data_[Sn6Pb3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0068]
_cell_length_b [8.0068]
_cell_length_c [23.2197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sn2PbI6]
_chemical_formula_sum '[Sn6 Pb3 I18]'
_cell_volume [1289.1602]
_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
[
  Sn  Sn0  3  0.0000  0.0000  0.3082  1.0
  Sn  Sn1  3  0.0000  0.0000  0.4828  1.0
  Pb  Pb2  3  0.0000  0.0000  0.6570  1.0
  I  I3  9  0.0083  0.3177  0.5682  1.0
  I  I4  9  0.0333  0.6855  0.0606  1.0
]