data_[Ge4Pb12Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9846]
_cell_length_b [9.8972]
_cell_length_c [10.0324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ge(PbAu)3]
_chemical_formula_sum '[Ge4 Pb12 Au12]'
_cell_volume [693.3033]
_cell_formula_units_Z [4]
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
[
  Ge  Ge0  4  0.1757  0.0000  0.1703  1.0
  Pb  Pb1  4  0.0000  0.1636  0.5000  1.0
  Pb  Pb2  4  0.0000  0.3087  0.0000  1.0
  Pb  Pb3  4  0.0790  0.5000  0.3406  1.0
  Au  Au4  8  0.2262  0.2678  0.7337  1.0
  Au  Au5  4  0.1819  0.0000  0.9013  1.0
]