data_[Cs12K6Hf6I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Hf  1.3000  1.5500  0.8500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5269]
_cell_length_b [8.5269]
_cell_length_c [49.4284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2KHfI6]
_chemical_formula_sum '[Cs12 K6 Hf6 I36]'
_cell_volume [3112.3838]
_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
[
  Cs  Cs0  6  0.0000  0.0000  0.1377  1.0
  Cs  Cs1  6  0.0000  0.0000  0.3063  1.0
  K  K2  6  0.0000  0.0000  0.4156  1.0
  Hf  Hf3  3  -0.0000  -0.0000  0.5000  1.0
  Hf  Hf4  3  0.0000  0.0000  0.0000  1.0
  I  I5  18  0.0083  0.5041  0.1329  1.0
  I  I6  18  0.0142  0.5071  0.7010  1.0
]