data_[Pb6I2O12]
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 [P2_1/c]
_cell_length_a [5.8565]
_cell_length_b [6.4737]
_cell_length_c [10.4191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pb3IO6]
_chemical_formula_sum '[Pb6 I2 O12]'
_cell_volume [330.4530]
_cell_formula_units_Z [2]
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  0.2764  0.5473  0.2683  1.0
  Pb  Pb1  2  0.5000  0.0000  0.5000  1.0
  I  I2  2  0.0000  0.0000  0.0000  1.0
  O  O3  4  0.1250  0.5588  0.7224  1.0
  O  O4  4  0.2362  0.2436  0.5668  1.0
  O  O5  4  0.3226  0.6622  0.5254  1.0
]