data_[Ca2Zn12Au12]
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 [Immm]
_cell_length_a [5.2726]
_cell_length_b [9.1076]
_cell_length_c [9.3947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca(ZnAu)6]
_chemical_formula_sum '[Ca2 Zn12 Au12]'
_cell_volume [451.1370]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  8  0.2500  0.2500  0.2500  1.0
  Zn  Zn2  4  0.0000  0.2618  0.5000  1.0
  Au  Au3  4  0.0000  0.0000  0.3416  1.0
  Au  Au4  4  0.0000  0.3378  0.0000  1.0
  Au  Au5  4  0.0000  0.5000  0.3203  1.0
]