data_Hf5Ti3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.93
_cell_length_c   10.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Ti3
_chemical_formula_sum   'Hf5 Ti3'
_cell_volume   164.89
_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  0.46  0.09  1.0
  Hf  Hf1  1  0.56  0.46  0.02  1.0
  Hf  Hf2  1  0.0  0.46  0.33  1.0
  Hf  Hf3  1  0.56  0.0  0.86  1.0
  Hf  Hf4  1  0.56  0.0  0.43  1.0
  Ti  Ti5  1  0.56  0.46  0.67  1.0
  Ti  Ti6  1  0.0  0.0  0.14  1.0
  Ti  Ti7  1  0.0  0.0  0.82  1.0

data_Hf5Ti3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.93
_cell_length_c   10.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Ti3
_chemical_formula_sum   'Hf5 Ti3'
_cell_volume   164.89
_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  0.46  0.09  1.0
  Hf  Hf1  1  0.0  0.46  0.33  1.0
  Hf  Hf2  1  0.56  0.0  0.43  1.0
  Hf  Hf3  1  0.56  0.0  0.86  1.0
  Hf  Hf4  1  0.56  0.46  0.02  1.0
  Ti  Ti5  1  0.0  0.0  0.14  1.0
  Ti  Ti6  1  0.0  0.0  0.82  1.0
  Ti  Ti7  1  0.56  0.46  0.67  1.0

Hf Hf Hf Hf Hf Ti Ti Ti
Hf5Ti3 crystallizes in the triclinic P1 space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Hf(3), two equivalent Hf(2), and two equivalent Ti(2) atoms. The Hf(1)-Hf(3) bond length is 2.63 Å. There is one shorter (1.58 Å) and one longer (1.90 Å) Hf(1)-Hf(2) bond length. There is one shorter (2.34 Å) and one longer (2.69 Å) Hf(1)-Ti(2) bond length. In the second Hf site, Hf(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Hf(1) and one Ti(1) atom. The Hf(2)-Ti(1) bond length is 3.76 Å. In the third Hf site, Hf(3) is bonded in a 11-coordinate geometry to one Hf(1), two equivalent Hf(3), four equivalent Hf(5), two equivalent Ti(1), and two equivalent Ti(2) atoms. Both Hf(3)-Hf(3) bond lengths are 3.12 Å. There are a spread of Hf(3)-Hf(5) bond distances ranging from 2.87-3.33 Å. There is one shorter (3.82 Å) and one longer (3.97 Å) Hf(3)-Ti(1) bond length. There is one shorter (3.13 Å) and one longer (3.39 Å) Hf(3)-Ti(2) bond length. In the fourth Hf site, Hf(4) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) and two equivalent Ti(3) atoms. There is one shorter (3.10 Å) and one longer (3.37 Å) Hf(4)-Ti(1) bond length. There is one shorter (1.44 Å) and one longer (1.79 Å) Hf(4)-Ti(3) bond length. In the fifth Hf site, Hf(5) is bonded in a 10-coordinate geometry to two equivalent Hf(5), four equivalent Hf(3), two equivalent Ti(1), and two equivalent Ti(2) atoms. Both Hf(5)-Hf(5) bond lengths are 3.12 Å. There is one shorter (3.40 Å) and one longer (3.65 Å) Hf(5)-Ti(1) bond length. There is one shorter (3.46 Å) and one longer (3.62 Å) Hf(5)-Ti(2) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 13-coordinate geometry to one Hf(2), two equivalent Hf(3), two equivalent Hf(4), two equivalent Hf(5), two equivalent Ti(1), and four equivalent Ti(3) atoms. Both Ti(1)-Ti(1) bond lengths are 3.12 Å. There are a spread of Ti(1)-Ti(3) bond distances ranging from 3.15-3.57 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Hf(1), two equivalent Hf(3), and two equivalent Hf(5) atoms. In the third Ti site, Ti(3) is bonded in a bent 150 degrees geometry to two equivalent Hf(4) and four equivalent Ti(1) atoms.