data_[Ca12Pb4Au2]
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 [P2_1/c]
_cell_length_a [6.8557]
_cell_length_b [8.6821]
_cell_length_c [12.3168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Pb2Au]
_chemical_formula_sum '[Ca12 Pb4 Au2]'
_cell_volume [615.7170]
_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  4  0.1172  0.5308  0.7299  1.0
  Ca  Ca1  4  0.2008  0.1787  0.5579  1.0
  Ca  Ca2  4  0.4085  0.6769  0.5591  1.0
  Pb  Pb3  4  0.3059  0.6182  0.2525  1.0
  Au  Au4  2  0.5000  0.0000  0.5000  1.0
]