data_Hf3Ti4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti4
_chemical_formula_sum   'Hf3 Ti4'
_cell_volume   142.82
_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  0.93  0.0  0.41  1.0
  Hf  Hf1  1  0.54  0.53  0.41  1.0
  Hf  Hf2  1  0.46  0.53  0.41  1.0
  Ti  Ti3  1  0.0  0.0  0.6  1.0
  Ti  Ti4  1  0.0  0.0  0.22  1.0
  Ti  Ti5  1  0.0  0.38  0.0  1.0
  Ti  Ti6  1  0.93  0.69  0.0  1.0

data_Hf3Ti4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti4
_chemical_formula_sum   'Hf3 Ti4'
_cell_volume   142.82
_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  0.41  0.46  0.53  1.0
  Hf  Hf1  1  0.41  0.54  0.53  1.0
  Hf  Hf2  1  0.41  0.93  0.0  1.0
  Ti  Ti3  1  -0.0  -0.0  0.38  1.0
  Ti  Ti4  1  0.0  0.93  0.69  1.0
  Ti  Ti5  1  0.22  0.0  0.0  1.0
  Ti  Ti6  1  0.6  0.0  0.0  1.0

Hf Hf Hf Ti Ti Ti Ti
Hf Hf Hf Ti Ti Ti Ti 0 4 + o o 0 3 + o o 1 2 o o o 4 5 o o o 4 6 - - o 5 6 - o o 
Hf3Ti4 crystallizes in the triclinic P1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a bent 120 degrees geometry to one Ti(1), one Ti(2), and one Ti(3) atom. The Hf(1)-Ti(1) bond length is 1.00 Å. The Hf(1)-Ti(2) bond length is 1.00 Å. The Hf(1)-Ti(3) bond length is 2.83 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(3) and two equivalent Ti(4) atoms. The Hf(2)-Hf(3) bond length is 0.44 Å. There is one shorter (2.79 Å) and one longer (3.47 Å) Hf(2)-Ti(4) bond length. In the third Hf site, Hf(3) is bonded in a single-bond geometry to one Hf(2) and two equivalent Ti(3) atoms. There is one shorter (3.09 Å) and one longer (3.72 Å) Hf(3)-Ti(3) bond length. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Hf(1), one Ti(3), and one Ti(4) atom. The Ti(1)-Ti(3) bond length is 2.95 Å. The Ti(1)-Ti(4) bond length is 2.55 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Hf(1), one Ti(3), and one Ti(4) atom. The Ti(2)-Ti(3) bond length is 2.46 Å. The Ti(2)-Ti(4) bond length is 1.96 Å. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one Hf(1), two equivalent Hf(3), one Ti(1), one Ti(2), and one Ti(4) atom. The Ti(3)-Ti(4) bond length is 2.07 Å. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to two equivalent Hf(2), one Ti(1), one Ti(2), and one Ti(3) atom.