data_[Cs2Na1Al1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Na  0.9300  1.8000  1.1600
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.3656]
_cell_length_b [8.3656]
_cell_length_c [7.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2NaAlI6]
_chemical_formula_sum '[Cs2 Na1 Al1 I6]'
_cell_volume [464.7845]
_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
[
  Cs  Cs0  2  0.3333  0.6667  0.8061  1
  Na  Na1  1  0.0000  0.0000  0.5000  1
  Al  Al2  1  0.0000  0.0000  0.0000  1
  I  I3  6  0.1582  0.3163  0.2117  1
]