data_[Pb4I4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  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 [7.0406]
_cell_length_b [4.2687]
_cell_length_c [11.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbIO]
_chemical_formula_sum '[Pb4 I4 O4]'
_cell_volume [338.9664]
_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  0.1827  0.0000  0.1244  1
  I  I1  4  0.1020  0.5000  0.6118  1
  O  O2  4  0.1625  0.0000  0.9230  1
]