data_[Ca12Al6Zn36Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4782]
_cell_length_b [6.4782]
_cell_length_c [34.3725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2AlZn6Au]
_chemical_formula_sum '[Ca12 Al6 Zn36 Au6]'
_cell_volume [1249.2655]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1387  1
  Ca  Ca1  6  0.0000  0.0000  0.3098  1
  Al  Al2  6  0.0000  0.0000  0.4232  1
  Zn  Zn3  18  0.0551  0.5276  0.7250  1
  Zn  Zn4  18  0.0749  0.5374  0.8855  1
  Au  Au5  3  -0.0000  -0.0000  0.5000  1
  Au  Au6  3  0.0000  0.0000  0.0000  1
]