data_Hf3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.96
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti
_chemical_formula_sum   'Hf6 Ti2'
_cell_volume   169.99
_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  0.58  0.0  0.92  1.0
  Hf  Hf1  1  0.0  0.0  0.12  1.0
  Hf  Hf2  1  0.58  0.0  0.43  1.0
  Hf  Hf3  1  0.0  0.48  0.94  1.0
  Hf  Hf4  1  0.0  0.48  0.44  1.0
  Hf  Hf5  1  0.58  0.48  0.75  1.0
  Ti  Ti6  1  0.0  0.0  0.63  1.0
  Ti  Ti7  1  0.58  0.48  0.24  1.0

data_Hf3Ti
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.15
_cell_length_b   4.96
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Ti
_chemical_formula_sum   'Hf6 Ti2'
_cell_volume   169.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.29  0.24  0.32  1.0
  Hf  Hf1  2  0.29  0.76  0.49  1.0
  Hf  Hf2  2  0.29  0.76  0.99  1.0
  Ti  Ti3  2  0.29  0.24  0.81  1.0

Hf Hf Hf Hf Hf Hf Ti Ti
Hf Hf Hf Hf Hf Hf Ti Ti 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 1 o o + 0 1 + o + 0 0 + o o 0 5 o - o 0 5 o o o 0 6 + o o 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 1 + o o 1 3 o - - 1 3 o o - 2 4 o - o 2 4 o o o 2 4 + - o 2 4 + o o 2 6 o o o 2 6 + o o 2 2 + o o 2 7 o - o 2 7 o o o 3 5 - o o 3 5 o o o 3 3 + o o 3 7 - o + 4 7 - o o 4 7 o o o 4 4 + o o 4 6 o o o 4 6 o + o 5 6 o o o 5 6 o + o 5 6 + o o 5 6 + + o 5 5 + o o 6 6 + o o 7 7 + o o 
Hf3Ti crystallizes in the triclinic P-1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Hf(2), six equivalent Hf(1), and two equivalent Ti(1) atoms to form a mixture of distorted face, corner, and edge-sharing HfHf10Ti2 cuboctahedra. There are a spread of Hf(1)-Hf(2) bond distances ranging from 2.51-3.19 Å. There are a spread of Hf(1)-Hf(1) bond distances ranging from 2.75-3.16 Å. There is one shorter (3.47 Å) and one longer (3.68 Å) Hf(1)-Ti(1) bond length. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to two equivalent Hf(2), two equivalent Hf(3), four equivalent Hf(1), and four equivalent Ti(1) atoms. Both Hf(2)-Hf(2) bond lengths are 3.15 Å. There is one shorter (3.62 Å) and one longer (3.82 Å) Hf(2)-Hf(3) bond length. There are a spread of Hf(2)-Ti(1) bond distances ranging from 3.04-3.41 Å. In the third Hf site, Hf(3) is bonded in a 2-coordinate geometry to two equivalent Hf(2) and four equivalent Ti(1) atoms. There are a spread of Hf(3)-Ti(1) bond distances ranging from 2.55-3.29 Å. Ti(1) is bonded in a 12-coordinate geometry to two equivalent Hf(1), four equivalent Hf(2), four equivalent Hf(3), and two equivalent Ti(1) atoms. Both Ti(1)-Ti(1) bond lengths are 3.15 Å.