data_[Pb6I12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8628]
_cell_length_b [4.5750]
_cell_length_c [11.4445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbI2]
_chemical_formula_sum '[Pb6 I12]'
_cell_volume [777.7158]
_cell_formula_units_Z [6]
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  0.2391  0.5000  0.6897  1.0
  Pb  Pb1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.0880  0.0000  0.7395  1.0
  I  I3  4  0.1394  0.5000  0.4423  1.0
  I  I4  4  0.1439  0.5000  0.0857  1.0
]