data_Sc2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   2.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SiB
_chemical_formula_sum   'Sc2 Si1 B1'
_cell_volume   62.27
_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  Sc1  1  0.45  0.81  0.48  1.0
  Sc  Sc2  1  0.45  0.19  0.48  1.0
  Si  Si3  1  0.91  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sc2SiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   102.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SiB
_chemical_formula_sum   'Sc2 Si1 B1'
_cell_volume   62.27
_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  0.48  0.45  0.19  1.0
  Sc  Sc1  1  0.48  0.45  0.81  1.0
  Si  Si2  1  0.0  0.91  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sc Sc Si B
Sc2BSi crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent B(1), and two equivalent Si(1) atoms. Both Sc(1)-Sc(1) bond lengths are 2.96 Å. There is one shorter (1.78 Å) and one longer (2.86 Å) Sc(1)-Sc(2) bond length. There is one shorter (2.83 Å) and one longer (2.89 Å) Sc(1)-B(1) bond length. There is one shorter (2.54 Å) and one longer (2.60 Å) Sc(1)-Si(1) bond length. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and two equivalent B(1) atoms. There is one shorter (2.54 Å) and one longer (2.60 Å) Sc(2)-B(1) bond length. B(1) is bonded in a distorted single-bond geometry to two equivalent Sc(1), two equivalent Sc(2), and one Si(1) atom. The B(1)-Si(1) bond length is 0.44 Å. Si(1) is bonded in a single-bond geometry to two equivalent Sc(1) and one B(1) atom.