data_[Pb4S4I4O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4488]
_cell_length_b [5.6049]
_cell_length_c [6.6671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbSIO4]
_chemical_formula_sum '[Pb4 S4 I4 O16]'
_cell_volume [588.2649]
_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  4  0.1986  0.5000  0.7336  1.0
  S  S1  4  0.1809  0.5000  0.2436  1.0
  I  I2  4  0.0403  0.0000  0.7072  1.0
  O  O3  8  0.1822  0.2843  0.1086  1.0
  O  O4  4  0.1069  0.5000  0.3245  1.0
  O  O5  4  0.2383  0.0000  0.5762  1.0
]