data_LiBO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.68
_cell_length_c   4.98
_cell_angle_alpha   112.66
_cell_angle_beta   112.55
_cell_angle_gamma   92.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBO2
_chemical_formula_sum   'Li2 B2 O4'
_cell_volume   80.52
_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  0.4  0.38  0.06  1.0
  Li  Li3  1  0.99  0.64  0.7  1.0
  B  B0  1  0.69  0.78  0.38  1.0
  B  B1  1  0.31  0.72  0.51  1.0
  O  O4  1  0.49  0.46  0.32  1.0
  O  O5  1  0.38  0.84  0.24  1.0
  O  O6  1  0.26  0.74  0.64  1.0
  O  O7  1  0.75  0.81  0.6  1.0

data_LiBO2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.68
_cell_length_c   4.98
_cell_angle_alpha   112.66
_cell_angle_beta   112.55
_cell_angle_gamma   92.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBO2
_chemical_formula_sum   'Li2 B2 O4'
_cell_volume   80.52
_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  Li0  1  0.4  0.38  0.06  1.0
  Li  Li1  1  0.99  0.64  0.7  1.0
  B  B2  1  0.31  0.72  0.51  1.0
  B  B3  1  0.69  0.78  0.38  1.0
  O  O4  1  0.26  0.74  0.64  1.0
  O  O5  1  0.38  0.84  0.24  1.0
  O  O6  1  0.49  0.46  0.32  1.0
  O  O7  1  0.75  0.81  0.6  1.0

Li Li B B O O O O
Li Li B B O O O O 0 4 o o o 1 7 o o o 1 6 + o o 2 7 o o o 2 5 o o o 3 6 o o o 