data_[Li2B2H8]
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 [P2_1/m]
_cell_length_a [4.0804]
_cell_length_b [4.0729]
_cell_length_c [5.0667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiBH4]
_chemical_formula_sum '[Li2 B2 H8]'
_cell_volume [84.2025]
_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  0.2409  0.2500  0.2504  1.0
  B  B1  2  0.2442  0.2500  0.7515  1.0
  H  H2  4  0.2510  0.0044  0.8904  1.0
  H  H3  2  0.0013  0.7500  0.3817  1.0
  H  H4  2  0.4926  0.2500  0.6117  1.0
]