data_[Ba12Pb4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0114]
_cell_length_b [15.2916]
_cell_length_c [8.8605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3PbI2]
_chemical_formula_sum '[Ba12 Pb4 I8]'
_cell_volume [1147.7838]
_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
[
  Ba  Ba0  8  0.2194  0.4261  0.4979  1.0
  Ba  Ba1  4  0.2500  0.2500  0.0000  1.0
  Pb  Pb2  4  0.0000  0.4072  0.7500  1.0
  I  I3  4  0.0000  0.0812  0.7500  1.0
  I  I4  4  0.0000  0.2419  0.2500  1.0
]