data_[Ca22Pb18Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [15.3825]
_cell_length_b [23.2113]
_cell_length_c [3.8038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca11Pb9Au4]
_chemical_formula_sum '[Ca22 Pb18 Au8]'
_cell_volume [1358.1503]
_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  0.2442  0.1699  0.0000  1
  Ca  Ca1  4  0.0000  0.1600  0.0000  1
  Ca  Ca2  4  0.0000  0.3672  0.0000  1
  Ca  Ca3  4  0.1944  0.5000  0.0000  1
  Ca  Ca4  2  0.0000  0.0000  0.0000  1
  Pb  Pb5  8  0.1102  0.2586  0.5000  1
  Pb  Pb6  8  0.1429  0.0727  0.5000  1
  Pb  Pb7  2  0.0000  0.5000  0.5000  1
  Au  Au8  8  0.1479  0.4010  0.5000  1
]