data_HfTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2
_chemical_formula_sum   'Hf2 Ti4'
_cell_volume   114.55
_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
  Hf  Hf0  1  0.64  0.52  0.0  1.0
  Hf  Hf1  1  0.0  0.05  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.17  0.44  0.37  1.0
  Ti  Ti4  1  0.81  0.13  0.37  1.0
  Ti  Ti5  1  0.67  0.0  0.37  1.0

data_HfTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTi2
_chemical_formula_sum   'Hf2 Ti4'
_cell_volume   114.55
_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
  Hf  Hf0  1  0.0  0.64  0.52  1.0
  Hf  Hf1  1  0.0  0.0  0.05  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.37  0.17  0.44  1.0
  Ti  Ti4  1  0.37  0.67  0.0  1.0
  Ti  Ti5  1  0.37  0.81  0.13  1.0

Hf Hf Ti Ti Ti Ti
Ti2Hf crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Ti(1) and three equivalent Ti(2) atoms. The Hf(1)-Ti(1) bond length is 2.27 Å. There are a spread of Hf(1)-Ti(2) bond distances ranging from 2.91-3.78 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Ti(1) and two equivalent Ti(2) atoms. The Hf(2)-Ti(1) bond length is 0.26 Å. There is one shorter (2.52 Å) and one longer (3.49 Å) Hf(2)-Ti(2) bond length. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Hf(1) and one Hf(2) atom. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Hf(2), three equivalent Hf(1), one Ti(3), and one Ti(4) atom. The Ti(2)-Ti(3) bond length is 1.78 Å. The Ti(2)-Ti(4) bond length is 2.80 Å. In the third Ti site, Ti(3) is bonded in a 1-coordinate geometry to one Ti(2) and one Ti(4) atom. The Ti(3)-Ti(4) bond length is 0.72 Å. In the fourth Ti site, Ti(4) is bonded in a single-bond geometry to one Ti(2) and one Ti(3) atom.