data_Li2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   3.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2SiB
_chemical_formula_sum   'Li2 Si1 B1'
_cell_volume   43.83
_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  0.0  0.0  0.0  1.0
  Li  Li2  1  0.4  0.4  0.4  1.0
  Si  Si3  1  0.2  0.2  0.2  1.0
  B  B0  1  0.8  0.8  0.8  1.0

data_Li2SiB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   9.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2SiB
_chemical_formula_sum   'Li6 Si3 B3'
_cell_volume   131.48
_cell_formula_units_Z   3
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  0.6  1.0
  Si  Si2  3  0.0  0.0  0.8  1.0
  B  B3  3  0.0  0.0  0.2  1.0

Li Li Si B
Li Li Si B 0 3 - - - 0 3 - o - 0 3 o - - 0 3 - - o 0 1 - o o 0 1 o - o 0 1 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - o 2 3 - o - 2 3 o - - 
Li2BSi crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to four equivalent B(1) and one Si(1) atom. There is one shorter (1.95 Å) and three longer (2.62 Å) Li(1)-B(1) bond lengths. The Li(1)-Si(1) bond length is 1.91 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to three equivalent B(1) and one Si(1) atom. All Li(2)-B(1) bond lengths are 2.37 Å. The Li(2)-Si(1) bond length is 1.95 Å. B(1) is bonded in a 10-coordinate geometry to three equivalent Li(2), four equivalent Li(1), and three equivalent Si(1) atoms. All B(1)-Si(1) bond lengths are 2.37 Å. Si(1) is bonded in a distorted linear geometry to one Li(1), one Li(2), and three equivalent B(1) atoms.