data_Hf5Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Ti
_chemical_formula_sum   'Hf5 Ti1'
_cell_volume   129.92
_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  0.7  0.0  0.5  1.0
  Hf  Hf1  1  0.89  0.54  0.5  1.0
  Hf  Hf2  1  0.15  0.2  0.5  1.0
  Hf  Hf3  1  0.74  0.58  0.0  1.0
  Hf  Hf4  1  0.0  0.16  0.0  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0

data_Hf5Ti
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.48
_cell_length_b   4.99
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hf5Ti
_chemical_formula_sum   'Hf5 Ti1'
_cell_volume   129.92
_cell_formula_units_Z   1
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  1  0.0  0.0  0.16  1.0
  Hf  Hf1  1  0.15  0.5  0.2  1.0
  Hf  Hf2  1  0.7  0.5  0.0  1.0
  Hf  Hf3  1  0.74  0.0  0.58  1.0
  Hf  Hf4  1  0.89  0.5  0.54  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0

Hf Hf Hf Hf Hf Ti
Hf Hf Hf Hf Hf Ti 0 1 o o o 0 1 o - o 0 2 + o o 1 3 o o o 1 3 o o + 1 2 + + o 1 2 + o o 2 5 o o o 2 5 o o + 2 4 o o o 2 4 o o + 3 5 + + o 4 5 o o o 
Hf5Ti crystallizes in the triclinic P1 space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(3) and three equivalent Hf(2) atoms. The Hf(1)-Hf(3) bond length is 2.13 Å. There are a spread of Hf(1)-Hf(2) bond distances ranging from 2.61-3.86 Å. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to two equivalent Hf(4), two equivalent Hf(5), three equivalent Hf(1), three equivalent Hf(3), and two equivalent Ti(1) atoms. There is one shorter (2.65 Å) and one longer (2.69 Å) Hf(2)-Hf(4) bond length. There is one shorter (3.47 Å) and one longer (3.49 Å) Hf(2)-Hf(5) bond length. There are a spread of Hf(2)-Hf(3) bond distances ranging from 2.84-3.52 Å. There is one shorter (3.36 Å) and one longer (3.39 Å) Hf(2)-Ti(1) bond length. In the third Hf site, Hf(3) is bonded in a 1-coordinate geometry to one Hf(1) and three equivalent Hf(2) atoms. In the fourth Hf site, Hf(4) is bonded in a distorted single-bond geometry to two equivalent Hf(2) and one Ti(1) atom. The Hf(4)-Ti(1) bond length is 2.00 Å. In the fifth Hf site, Hf(5) is bonded in a single-bond geometry to two equivalent Hf(2) and one Ti(1) atom. The Hf(5)-Ti(1) bond length is 0.90 Å. Ti(1) is bonded in a distorted single-bond geometry to one Hf(4), one Hf(5), and two equivalent Hf(2) atoms.