data_TiAl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2V
_chemical_formula_sum   'Ti2 Al4 V2'
_cell_volume   128.7
_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  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.0  0.0  0.88  1.0
  Al  Al0  1  0.0  0.53  0.57  1.0
  Al  Al1  1  0.19  0.26  0.69  1.0
  Al  Al2  1  0.19  0.26  0.19  1.0
  Al  Al3  1  0.0  0.53  0.07  1.0
  V  V6  1  0.0  0.53  0.94  1.0
  V  V7  1  0.19  0.26  0.82  1.0

data_TiAl2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2V
_chemical_formula_sum   'Ti2 Al4 V2'
_cell_volume   128.7
_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  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.88  1.0
  Al  Al2  1  0.0  0.53  0.07  1.0
  Al  Al3  1  0.0  0.53  0.57  1.0
  Al  Al4  1  0.19  0.26  0.19  1.0
  Al  Al5  1  0.19  0.26  0.69  1.0
  V  V6  1  0.0  0.53  0.94  1.0
  V  V7  1  0.19  0.26  0.82  1.0

Ti Ti Al Al Al Al V V
Ti Ti Al Al Al Al V V 0 1 o o - 0 4 o o o 1 7 o o o 2 3 o o o 3 7 o o o 4 5 o o o 5 6 o o - 
TiVAl2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiVAl2 cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ti(2) and one Al(3) atom. The Ti(1)-Ti(2) bond length is 0.92 Å. The Ti(1)-Al(3) bond length is 1.79 Å. In the second Ti site, Ti(2) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one V(2) atom. The Ti(2)-V(2) bond length is 1.13 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one Al(4) atom. The V(1)-Al(4) bond length is 1.01 Å. In the second V site, V(2) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one Al(2) atom. The V(2)-Al(2) bond length is 1.01 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Al(2) atom. The Al(1)-Al(2) bond length is 1.95 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one V(2) and one Al(1) atom. In the third Al site, Al(3) is bonded in a 2-coordinate geometry to one Ti(1) and one Al(4) atom. The Al(3)-Al(4) bond length is 1.95 Å. In the fourth Al site, Al(4) is bonded in a single-bond geometry to one V(1) and one Al(3) atom.