data_[Pb16S8I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2678]
_cell_length_b [12.1978]
_cell_length_c [6.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pb4S2I3]
_chemical_formula_sum '[Pb16 S8 I12]'
_cell_volume [1286.8995]
_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
[
  Pb  Pb0  8  0.1299  0.1908  0.5514  1
  Pb  Pb1  8  0.1916  0.3909  0.9663  1
  S  S2  8  0.2058  0.3835  0.4114  1
  I  I3  8  0.1085  0.1109  0.0621  1
  I  I4  4  0.0000  0.3880  0.7500  1
]