data_Hf2ScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.37
_cell_length_b   10.37
_cell_length_c   10.37
_cell_angle_alpha   17.32
_cell_angle_beta   17.32
_cell_angle_gamma   17.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScTi
_chemical_formula_sum   'Hf2 Sc1 Ti1'
_cell_volume   86.18
_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  0.0  0.0  0.11  1.0
  Hf  Hf1  1  0.0  0.0  0.52  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.32  1.0

data_Hf2ScTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   3.12
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   100.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ScTi
_chemical_formula_sum   'Hf4 Sc2 Ti2'
_cell_volume   172.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.48  1.0
  Hf  Hf1  2  0.0  0.0  0.89  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  Ti  Ti3  2  0.0  0.0  0.68  1.0

Hf Hf Sc Ti
ScHf2Ti is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ScHf2Ti clusters. Sc(1) is bonded in a single-bond geometry to one Hf(1) atom. The Sc(1)-Hf(1) bond length is 1.17 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted linear geometry to one Sc(1) and one Ti(1) atom. The Hf(1)-Ti(1) bond length is 2.11 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 2.11 Å. Ti(1) is bonded in a linear geometry to one Hf(1) and one Hf(2) atom.