data_[Ca2Pb4Au2]
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/m]
_cell_length_a [4.5616]
_cell_length_b [8.7569]
_cell_length_c [6.0196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaPb2Au]
_chemical_formula_sum '[Ca2 Pb4 Au2]'
_cell_volume [224.9831]
_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  2  0.0645  0.2500  0.1291  1.0
  Pb  Pb1  4  0.3558  0.0514  0.7218  1.0
  Au  Au2  2  0.2339  0.7500  0.4658  1.0
]