data_[Ce4Be4Cu20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9432]
_cell_length_b [5.0622]
_cell_length_c [9.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeBeCu5]
_chemical_formula_sum '[Ce4 Be4 Cu20]'
_cell_volume [400.1143]
_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
[
  Ce  Ce0  4  0.2405  0.2500  0.0632  1
  Be  Be1  4  0.1570  0.7500  0.8588  1
  Cu  Cu2  8  0.0618  0.0085  0.3025  1
  Cu  Cu3  4  0.0706  0.7500  0.0843  1
  Cu  Cu4  4  0.1048  0.2500  0.5132  1
  Cu  Cu5  4  0.1807  0.2500  0.7628  1
]