data_[Ca9Ag24Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.6864]
_cell_length_b [5.6864]
_cell_length_c [28.0283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Ag8Au]
_chemical_formula_sum '[Ca9 Ag24 Au3]'
_cell_volume [784.8842]
_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  0.0139  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4913  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6227  1.0
  Ag  Ag3  9  0.0001  0.5000  0.5613  1.0
  Ag  Ag4  9  0.1678  0.3355  0.3954  1.0
  Ag  Ag5  3  0.0000  0.0000  0.3119  1.0
  Ag  Ag6  3  0.0000  0.0000  0.8117  1.0
  Au  Au7  3  0.0000  0.0000  0.1284  1.0
]