data_[Ba3Pt18Pb36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pt  2.2800  1.3500  0.8050
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.6828]
_cell_length_b [13.6828]
_cell_length_c [9.6974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba(PtPb2)6]
_chemical_formula_sum '[Ba3 Pt18 Pb36]'
_cell_volume [1572.3002]
_cell_formula_units_Z [3]
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
[
  Ba  Ba0  3  0.0000  0.0000  0.0000  1.0
  Pt  Pt1  18  0.0123  0.5061  0.2481  1.0
  Pb  Pb2  18  0.0000  0.3818  0.5000  1.0
  Pb  Pb3  18  0.0904  0.9096  0.3455  1.0
]