data_Hf2Ti3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57
_cell_length_b   5.7
_cell_length_c   8.63
_cell_angle_alpha   59.67
_cell_angle_beta   40.51
_cell_angle_gamma   79.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ti3
_chemical_formula_sum   'Hf4 Ti6'
_cell_volume   194.12
_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  0.05  0.83  0.45  1.0
  Hf  Hf1  1  0.92  0.27  0.45  1.0
  Hf  Hf2  1  0.54  0.74  0.06  1.0
  Hf  Hf3  1  0.43  0.36  0.06  1.0
  Ti  Ti4  1  0.63  0.61  0.12  1.0
  Ti  Ti5  1  0.34  0.49  0.12  1.0
  Ti  Ti6  1  0.12  0.02  0.5  1.0
  Ti  Ti7  1  0.83  0.13  0.5  1.0
  Ti  Ti8  1  0.98  0.05  0.44  1.0
  Ti  Ti9  1  0.49  0.53  0.3  1.0

data_Hf2Ti3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.52
_cell_length_b   5.7
_cell_length_c   7.57
_cell_angle_alpha   79.82
_cell_angle_beta   68.61
_cell_angle_gamma   61.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ti3
_chemical_formula_sum   'Hf4 Ti6'
_cell_volume   194.12
_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  0.17  0.28  0.51  1.0
  Hf  Hf1  1  0.26  0.81  0.39  1.0
  Hf  Hf2  1  0.64  0.42  0.51  1.0
  Hf  Hf3  1  0.73  0.71  0.63  1.0
  Ti  Ti4  1  0.39  0.72  0.25  1.0
  Ti  Ti5  1  0.47  0.83  0.21  1.0
  Ti  Ti6  1  0.51  0.61  0.54  1.0
  Ti  Ti7  1  0.87  0.63  0.67  1.0
  Ti  Ti8  1  0.95  0.49  0.57  1.0
  Ti  Ti9  1  0.98  0.52  0.38  1.0

Hf Hf Hf Hf Ti Ti Ti Ti Ti Ti
Hf2Ti3 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf2Ti3 cluster. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Ti(3) and one Ti(5) atom. The Hf(1)-Ti(3) bond length is 1.67 Å. The Hf(1)-Ti(5) bond length is 1.26 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Ti(2), one Ti(4), and one Ti(5) atom. The Hf(2)-Ti(2) bond length is 1.95 Å. The Hf(2)-Ti(4) bond length is 0.80 Å. The Hf(2)-Ti(5) bond length is 1.26 Å. In the third Hf site, Hf(3) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), and one Ti(6) atom. The Hf(3)-Ti(1) bond length is 1.10 Å. The Hf(3)-Ti(2) bond length is 1.91 Å. The Hf(3)-Ti(6) bond length is 1.52 Å. In the fourth Hf site, Hf(4) is bonded in a single-bond geometry to one Ti(2) and one Ti(3) atom. The Hf(4)-Ti(2) bond length is 1.00 Å. The Hf(4)-Ti(3) bond length is 2.05 Å. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Hf(3) and one Ti(6) atom. The Ti(1)-Ti(6) bond length is 0.86 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one Hf(2), one Hf(3), and one Hf(4) atom. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(4), and one Ti(5) atom. The Ti(3)-Ti(5) bond length is 1.40 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Hf(2) and one Ti(5) atom. The Ti(4)-Ti(5) bond length is 0.99 Å. In the fifth Ti site, Ti(5) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(2), one Ti(3), and one Ti(4) atom. In the sixth Ti site, Ti(6) is bonded in a 2-coordinate geometry to one Hf(3) and one Ti(1) atom.