data_[Li4Be4H12]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6807]
_cell_length_b [6.1616]
_cell_length_c [6.5052]
_cell_angle_alpha [96.2657]
_cell_angle_beta [100.7481]
_cell_angle_gamma [106.8271]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiBeH3]
_chemical_formula_sum '[Li4 Be4 H12]'
_cell_volume [173.7564]
_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  2  0.2277  0.6684  0.8136  1.0
  Li  Li1  2  0.4256  0.6844  0.3378  1.0
  Be  Be2  2  0.0857  0.2088  0.8710  1.0
  Be  Be3  2  0.2402  0.1906  0.2595  1.0
  H  H4  2  0.0262  0.9939  0.7289  1.0
  H  H5  2  0.1697  0.3882  0.3380  1.0
  H  H6  2  0.1792  0.7406  0.0940  1.0
  H  H7  2  0.2610  0.3744  0.7700  1.0
  H  H8  2  0.3094  0.1952  0.0529  1.0
  H  H9  2  0.4761  0.8147  0.6212  1.0
]