data_[Ca9Zn24Au3]
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 [R3m]
_cell_length_a [5.3889]
_cell_length_b [5.3889]
_cell_length_c [27.0863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Zn8Au]
_chemical_formula_sum '[Ca9 Zn24 Au3]'
_cell_volume [681.2064]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3765  1
  Ca  Ca1  3  0.0000  0.0000  0.5045  1
  Ca  Ca2  3  0.0000  0.0000  0.9926  1
  Zn  Zn3  9  0.0004  0.5002  0.4388  1
  Zn  Zn4  9  0.0007  0.5004  0.9365  1
  Zn  Zn5  3  0.0000  0.0000  0.1882  1
  Zn  Zn6  3  0.0000  0.0000  0.6856  1
  Au  Au7  3  0.0000  0.0000  0.8765  1
]