data_[Li4B12]
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 [Cmcm]
_cell_length_a [3.1501]
_cell_length_b [7.3214]
_cell_length_c [4.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiB3]
_chemical_formula_sum '[Li4 B12]'
_cell_volume [106.9155]
_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  4  0.0000  0.4250  0.7500  1
  B  B1  8  0.0000  0.1234  0.5589  1
  B  B2  4  0.0000  0.2833  0.2500  1
]