data_[K6I6]
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
]
_symmetry_space_group_name_H-M [P222_1]
_cell_length_a [6.7767]
_cell_length_b [21.7709]
_cell_length_c [9.3232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [17]
_chemical_formula_structural [KI]
_chemical_formula_sum '[K6 I6]'
_cell_volume [1375.4979]
_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  4  0.1788  0.3653  0.0684  1
  K  K1  2  0.3510  0.5000  0.5000  1
  I  I2  4  0.3187  0.3445  0.4442  1
  I  I3  2  0.0000  0.4850  0.7500  1
]