data_LiB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.07
_cell_length_b   2.8
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB3
_chemical_formula_sum   'Li1 B3'
_cell_volume   28.89
_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  Li3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.03  0.4  0.39  1.0
  B  B1  1  0.0  0.0  0.5  1.0
  B  B2  1  0.03  0.4  0.61  1.0

data_LiB3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.07
_cell_length_b   5.0
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiB3
_chemical_formula_sum   'Li1 B3'
_cell_volume   28.89
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  B  B1  2  0.03  0.39  0.4  1.0
  B  B2  1  0.0  0.5  0.0  1.0

Li B B B
Li B B B 0 0 + o o 0 3 o - - 0 3 o o - 0 1 o - o 0 1 o o o 0 2 o o - 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
LiB3 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a 2-coordinate geometry to two equivalent B(2) and four equivalent B(1) atoms. Both Li(1)-B(2) bond lengths are 2.50 Å. There are two shorter (2.25 Å) and two longer (2.58 Å) Li(1)-B(1) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent B(2), and three equivalent B(1) atoms. There is one shorter (1.24 Å) and one longer (1.77 Å) B(1)-B(2) bond length. There is one shorter (1.09 Å) and two longer (2.07 Å) B(1)-B(1) bond lengths. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(2), and four equivalent B(1) atoms. Both B(2)-B(2) bond lengths are 2.07 Å.