data_Hf2TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiMo
_chemical_formula_sum   'Hf2 Ti1 Mo1'
_cell_volume   76.8
_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  0.13  0.0  0.12  1.0
  Hf  Hf1  1  0.0  0.0  0.25  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.13  0.12  1.0

data_Hf2TiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   5.21
_cell_angle_alpha   114.1
_cell_angle_beta   114.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TiMo
_chemical_formula_sum   'Hf2 Ti1 Mo1'
_cell_volume   76.8
_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  0.75  0.0  0.75  1.0
  Hf  Hf1  1  0.88  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.13  0.0  1.0

Hf Hf Ti Mo
Hf2TiMo is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf2TiMo cluster. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Ti(1) atom. The Hf(1)-Ti(1) bond length is 0.53 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Mo(1) atom. The Hf(2)-Mo(1) bond length is 1.19 Å. Ti(1) is bonded in an L-shaped geometry to one Hf(1) and one Mo(1) atom. The Ti(1)-Mo(1) bond length is 0.53 Å. Mo(1) is bonded in a distorted single-bond geometry to one Hf(2) and one Ti(1) atom.