data_[Li6B39]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7424]
_cell_length_b [4.7424]
_cell_length_c [18.6994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2B13]
_chemical_formula_sum '[Li6 B39]'
_cell_volume [364.2174]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2103  1
  B  B1  18  0.0920  0.5460  0.7565  1
  B  B2  18  0.1007  0.5504  0.0392  1
  B  B3  3  -0.0000  -0.0000  0.5000  1
]