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 [P6_3mc]
_cell_length_a [4.1692]
_cell_length_b [4.1692]
_cell_length_c [7.2792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiBH4]
_chemical_formula_sum '[Li2 B2 H8]'
_cell_volume [109.5757]
_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  0.3333  0.6667  0.8901  1.0
  B  B1  2  0.3333  0.6667  0.4639  1.0
  H  H2  6  0.1740  0.3480  0.4067  1.0
  H  H3  2  0.3333  0.6667  0.6309  1.0
]