data_[K6Na8I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Na  0.9300  1.8000  1.1600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6676]
_cell_length_b [13.6987]
_cell_length_c [9.4183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Na4I8]
_chemical_formula_sum '[K6 Na8 I16]'
_cell_volume [1279.8364]
_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
[
  K  K0  4  0.2500  0.2500  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Na  Na2  4  0.2500  0.2500  0.0000  1.0
  Na  Na3  2  0.0000  0.0000  0.0000  1.0
  Na  Na4  2  0.0000  0.0000  0.5000  1.0
  I  I5  4  0.0000  0.2381  0.0000  1.0
  I  I6  4  0.0000  0.2419  0.5000  1.0
  I  I7  4  0.2266  0.0000  0.4747  1.0
  I  I8  4  0.2330  0.0000  0.9808  1.0
]