data_[Cu40Pd24Cl96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Pd  2.2000  1.4000  0.8462
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.1487]
_cell_length_b [15.1487]
_cell_length_c [15.1487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cu5(PdCl4)3]
_chemical_formula_sum '[Cu40 Pd24 Cl96]'
_cell_volume [3476.3662]
_cell_formula_units_Z [8]
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
[
  Cu  Cu0  24  0.0000  0.2500  0.3750  1
  Cu  Cu1  16  0.0000  0.0000  0.0000  1
  Pd  Pd2  24  0.0000  0.2500  0.1250  1
  Cl  Cl3  96  0.0158  0.0420  0.6555  1
]