data_ScAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.5
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlB2
_chemical_formula_sum   'Sc1 Al1 B2'
_cell_volume   54.65
_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
  Sc  Sc3  1  0.0  0.75  0.43  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.6  0.0  0.64  1.0
  B  B2  1  0.6  0.0  0.23  1.0

data_ScAlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.5
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlB2
_chemical_formula_sum   'Sc1 Al1 B2'
_cell_volume   54.65
_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
  Sc  Sc0  1  -0.0  0.75  0.43  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.6  0.0  0.23  1.0
  B  B3  1  0.6  0.0  0.64  1.0

Sc Al B B
Sc Al B B 0 3 - + o 0 2 - + o 1 3 - o o 1 2 - o - 2 3 o o o 
ScAlB2 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 2-coordinate geometry to one Al(1), one B(2), and three equivalent B(1) atoms. The Sc(1)-Al(1) bond length is 2.29 Å. The Sc(1)-B(2) bond length is 1.84 Å. There are a spread of Sc(1)-B(1) bond distances ranging from 1.84-3.08 Å. Al(1) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (2.16 Å) and one longer (2.61 Å) Al(1)-B(1) bond length. There is one shorter (1.69 Å) and one longer (2.24 Å) Al(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to three equivalent Sc(1), two equivalent Al(1), and one B(2) atom. The B(1)-B(2) bond length is 2.01 Å. In the second B site, B(2) is bonded in a 2-coordinate geometry to one Sc(1), two equivalent Al(1), and one B(1) atom.