data_[Ce4Mg4Cu20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2890]
_cell_length_b [5.0677]
_cell_length_c [10.5090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeMgCu5]
_chemical_formula_sum '[Ce4 Mg4 Cu20]'
_cell_volume [441.4450]
_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  0.2483  0.2500  0.0613  1
  Mg  Mg1  4  0.1373  0.7500  0.8628  1
  Cu  Cu2  8  0.0689  0.0029  0.3123  1
  Cu  Cu3  4  0.0550  0.7500  0.1061  1
  Cu  Cu4  4  0.0875  0.2500  0.5161  1
  Cu  Cu5  4  0.1828  0.2500  0.7449  1
]