data_TiAlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlV
_chemical_formula_sum   'Ti3 Al3 V3'
_cell_volume   140.57
_cell_formula_units_Z   3
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  Ti3  1  0.15  0.0  0.44  1.0
  Ti  Ti4  1  0.92  0.86  0.44  1.0
  Ti  Ti5  1  0.68  0.63  0.44  1.0
  Al  Al0  1  0.0  0.33  0.44  1.0
  Al  Al1  1  0.75  0.17  0.44  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  V  V6  1  0.8  0.0  0.0  1.0
  V  V7  1  0.6  0.16  0.0  1.0
  V  V8  1  0.35  0.34  0.0  1.0

data_TiAlV
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlV
_chemical_formula_sum   'Ti3 Al3 V3'
_cell_volume   140.57
_cell_formula_units_Z   3
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  0.44  0.15  0.0  1.0
  Ti  Ti1  1  0.44  0.68  0.63  1.0
  Ti  Ti2  1  0.44  0.92  0.86  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.44  0.0  0.33  1.0
  Al  Al5  1  0.44  0.75  0.17  1.0
  V  V6  1  0.0  0.6  0.16  1.0
  V  V7  1  0.0  0.8  0.0  1.0
  V  V8  1  0.0  0.35  0.34  1.0

Ti Ti Ti Al Al Al V V V
Ti Ti Ti Al Al Al V V V 0 1 - - o 0 5 o o o 0 8 o o + 0 8 o o o 1 2 o o o 1 5 + + o 1 5 + + + 2 8 o o + 2 8 o o o 3 4 - o o 3 8 o o + 3 8 o o o 4 7 o o o 4 7 o o + 4 6 o o o 5 6 - o o 5 8 o o o 7 8 o o o 8 8 o o + 
TiAlV crystallizes in the triclinic P1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Ti(2), two equivalent V(3), and two equivalent Al(3) atoms. The Ti(1)-Ti(2) bond length is 1.48 Å. There is one shorter (2.55 Å) and one longer (2.73 Å) Ti(1)-V(3) bond length. There is one shorter (1.71 Å) and one longer (1.97 Å) Ti(1)-Al(3) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(3), two equivalent V(1), and two equivalent Al(3) atoms. The Ti(2)-Ti(3) bond length is 1.79 Å. There is one shorter (2.11 Å) and one longer (2.33 Å) Ti(2)-V(1) bond length. There is one shorter (1.56 Å) and one longer (1.84 Å) Ti(2)-Al(3) bond length. In the third Ti site, Ti(3) is bonded in a 1-coordinate geometry to one Ti(2) and two equivalent V(3) atoms. There is one shorter (2.67 Å) and one longer (2.84 Å) Ti(3)-V(3) bond length. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 1-coordinate geometry to two equivalent Ti(2), one Al(3), and two equivalent Al(2) atoms. The V(1)-Al(3) bond length is 1.48 Å. There is one shorter (1.95 Å) and one longer (2.18 Å) V(1)-Al(2) bond length. In the second V site, V(2) is bonded in a distorted water-like geometry to one V(3) and two equivalent Al(2) atoms. The V(2)-V(3) bond length is 2.79 Å. There is one shorter (1.70 Å) and one longer (1.96 Å) V(2)-Al(2) bond length. In the third V site, V(3) is bonded in a 10-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), one V(2), two equivalent V(3), one Al(3), and two equivalent Al(1) atoms. Both V(3)-V(3) bond lengths are 2.88 Å. The V(3)-Al(3) bond length is 2.58 Å. There is one shorter (2.90 Å) and one longer (3.06 Å) V(3)-Al(1) bond length. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to two equivalent V(3) and one Al(2) atom. The Al(1)-Al(2) bond length is 1.65 Å. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to two equivalent V(1), two equivalent V(2), and one Al(1) atom. In the third Al site, Al(3) is bonded in a 5-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), one V(1), and one V(3) atom.