data_BaLiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   144.35
_cell_angle_beta   144.35
_cell_angle_gamma   51.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiB
_chemical_formula_sum   'Ba1 Li1 B1'
_cell_volume   66.49
_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  0.0  0.0  0.68  1.0
  Li  Li2  1  0.0  0.0  0.45  1.0
  B  B0  1  0.0  0.0  0.35  1.0

data_BaLiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   115.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLiB
_chemical_formula_sum   'Ba2 Li2 B2'
_cell_volume   132.98
_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  0.18  0.5  0.68  1.0
  Li  Li1  2  0.45  0.0  0.45  1.0
  B  B2  2  0.35  0.0  0.35  1.0

Ba Li B
LiBaB crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiBaB clusters. Li(1) is bonded in a distorted single-bond geometry to one Ba(1) and one B(1) atom. The Li(1)-Ba(1) bond length is 1.35 Å. The Li(1)-B(1) bond length is 0.59 Å. Ba(1) is bonded in a single-bond geometry to one Li(1) atom. B(1) is bonded in a single-bond geometry to one Li(1) atom.