data_Sc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   6.55
_cell_angle_alpha   108.9
_cell_angle_beta   108.9
_cell_angle_gamma   30.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2B
_chemical_formula_sum   'Sc4 B2'
_cell_volume   101.95
_cell_formula_units_Z   2
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
  Sc  Sc2  1  0.33  0.0  0.46  1.0
  Sc  Sc3  1  0.52  0.0  0.71  1.0
  Sc  Sc4  1  0.18  0.0  0.3  1.0
  Sc  Sc5  1  0.66  0.0  0.87  1.0
  B  B0  1  0.22  0.0  0.76  1.0
  B  B1  1  0.63  0.0  0.41  1.0

data_Sc2B
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.99
_cell_length_b   5.72
_cell_length_c   6.55
_cell_angle_alpha   108.9
_cell_angle_beta   90.0
_cell_angle_gamma   105.15
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc2B
_chemical_formula_sum   'Sc4 B2'
_cell_volume   101.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Sc  Sc0  2  0.0  0.26  0.71  1.0
  Sc  Sc1  2  0.0  0.41  0.88  1.0
  B  B2  2  0.0  0.29  0.17  1.0

Sc Sc Sc Sc B B
Sc2B crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Sc2B cluster. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), and two equivalent B(1) atoms. The Sc(1)-Sc(1) bond length is 1.64 Å. The Sc(1)-Sc(2) bond length is 1.12 Å. There is one shorter (1.85 Å) and one longer (2.24 Å) Sc(1)-B(1) bond length. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Sc(1) atom. B(1) is bonded in a distorted single-bond geometry to two equivalent Sc(1) atoms.