data_[Ba20Cd4Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.8993]
_cell_length_b [8.8993]
_cell_length_c [16.5504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba5CdCu2]
_chemical_formula_sum '[Ba20 Cd4 Cu8]'
_cell_volume [1310.7408]
_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
[
  Ba  Ba0  16  0.1698  0.3302  0.1383  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Cd  Cd2  4  0.0000  0.0000  0.2500  1
  Cu  Cu3  8  0.1026  0.3974  0.5000  1
]