data_[Na16Al12Si12I3Cl1O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [9.0818]
_cell_length_b [9.0818]
_cell_length_c [18.1634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [Na16Al12Si12I3ClO48]
_chemical_formula_sum '[Na16 Al12 Si12 I3 Cl1 O48]'
_cell_volume [1498.0936]
_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
[
  Na  Na0  4  0.1907  0.1907  0.5954  1
  Na  Na1  4  0.1959  0.1959  0.0980  1
  Na  Na2  4  0.3041  0.3041  0.8479  1
  Na  Na3  4  0.3041  0.3041  0.3479  1
  Al  Al4  4  0.0001  0.2500  0.7500  1
  Al  Al5  2  0.2500  0.5000  0.0000  1
  Al  Al6  2  0.2501  0.5000  0.5000  1
  Al  Al7  2  0.5000  0.0000  0.1250  1
  Al  Al8  2  0.5000  0.0000  0.3750  1
  Si  Si9  4  0.2499  0.0001  0.7499  1
  Si  Si10  2  0.0000  0.5000  0.1250  1
  Si  Si11  2  0.0000  0.5000  0.3751  1
  Si  Si12  2  0.5000  0.2499  0.5000  1
  Si  Si13  2  0.5000  0.2500  0.0000  1
  I  I14  2  0.5000  0.5000  0.2500  1
  I  I15  1  0.0000  0.0000  0.0000  1
  Cl  Cl16  1  0.0000  0.0000  0.5000  1
  O  O17  4  0.0525  0.3583  0.8256  1
  O  O18  4  0.0526  0.3582  0.3257  1
  O  O19  4  0.1415  0.4471  0.5755  1
  O  O20  4  0.1417  0.4475  0.0756  1
  O  O21  4  0.1511  0.1415  0.7235  1
  O  O22  4  0.1512  0.1417  0.2238  1
  O  O23  4  0.3487  0.0526  0.3209  1
  O  O24  4  0.3488  0.0525  0.8208  1
  O  O25  4  0.3582  0.3487  0.4737  1
  O  O26  4  0.3583  0.3488  0.9738  1
  O  O27  4  0.4471  0.1510  0.5708  1
  O  O28  4  0.4475  0.1512  0.0708  1
]