data_LiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   137.49
_cell_angle_beta   122.36
_cell_angle_gamma   74.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB
_chemical_formula_sum   'Li2 B2'
_cell_volume   42.62
_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  0.02  0.78  1.0
  Li  Li3  1  0.54  0.02  0.61  1.0
  B  B0  1  0.54  0.98  0.82  1.0
  B  B1  1  0.0  0.07  0.56  1.0

data_LiB
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.08
_cell_length_b   4.09
_cell_length_c   4.24
_cell_angle_alpha   118.82
_cell_angle_beta   111.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiB
_chemical_formula_sum   'Li2 B2'
_cell_volume   42.62
_cell_formula_units_Z   2
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  2  0.14  0.91  0.14  1.0
  B  B1  2  0.36  0.18  0.41  1.0

Li Li B B
Li Li B B 0 3 o o o 1 2 o - o 