data_[Cd40Au24Br96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.9920]
_cell_length_b [16.9920]
_cell_length_c [16.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cd5(AuBr4)3]
_chemical_formula_sum '[Cd40 Au24 Br96]'
_cell_volume [4906.0381]
_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
[
  Cd  Cd0  24  0.0000  0.2500  0.3750  1
  Cd  Cd1  16  0.0000  0.0000  0.0000  1
  Au  Au2  24  0.0000  0.2500  0.1250  1
  Br  Br3  96  0.0273  0.5686  0.3507  1
]