data_[Ba12Sn6Pd6Pb36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5004]
_cell_length_b [7.5004]
_cell_length_c [43.1327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2SnPdPb6]
_chemical_formula_sum '[Ba12 Sn6 Pd6 Pb36]'
_cell_volume [2101.3599]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1136  1
  Ba  Ba1  6  0.0000  0.0000  0.2831  1
  Sn  Sn2  6  0.0000  0.0000  0.4261  1
  Pd  Pd3  3  -0.0000  -0.0000  0.5000  1
  Pd  Pd4  3  0.0000  0.0000  0.0000  1
  Pb  Pb5  18  0.0400  0.5200  0.3001  1
  Pb  Pb6  18  0.0494  0.5247  0.8646  1
]