data_ScB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   130.2
_cell_angle_beta   130.2
_cell_angle_gamma   73.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2
_chemical_formula_sum   'Sc2 B4'
_cell_volume   65.85
_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  Sc4  1  0.0  0.0  0.87  1.0
  Sc  Sc5  1  0.0  0.0  0.96  1.0
  B  B0  1  0.66  0.39  0.0  1.0
  B  B1  1  0.39  0.66  0.91  1.0
  B  B2  1  0.71  0.66  0.0  1.0
  B  B3  1  0.34  0.39  0.91  1.0

data_ScB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   4.87
_cell_angle_alpha   114.9
_cell_angle_beta   114.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScB2
_chemical_formula_sum   'Sc2 B4'
_cell_volume   65.85
_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  Sc0  1  0.87  0.87  0.87  1.0
  Sc  Sc1  1  0.96  0.96  0.96  1.0
  B  B2  1  0.26  0.52  0.86  1.0
  B  B3  1  0.34  0.29  0.63  1.0
  B  B4  1  0.52  0.57  0.18  1.0
  B  B5  1  0.61  0.34  0.95  1.0

Sc Sc B B B B
ScB2 crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Sc(2), one B(3), one B(4), two equivalent B(1), and two equivalent B(2) atoms. The Sc(1)-Sc(2) bond length is 0.42 Å. The Sc(1)-B(3) bond length is 2.69 Å. The Sc(1)-B(4) bond length is 2.72 Å. There is one shorter (2.19 Å) and one longer (2.66 Å) Sc(1)-B(1) bond length. There is one shorter (2.14 Å) and one longer (2.88 Å) Sc(1)-B(2) bond length. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Sc(1), one B(1), one B(3), and two equivalent B(2) atoms. The Sc(2)-B(1) bond length is 2.14 Å. The Sc(2)-B(3) bond length is 2.66 Å. There is one shorter (2.17 Å) and one longer (2.90 Å) Sc(2)-B(2) bond length. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one Sc(2), two equivalent Sc(1), one B(2), one B(3), and one B(4) atom. The B(1)-B(2) bond length is 1.59 Å. The B(1)-B(3) bond length is 1.38 Å. The B(1)-B(4) bond length is 1.30 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one B(1), one B(3), and one B(4) atom. The B(2)-B(3) bond length is 1.30 Å. The B(2)-B(4) bond length is 1.38 Å. In the third B site, B(3) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), one B(1), and one B(2) atom. In the fourth B site, B(4) is bonded in a 3-coordinate geometry to one Sc(1), one B(1), and one B(2) atom.