data_LiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   3.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB
_chemical_formula_sum   'Li2 B2'
_cell_volume   28.45
_cell_formula_units_Z   2
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  Li2  1  0.0  0.0  0.0  1.0
  Li  Li3  1  0.21  0.21  0.21  1.0
  B  B0  1  0.42  0.42  0.42  1.0
  B  B1  1  0.63  0.63  0.63  1.0

data_LiB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiB
_chemical_formula_sum   'Li6 B6'
_cell_volume   85.35
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Li  Li1  3  0.0  0.0  0.79  1.0
  B  B2  3  0.0  0.0  0.37  1.0
  B  B3  3  0.0  0.0  0.58  1.0

Li Li B B
Li Li B B 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
LiB is Zintl Phase structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one Li(2), three equivalent B(1), and three equivalent B(2) atoms. The Li(1)-Li(2) bond length is 1.77 Å. All Li(1)-B(1) bond lengths are 2.12 Å. All Li(1)-B(2) bond lengths are 2.00 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Li(1), one B(1), and three equivalent B(2) atoms. The Li(2)-B(1) bond length is 1.77 Å. All Li(2)-B(2) bond lengths are 2.12 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 1-coordinate geometry to one Li(2), three equivalent Li(1), and one B(2) atom. The B(1)-B(2) bond length is 1.77 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one B(1) atom.