data_[Pb4I4O16F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1960]
_cell_length_b [7.9706]
_cell_length_c [7.7109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbIO4F]
_chemical_formula_sum '[Pb4 I4 O16 F4]'
_cell_volume [597.9370]
_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  0.1878  0.0000  0.1284  1.0
  I  I1  4  0.1558  0.5000  0.2794  1.0
  O  O2  8  0.1911  0.3216  0.1546  1.0
  O  O3  4  0.0215  0.5000  0.7277  1.0
  O  O4  4  0.2307  0.0000  0.4920  1.0
  F  F5  4  0.0283  0.0000  0.8399  1.0
]