data_BaSc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2B
_chemical_formula_sum   'Ba1 Sc2 B1'
_cell_volume   90.52
_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
  Ba  Ba1  1  0.26  0.26  0.0  1.0
  Sc  Sc2  1  0.26  0.0  0.22  1.0
  Sc  Sc3  1  0.0  0.26  0.22  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaSc2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSc2B
_chemical_formula_sum   'Ba2 Sc4 B2'
_cell_volume   181.04
_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
  Ba  Ba0  2  0.26  0.0  0.0  1.0
  Sc  Sc1  4  0.13  0.13  0.22  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Ba Sc Sc B
Ba Sc Sc B 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
BaSc2B is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaSc2B clusters. Ba(1) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one B(1) atom. Both Ba(1)-Sc(1) bond lengths are 1.52 Å. The Ba(1)-B(1) bond length is 1.65 Å. Sc(1) is bonded in a 2-coordinate geometry to one Ba(1) and one B(1) atom. The Sc(1)-B(1) bond length is 1.52 Å. B(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Sc(1) atoms.