data_[Li4Be12]
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
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [3.6155]
_cell_length_b [4.3106]
_cell_length_c [9.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiBe3]
_chemical_formula_sum '[Li4 Be12]'
_cell_volume [154.2388]
_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  0.0000  0.2500  0.1655  1.0
  Be  Be1  4  0.0000  0.0000  0.5000  1.0
  Be  Be2  4  0.0000  0.2500  0.6945  1.0
  Be  Be3  4  0.0000  0.2500  0.9280  1.0
]