data_[Cs12Be4H20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2031]
_cell_length_b [8.2031]
_cell_length_c [11.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3BeH5]
_chemical_formula_sum '[Cs12 Be4 H20]'
_cell_volume [800.7395]
_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
[
  Cs  Cs0  8  0.1752  0.3248  0.0000  1.0
  Cs  Cs1  4  0.0000  0.0000  0.2500  1.0
  Be  Be2  4  0.0000  0.5000  0.2500  1.0
  H  H3  16  0.1041  0.3959  0.3228  1.0
  H  H4  4  0.0000  0.0000  0.0000  1.0
]