data_HfTaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   144.38
_cell_angle_beta   129.43
_cell_angle_gamma   63.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaTi2
_chemical_formula_sum   'Hf1 Ta1 Ti2'
_cell_volume   74.14
_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
  Hf  Hf0  1  0.0  0.0  0.69  1.0
  Ta  Ta1  1  0.0  0.35  0.44  1.0
  Ti  Ti2  1  0.0  0.0  0.32  1.0
  Ti  Ti3  1  0.68  0.0  0.28  1.0

data_HfTaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.7
_cell_length_c   5.5
_cell_angle_alpha   115.28
_cell_angle_beta   107.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaTi2
_chemical_formula_sum   'Hf1 Ta1 Ti2'
_cell_volume   74.14
_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
  Hf  Hf0  1  0.31  0.31  0.31  1.0
  Ta  Ta1  1  0.56  0.91  0.91  1.0
  Ti  Ti2  1  0.4  0.72  0.4  1.0
  Ti  Ti3  1  0.68  0.68  0.68  1.0

Hf Ta Ti Ti
HfTi2Ta crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Ti(2), and two equivalent Ta(1) atoms. The Hf(1)-Ti(1) bond length is 2.08 Å. There is one shorter (1.77 Å) and one longer (3.03 Å) Hf(1)-Ti(2) bond length. There is one shorter (2.57 Å) and one longer (2.77 Å) Hf(1)-Ta(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Hf(1), one Ti(2), and one Ta(1) atom. The Ti(1)-Ti(2) bond length is 1.64 Å. The Ti(1)-Ta(1) bond length is 1.43 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Hf(1) and one Ti(1) atom. Ta(1) is bonded in a 1-coordinate geometry to two equivalent Hf(1) and one Ti(1) atom.