data_[Ca22Ag18Au8]
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 [Cmmm]
_cell_length_a [14.8208]
_cell_length_b [21.6618]
_cell_length_c [3.7613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca11Ag9Au4]
_chemical_formula_sum '[Ca22 Ag18 Au8]'
_cell_volume [1207.5363]
_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  8  0.2378  0.1715  0.0000  1
  Ca  Ca1  4  0.0000  0.1675  0.0000  1
  Ca  Ca2  4  0.0000  0.3643  0.0000  1
  Ca  Ca3  4  0.2114  0.5000  0.0000  1
  Ca  Ca4  2  0.0000  0.0000  0.0000  1
  Ag  Ag5  8  0.1065  0.2631  0.5000  1
  Ag  Ag6  8  0.1377  0.0731  0.5000  1
  Ag  Ag7  2  0.0000  0.5000  0.5000  1
  Au  Au8  8  0.1496  0.4012  0.5000  1
]