data_[Li4B4H12]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3171]
_cell_length_b [4.2681]
_cell_length_c [4.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiBH3]
_chemical_formula_sum '[Li4 B4 H12]'
_cell_volume [144.7679]
_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  0.1973  0.0000  0.2189  1
  B  B1  4  0.0904  0.0000  0.6653  1
  H  H2  8  0.0799  0.7662  0.8132  1
  H  H3  4  0.2437  0.5000  0.3492  1
]