data_[Pb5I11]
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 [P31m]
_cell_length_a [12.3554]
_cell_length_b [12.3554]
_cell_length_c [18.9160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Pb5I11]
_chemical_formula_sum '[Pb5 I11]'
_cell_volume [2500.7626]
_cell_formula_units_Z [1]
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  3  0.0000  0.6190  0.4700  1
  Pb  Pb1  2  0.3333  0.6667  0.5771  1
  I  I2  6  0.1881  0.8113  0.5796  1
  I  I3  3  0.0000  0.7969  0.3725  1
  I  I4  2  0.3333  0.6667  0.4203  1
]