data_[Pb12I8O48]
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 [9.5081]
_cell_length_b [8.8130]
_cell_length_c [12.5865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pb3(IO6)2]
_chemical_formula_sum '[Pb12 I8 O48]'
_cell_volume [1042.0169]
_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  0.1422  0.1368  0.1431  1
  Pb  Pb1  4  0.2676  0.5418  0.0174  1
  Pb  Pb2  4  0.3580  0.1522  0.8651  1
  I  I3  4  0.0161  0.2459  0.8584  1
  I  I4  4  0.4921  0.2345  0.1519  1
  O  O5  4  0.0161  0.7215  0.7946  1
  O  O6  4  0.0711  0.2039  0.5104  1
  O  O7  4  0.1055  0.5928  0.1466  1
  O  O8  4  0.1302  0.6075  0.6195  1
  O  O9  4  0.1434  0.0762  0.8842  1
  O  O10  4  0.1872  0.1364  0.3319  1
  O  O11  4  0.3221  0.1453  0.6795  1
  O  O12  4  0.3564  0.0720  0.1160  1
  O  O13  4  0.3701  0.5928  0.3784  1
  O  O14  4  0.3833  0.6092  0.8407  1
  O  O15  4  0.4398  0.2007  0.5003  1
  O  O16  4  0.4818  0.6990  0.1964  1
]