data_Hf2ScB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScB
_chemical_formula_sum   'Hf2 Sc1 B1'
_cell_volume   71.78
_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  Hf1  1  0.49  0.95  0.54  1.0
  Hf  Hf2  1  0.49  0.05  0.54  1.0
  Sc  Sc3  1  0.99  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Hf2ScB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   105.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScB
_chemical_formula_sum   'Hf2 Sc1 B1'
_cell_volume   71.78
_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  0.54  0.49  0.05  1.0
  Hf  Hf1  1  0.54  0.49  0.95  1.0
  Sc  Sc2  1  0.0  0.99  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Hf Hf Sc B
(Hf)2ScB is gamma nitrogen-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf cluster and one ScB cluster. In the Hf cluster, there are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2) atom. The Hf(1)-Hf(2) bond length is 0.44 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(1) atom. In the ScB cluster, Sc(1) is bonded in a single-bond geometry to one B(1) atom. The Sc(1)-B(1) bond length is 0.05 Å. B(1) is bonded in a single-bond geometry to one Sc(1) atom.