data_[K18S6I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [13.9966]
_cell_length_b [13.9966]
_cell_length_c [8.2133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [K3SI]
_chemical_formula_sum '[K18 S6 I6]'
_cell_volume [1393.4513]
_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  12  0.1781  0.5113  0.1420  1
  K  K1  6  0.0000  0.1555  0.1858  1
  S  S2  4  0.3333  0.6667  0.3935  1
  S  S3  2  0.0000  0.0000  0.4355  1
  I  I4  6  0.0000  0.3335  0.6868  1
]