data_[Li2B2H4]
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 [Pm]
_cell_length_a [3.9322]
_cell_length_b [3.1760]
_cell_length_c [4.7588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiBH2]
_chemical_formula_sum '[Li2 B2 H4]'
_cell_volume [55.5098]
_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  1  0.1618  0.5000  0.7500  1.0
  Li  Li1  1  0.8258  0.0000  0.2169  1.0
  B  B2  1  0.3604  0.5000  0.3369  1.0
  B  B3  1  0.4840  0.0000  0.5330  1.0
  H  H4  1  0.0412  0.5000  0.1444  1.0
  H  H5  1  0.4425  0.0000  0.7828  1.0
  H  H6  1  0.5231  0.5000  0.1559  1.0
  H  H7  1  0.8274  0.0000  0.6324  1.0
]