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 [P2_1/c]
_cell_length_a [5.1678]
_cell_length_b [4.8894]
_cell_length_c [8.8704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBeH3]
_chemical_formula_sum '[Li4 Be4 H12]'
_cell_volume [192.5935]
_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  0.2318  0.0927  0.3269  1.0
  Be  Be1  4  0.1381  0.6656  0.0618  1.0
  H  H2  4  0.0584  0.6712  0.6615  1.0
  H  H3  4  0.1324  0.1229  0.6135  1.0
  H  H4  4  0.3838  0.7130  0.0402  1.0
]