data_[Ca9Zn3Au24]
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 [5.7266]
_cell_length_b [5.7266]
_cell_length_c [27.1239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3ZnAu8]
_chemical_formula_sum '[Ca9 Zn3 Au24]'
_cell_volume [770.3182]
_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  0.0112  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4912  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6214  1.0
  Zn  Zn3  3  0.0000  0.0000  0.1414  1.0
  Au  Au4  9  0.0029  0.5014  0.5612  1.0
  Au  Au5  9  0.1680  0.3360  0.3935  1.0
  Au  Au6  3  0.0000  0.0000  0.3107  1.0
  Au  Au7  3  0.0000  0.0000  0.8102  1.0
]