data_Ti4Al2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   2.98
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   106.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Al2V
_chemical_formula_sum   'Ti8 Al4 V2'
_cell_volume   232.76
_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  Ti4  1  0.27  0.24  0.12  1.0
  Ti  Ti5  1  0.22  0.75  0.34  1.0
  Ti  Ti6  1  0.16  0.24  0.66  1.0
  Ti  Ti7  1  0.33  0.75  0.79  1.0
  Ti  Ti8  1  0.18  0.24  0.06  1.0
  Ti  Ti9  1  0.31  0.75  0.39  1.0
  Ti  Ti10  1  0.57  0.24  0.17  1.0
  Ti  Ti11  1  0.92  0.75  0.28  1.0
  Al  Al0  1  0.05  0.24  0.13  1.0
  Al  Al1  1  0.44  0.75  0.32  1.0
  Al  Al2  1  0.93  0.24  0.57  1.0
  Al  Al3  1  0.56  0.75  0.88  1.0
  V  V12  1  0.48  0.75  0.38  1.0
  V  V13  1  0.01  0.24  0.07  1.0

data_Ti4Al2V
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   8.26
_cell_length_b   2.98
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   106.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   Ti4Al2V
_chemical_formula_sum   'Ti8 Al4 V2'
_cell_volume   232.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  0.03  0.25  0.89  1.0
  Ti  Ti1  2  0.07  0.75  0.16  1.0
  Ti  Ti2  2  0.08  0.75  0.57  1.0
  Ti  Ti3  2  0.33  0.25  0.95  1.0
  Al  Al4  2  0.2  0.75  0.09  1.0
  Al  Al5  2  0.32  0.75  0.66  1.0
  V  V6  2  0.24  0.75  0.16  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Al Al Al Al V V
Ti4VAl2 crystallizes in the triclinic P-1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ti(3) and one Ti(4) atom. The Ti(1)-Ti(3) bond length is 0.80 Å. The Ti(1)-Ti(4) bond length is 2.37 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Al(2) atom. There is one shorter (2.19 Å) and one longer (2.23 Å) Ti(2)-Ti(2) bond length. The Ti(2)-Al(2) bond length is 1.89 Å. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Ti(1), one V(1), and one Al(1) atom. The Ti(3)-V(1) bond length is 1.45 Å. The Ti(3)-Al(1) bond length is 1.45 Å. In the fourth Ti site, Ti(4) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(4), two equivalent Al(1), and two equivalent Al(2) atoms. There are a spread of Ti(4)-Ti(4) bond distances ranging from 2.98-3.15 Å. There is one shorter (2.47 Å) and one longer (2.50 Å) Ti(4)-Al(1) bond length. There is one shorter (3.20 Å) and one longer (3.23 Å) Ti(4)-Al(2) bond length. V(1) is bonded in a single-bond geometry to one Ti(3) and one Al(1) atom. The V(1)-Al(1) bond length is 0.61 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Ti(3), two equivalent Ti(4), and one V(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Ti(2) and two equivalent Ti(4) atoms.