data_[Li2Be4B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Be  1.5700  1.0500  0.5900
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9761]
_cell_length_b [5.0752]
_cell_length_c [8.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li(BeB3)2]
_chemical_formula_sum '[Li2 Be4 B12]'
_cell_volume [128.6209]
_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  2  0.0000  0.5000  0.0000  1
  Be  Be1  4  0.0000  0.0000  0.1269  1
  B  B2  8  0.0000  0.1829  0.3160  1
  B  B3  4  0.0000  0.3333  0.5000  1
]