data_LiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB
_chemical_formula_sum   'Li2 B2'
_cell_volume   50.5
_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  0.57  0.21  0.62  1.0
  Li  Li3  1  0.57  0.79  0.04  1.0
  B  B0  1  0.57  0.21  0.17  1.0
  B  B1  1  0.57  0.79  0.5  1.0

data_LiB
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.06
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiB
_chemical_formula_sum   'Li2 B2'
_cell_volume   50.5
_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  0.5  0.21  0.29  1.0
  B  B1  2  0.5  0.21  0.84  1.0

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