data_[Ca8Zn12Au20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.5730]
_cell_length_b [13.3306]
_cell_length_c [5.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca2Zn3Au5]
_chemical_formula_sum '[Ca8 Zn12 Au20]'
_cell_volume [825.0269]
_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
[
  Ca  Ca0  8  0.2237  0.3584  0.0000  1
  Zn  Zn1  8  0.0881  0.3514  0.5000  1
  Zn  Zn2  4  0.0000  0.0000  0.2500  1
  Au  Au3  8  0.0000  0.2059  0.2500  1
  Au  Au4  8  0.1848  0.0834  0.0000  1
  Au  Au5  4  0.0000  0.5000  0.2500  1
]