data_Li3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3B
_chemical_formula_sum   'Li18 B6'
_cell_volume   283.5
_cell_formula_units_Z   6
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  Li6  1  0.0  0.34  0.03  1.0
  Li  Li7  1  0.84  0.33  0.03  1.0
  Li  Li8  1  0.16  0.33  0.03  1.0
  Li  Li9  1  0.6  0.16  0.08  1.0
  Li  Li10  1  0.76  0.17  0.08  1.0
  Li  Li11  1  0.44  0.17  0.08  1.0
  Li  Li12  1  0.6  0.0  0.99  1.0
  Li  Li13  1  0.3  0.75  0.99  1.0
  Li  Li14  1  0.9  0.75  0.99  1.0
  Li  Li15  1  0.6  0.0  0.06  1.0
  Li  Li16  1  0.3  0.75  0.06  1.0
  Li  Li17  1  0.9  0.75  0.06  1.0
  Li  Li18  1  0.0  0.5  0.12  1.0
  Li  Li19  1  0.3  0.75  0.12  1.0
  Li  Li20  1  0.7  0.75  0.12  1.0
  Li  Li21  1  0.0  0.5  0.04  1.0
  Li  Li22  1  0.3  0.75  0.04  1.0
  Li  Li23  1  0.7  0.75  0.04  1.0
  B  B0  1  0.0  0.0  0.03  1.0
  B  B1  1  0.0  0.0  0.08  1.0
  B  B2  1  0.6  0.5  0.24  1.0
  B  B3  1  0.6  0.5  0.92  1.0
  B  B4  1  0.0  0.0  0.19  1.0
  B  B5  1  0.0  0.0  0.87  1.0

data_Li3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3B
_chemical_formula_sum   'Li18 B6'
_cell_volume   283.5
_cell_formula_units_Z   6
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  0.5  0.04  1.0
  Li  Li1  1  0.0  0.5  0.12  1.0
  Li  Li2  1  0.0  0.34  0.03  1.0
  Li  Li3  1  0.16  0.33  0.03  1.0
  Li  Li4  1  0.3  0.75  0.06  1.0
  Li  Li5  1  0.3  0.75  0.99  1.0
  Li  Li6  1  0.3  0.75  0.04  1.0
  Li  Li7  1  0.3  0.75  0.12  1.0
  Li  Li8  1  0.44  0.17  0.08  1.0
  Li  Li9  1  0.6  0.0  0.06  1.0
  Li  Li10  1  0.6  0.0  0.99  1.0
  Li  Li11  1  0.6  0.16  0.08  1.0
  Li  Li12  1  0.7  0.75  0.04  1.0
  Li  Li13  1  0.7  0.75  0.12  1.0
  Li  Li14  1  0.76  0.17  0.08  1.0
  Li  Li15  1  0.84  0.33  0.03  1.0
  Li  Li16  1  0.9  0.75  0.06  1.0
  Li  Li17  1  0.9  0.75  0.99  1.0
  B  B18  1  0.0  0.0  0.03  1.0
  B  B19  1  0.0  0.0  0.08  1.0
  B  B20  1  0.0  0.0  0.19  1.0
  B  B21  1  0.0  0.0  0.87  1.0
  B  B22  1  0.6  0.5  0.24  1.0
  B  B23  1  0.6  0.5  0.92  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li B B B B B B