data_TiAl4V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl4V
_chemical_formula_sum   'Ti1 Al4 V1'
_cell_volume   92.7
_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  Ti4  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.49  0.69  0.49  1.0
  Al  Al1  1  0.69  0.49  0.49  1.0
  Al  Al2  1  0.69  0.69  0.69  1.0
  Al  Al3  1  0.49  0.49  0.69  1.0
  V  V5  1  0.39  0.39  0.39  1.0

data_TiAl4V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiAl4V
_chemical_formula_sum   'Ti3 Al12 V3'
_cell_volume   278.11
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Al  Al1  9  0.07  0.13  0.44  1.0
  Al  Al2  3  0.0  0.0  0.31  1.0
  V  V3  3  0.0  0.0  0.61  1.0

Ti Al Al Al Al V
TiVAl4 crystallizes in the trigonal R3m space group. Ti(1) is bonded to three equivalent V(1), three equivalent Al(2), and six equivalent Al(1) atoms to form distorted TiAl9V3 cuboctahedra that share corners with three equivalent V(1)Ti3Al9 cuboctahedra, edges with three equivalent V(1)Ti3Al9 cuboctahedra, faces with three equivalent V(1)Ti3Al9 cuboctahedra, and faces with six equivalent Ti(1)Al9V3 cuboctahedra. All Ti(1)-V(1) bond lengths are 3.01 Å. All Ti(1)-Al(2) bond lengths are 2.95 Å. All Ti(1)-Al(1) bond lengths are 3.00 Å. V(1) is bonded to three equivalent Ti(1), three equivalent Al(2), and six equivalent Al(1) atoms to form distorted VTi3Al9 cuboctahedra that share corners with three equivalent Ti(1)Al9V3 cuboctahedra, corners with six equivalent V(1)Ti3Al9 cuboctahedra, edges with three equivalent Ti(1)Al9V3 cuboctahedra, edges with six equivalent V(1)Ti3Al9 cuboctahedra, and faces with three equivalent Ti(1)Al9V3 cuboctahedra. All V(1)-Al(2) bond lengths are 2.95 Å. There are three shorter (2.20 Å) and three longer (3.10 Å) V(1)-Al(1) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1), two equivalent V(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.77 Å. Both Al(1)-Al(1) bond lengths are 1.02 Å. In the second Al site, Al(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent V(1), and three equivalent Al(1) atoms.