data_LiNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   4.14
_cell_angle_alpha   113.88
_cell_angle_beta   113.88
_cell_angle_gamma   36.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2B
_chemical_formula_sum   'Li1 Nb2 B1'
_cell_volume   55.28
_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
  Li  Li1  1  0.11  0.0  0.11  1.0
  Nb  Nb2  1  0.7  0.0  0.72  1.0
  Nb  Nb3  1  0.72  0.0  0.61  1.0
  B  B0  1  0.85  0.0  0.92  1.0

data_LiNb2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.14
_cell_length_c   5.0
_cell_angle_alpha   113.88
_cell_angle_beta   108.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2B
_chemical_formula_sum   'Li1 Nb2 B1'
_cell_volume   55.28
_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
  Li  Li0  1  0.0  0.11  0.11  1.0
  Nb  Nb1  1  0.0  0.61  0.72  1.0
  Nb  Nb2  1  0.0  0.72  0.7  1.0
  B  B3  1  0.0  0.92  0.85  1.0

Li Nb Nb B
LiNb2B crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiNb2B cluster. Li(1) is bonded in a single-bond geometry to one B(1) atom. The Li(1)-B(1) bond length is 1.23 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a bent 120 degrees geometry to one Nb(2) and one B(1) atom. The Nb(1)-Nb(2) bond length is 0.52 Å. The Nb(1)-B(1) bond length is 0.86 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Nb(1) atom. B(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Nb(1) atom.