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 [7.5916]
_cell_length_b [7.5945]
_cell_length_c [7.5980]
_cell_angle_alpha [109.3198]
_cell_angle_beta [109.2477]
_cell_angle_gamma [109.0455]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KIO3]
_chemical_formula_sum '[K4 I4 O12]'
_cell_volume [340.5115]
_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  0.4665  0.4947  0.5029  1
  K  K1  1  0.4869  0.9761  0.9954  1
  K  K2  1  0.9804  0.9942  0.4817  1
  K  K3  1  0.9823  0.4873  0.9959  1
  I  I4  1  0.4881  0.9981  0.5012  1
  I  I5  1  0.4882  0.4883  0.0059  1
  I  I6  1  0.9792  0.5027  0.5007  1
  I  I7  1  0.9951  0.9944  0.9942  1
  O  O8  1  0.0080  0.2067  0.2135  1
  O  O9  1  0.1513  0.7069  0.4639  1
  O  O10  1  0.1593  0.1625  0.9208  1
  O  O11  1  0.1907  0.5114  0.7176  1
  O  O12  1  0.1953  0.9452  0.1555  1
  O  O13  1  0.4481  0.2092  0.6595  1
  O  O14  1  0.4539  0.6552  0.2173  1
  O  O15  1  0.6565  0.9726  0.7190  1
  O  O16  1  0.6629  0.4131  0.1612  1
  O  O17  1  0.6931  0.7031  0.0076  1
  O  O18  1  0.6979  0.1617  0.4646  1
  O  O19  1  0.8983  0.6643  0.6623  1
]