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   164.9
_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  0.56  0.46  0.06  1.0
  Hf  Hf1  1  0.0  0.46  0.11  1.0
  Hf  Hf2  1  0.56  0.46  0.3  1.0
  Hf  Hf3  1  0.56  0.0  0.2  1.0
  Hf  Hf4  1  0.0  0.0  0.37  1.0
  Ti  Ti5  1  0.0  0.46  0.64  1.0
  Ti  Ti6  1  0.0  0.0  0.91  1.0
  Ti  Ti7  1  0.56  0.0  0.77  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   164.9
_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  0.37  1.0
  Hf  Hf1  1  0.0  0.46  0.11  1.0
  Hf  Hf2  1  0.56  0.0  0.2  1.0
  Hf  Hf3  1  0.56  0.46  0.06  1.0
  Hf  Hf4  1  0.56  0.46  0.3  1.0
  Ti  Ti5  1  0.0  0.0  0.91  1.0
  Ti  Ti6  1  0.0  0.46  0.64  1.0
  Ti  Ti7  1  0.56  0.0  0.77  1.0

Hf Hf Hf Hf Hf Ti Ti Ti
Hf5Ti3 is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted bent 150 degrees geometry to one Hf(3), two equivalent Hf(2), and two equivalent Hf(4) atoms. The Hf(1)-Hf(3) bond length is 2.62 Å. There is one shorter (1.47 Å) and one longer (1.82 Å) Hf(1)-Hf(2) bond length. There is one shorter (2.75 Å) and one longer (3.06 Å) Hf(1)-Hf(4) bond length. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to two equivalent Hf(1), two equivalent Hf(3), and four equivalent Hf(4) atoms. There is one shorter (2.50 Å) and one longer (2.72 Å) Hf(2)-Hf(3) bond length. There are a spread of Hf(2)-Hf(4) bond distances ranging from 2.85-3.32 Å. In the third Hf site, Hf(3) is bonded in a 13-coordinate geometry to one Hf(1), two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(4), four equivalent Hf(5), and two equivalent Ti(1) atoms. Both Hf(3)-Hf(3) bond lengths are 3.12 Å. There is one shorter (2.53 Å) and one longer (2.86 Å) Hf(3)-Hf(4) bond length. There are a spread of Hf(3)-Hf(5) bond distances ranging from 2.75-3.24 Å. There is one shorter (3.85 Å) and one longer (3.99 Å) Hf(3)-Ti(1) bond length. In the fourth Hf site, Hf(4) is bonded in a 14-coordinate geometry to two equivalent Hf(1), two equivalent Hf(3), two equivalent Hf(4), two equivalent Hf(5), four equivalent Hf(2), and two equivalent Ti(2) atoms. Both Hf(4)-Hf(4) bond lengths are 3.12 Å. There is one shorter (2.24 Å) and one longer (2.48 Å) Hf(4)-Hf(5) bond length. There is one shorter (3.48 Å) and one longer (3.64 Å) Hf(4)-Ti(2) bond length. In the fifth Hf site, Hf(5) is bonded in a 10-coordinate geometry to two equivalent Hf(4), two equivalent Hf(5), four equivalent Hf(3), and two equivalent Ti(1) atoms. Both Hf(5)-Hf(5) bond lengths are 3.12 Å. There is one shorter (3.70 Å) and one longer (3.93 Å) Hf(5)-Ti(1) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to two equivalent Hf(3), 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 3.00-3.45 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Hf(4) and two equivalent Ti(3) atoms. There is one shorter (2.02 Å) and one longer (2.28 Å) Ti(2)-Ti(3) bond length. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to two equivalent Ti(2) and four equivalent Ti(1) atoms.