data_LiBO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   4.4
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   112.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBO2
_chemical_formula_sum   'Li4 B4 O8'
_cell_volume   157.55
_cell_formula_units_Z   4
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  Li0  1  0.63  0.95  0.0  1.0
  Li  Li1  1  0.4  0.15  0.25  1.0
  Li  Li2  1  0.66  0.45  0.17  1.0
  Li  Li3  1  0.89  0.25  0.92  1.0
  B  B4  1  0.25  0.98  0.46  1.0
  B  B5  1  0.77  0.78  0.79  1.0
  B  B6  1  0.03  0.42  0.71  1.0
  B  B7  1  0.51  0.62  0.38  1.0
  O  O8  1  0.45  0.58  0.55  1.0
  O  O9  1  0.57  0.78  0.71  1.0
  O  O10  1  0.83  0.82  0.62  1.0
  O  O11  1  0.71  0.62  0.46  1.0
  O  O12  1  0.03  0.41  0.15  1.0
  O  O13  1  1.0  0.21  0.1  1.0
  O  O14  1  0.26  0.99  0.02  1.0
  O  O15  1  0.29  0.19  0.07  1.0

data_LiBO2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.4
_cell_length_b   5.81
_cell_length_c   6.66
_cell_angle_alpha   112.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiBO2
_chemical_formula_sum   'Li4 B4 O8'
_cell_volume   157.55
_cell_formula_units_Z   4
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  0.25  0.98  0.42  1.0
  Li  Li1  2  0.45  0.76  0.67  1.0
  B  B2  2  0.08  0.13  0.21  1.0
  B  B3  2  0.28  0.61  0.88  1.0
  O  O4  2  0.08  0.93  0.12  1.0
  O  O5  2  0.12  0.19  0.04  1.0
  O  O6  2  0.29  0.62  0.43  1.0
  O  O7  2  0.49  0.65  0.48  1.0

Li Li Li Li B B B B O O O O O O O O