coordinate geometry to one Ti(2), one Ti(3), and one V(5) atom. In the fifth Al site, Al(5) is bonded in a 2-coordinate geometry to one V(4) and one Al(6) atom. The Al(5)-Al(6) bond length is 0.90 Å. In the sixth Al site, Al(6) is bonded in a 1-coordinate geometry to one Ti(1), one V(4), one V(6), and one Al(5) atom.