data_[K4I4O12]
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 [P1]
_cell_length_a [7.7963]
_cell_length_b [7.8027]
_cell_length_c [7.8155]
_cell_angle_alpha [108.8900]
_cell_angle_beta [108.8474]
_cell_angle_gamma [108.7220]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KIO3]
_chemical_formula_sum '[K4 I4 O12]'
_cell_volume [374.5532]
_cell_formula_units_Z [4]
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  1  0.4672  0.5106  0.5170  1.0
  K  K1  1  0.4971  0.9782  0.0075  1.0
  K  K2  1  0.9933  0.0042  0.4840  1.0
  K  K3  1  0.9950  0.4970  0.0089  1.0
  I  I4  1  0.0035  0.9977  0.9957  1.0
  I  I5  1  0.4923  0.4896  0.0140  1.0
  I  I6  1  0.4936  0.0046  0.5067  1.0
  I  I7  1  0.9793  0.5102  0.5046  1.0
  O  O8  1  0.0203  0.2025  0.2117  1.0
  O  O9  1  0.1354  0.7025  0.4550  1.0
  O  O10  1  0.1533  0.1536  0.9115  1.0
  O  O11  1  0.1875  0.5220  0.7132  1.0
  O  O12  1  0.1924  0.9366  0.1394  1.0
  O  O13  1  0.4451  0.6374  0.2139  1.0
  O  O14  1  0.4491  0.2117  0.6460  1.0
  O  O15  1  0.6435  0.9740  0.7202  1.0
  O  O16  1  0.6560  0.4040  0.1530  1.0
  O  O17  1  0.6894  0.7037  0.0206  1.0
  O  O18  1  0.7001  0.1488  0.4647  1.0
  O  O19  1  0.8888  0.6588  0.6532  1.0
]