data_Hf2TiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.51
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   103.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiRe
_chemical_formula_sum   'Hf2 Ti1 Re1'
_cell_volume   74.53
_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  0.69  0.26  0.45  1.0
  Hf  Hf1  1  0.96  0.26  0.08  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.82  0.0  0.77  1.0

data_Hf2TiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.51
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   103.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiRe
_chemical_formula_sum   'Hf2 Ti1 Re1'
_cell_volume   74.53
_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  0.69  0.26  0.45  1.0
  Hf  Hf1  1  0.96  0.26  0.08  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.82  0.0  0.77  1.0

Hf Hf Ti Re
Hf Hf Ti Re 0 3 o o o 0 1 o o o 1 2 + o o 2 3 - o - 
Hf2TiRe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf2TiRe cluster. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Re(1) atom. The Hf(1)-Re(1) bond length is 2.09 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Ti(1) atom. The Hf(2)-Ti(1) bond length is 1.26 Å. Ti(1) is bonded in a water-like geometry to one Hf(2) and one Re(1) atom. The Ti(1)-Re(1) bond length is 1.31 Å. Re(1) is bonded in a distorted bent 150 degrees geometry to one Hf(1) and one Ti(1) atom.