data_HfScB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScB
_chemical_formula_sum   'Hf1 Sc1 B1'
_cell_volume   57.73
_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  0.72  1.0  0.24  1.0
  Sc  Sc2  1  0.0  0.99  0.3  1.0
  B  B0  1  0.0  0.0  0.07  1.0

data_HfScB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.45
_cell_length_b   5.97
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfScB
_chemical_formula_sum   'Hf2 Sc2 B2'
_cell_volume   115.46
_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  0.22  0.5  0.24  1.0
  Sc  Sc1  2  0.0  0.0  0.3  1.0
  B  B2  2  0.5  0.5  0.07  1.0

Hf Sc B
Hf Sc B 0 1 + o o 0 2 + + o 1 2 o + o 
ScHfB crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScHfB cluster. Sc(1) is bonded in a 2-coordinate geometry to one Hf(1) and one B(1) atom. The Sc(1)-Hf(1) bond length is 1.00 Å. The Sc(1)-B(1) bond length is 1.29 Å. Hf(1) is bonded in a 2-coordinate geometry to one Sc(1) and one B(1) atom. The Hf(1)-B(1) bond length is 1.37 Å. B(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Hf(1) atom.