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 [C2]
_cell_length_a [9.1942]
_cell_length_b [3.8827]
_cell_length_c [5.1295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiBeH3]
_chemical_formula_sum '[Li4 Be4 H12]'
_cell_volume [180.2210]
_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  0.1243  0.9307  0.3670  1.0
  Be  Be1  4  0.2231  0.8771  0.8509  1.0
  H  H2  4  0.0776  0.9397  0.7241  1.0
  H  H3  4  0.1772  0.4403  0.3284  1.0
  H  H4  4  0.2344  0.5042  0.8833  1.0
]