data_[K18I6O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.4885]
_cell_length_b [10.4885]
_cell_length_c [12.4575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K3IO6]
_chemical_formula_sum '[K18 I6 O36]'
_cell_volume [1186.8195]
_cell_formula_units_Z [6]
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  18  0.0320  0.7646  0.7152  1
  I  I1  3  0.0000  0.0000  0.0000  1
  I  I2  3  0.0000  0.0000  0.5000  1
  O  O3  18  0.0217  0.8636  0.9141  1
  O  O4  18  0.0218  0.8659  0.4116  1
]