data_[K1Hf1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-1]
_cell_length_a [8.0228]
_cell_length_b [8.0484]
_cell_length_c [8.1284]
_cell_angle_alpha [61.1773]
_cell_angle_beta [60.9090]
_cell_angle_gamma [60.2412]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KHfI6]
_chemical_formula_sum '[K1 Hf1 I6]'
_cell_volume [377.5717]
_cell_formula_units_Z [1]
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  0.5000  0.5000  0.5000  1.0
  Hf  Hf1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.0196  0.8234  0.7572  1.0
  I  I3  2  0.1836  0.6057  0.2319  1.0
  I  I4  2  0.3943  0.0263  0.7604  1.0
]