data_[K18Sc6I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.0547]
_cell_length_b [14.0547]
_cell_length_c [16.8528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K3ScI6]
_chemical_formula_sum '[K18 Sc6 I36]'
_cell_volume [2882.9942]
_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  0.0550  0.2735  0.6997  1
  Sc  Sc1  3  0.0000  0.0000  0.0000  1
  Sc  Sc2  3  0.0000  0.0000  0.5000  1
  I  I3  18  0.0157  0.1780  0.9007  1
  I  I4  18  0.0364  0.1852  0.4006  1
]