data_[Cs6Pb22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5137]
_cell_length_b [12.7610]
_cell_length_c [14.8892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Cs3Pb11]
_chemical_formula_sum '[Cs6 Pb22]'
_cell_volume [1047.5980]
_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
[
  Cs  Cs0  4  0.0000  0.0000  0.2867  1
  Cs  Cs1  2  0.0000  0.0000  0.0000  1
  Pb  Pb2  8  0.0000  0.2803  0.1490  1
  Pb  Pb3  8  0.0000  0.3575  0.3604  1
  Pb  Pb4  4  0.0000  0.1669  0.5000  1
  Pb  Pb5  2  0.0000  0.5000  0.0000  1
]