data_LiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.31
_cell_length_b   2.31
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB2
_chemical_formula_sum   'Li1 B2'
_cell_volume   23.77
_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  Li2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.15  0.67  0.24  1.0
  B  B1  1  0.0  0.33  0.92  1.0

data_LiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.31
_cell_length_b   2.31
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB2
_chemical_formula_sum   'Li1 B2'
_cell_volume   23.77
_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  Li0  1  0.0  0.0  0.0  1.0
  B  B1  1  -0.0  0.33  0.92  1.0
  B  B2  1  0.15  0.67  0.24  1.0

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