data_[K4Hf2I12]
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 [P2_1/c]
_cell_length_a [8.1659]
_cell_length_b [8.7761]
_cell_length_c [13.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2HfI6]
_chemical_formula_sum '[K4 Hf2 I12]'
_cell_volume [807.5267]
_cell_formula_units_Z [2]
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  0.2219  0.5907  0.2482  1
  Hf  Hf1  2  0.5000  0.0000  0.5000  1
  I  I2  4  0.1632  0.6746  0.9520  1
  I  I3  4  0.2829  0.2219  0.9563  1
  I  I4  4  0.3490  0.5148  0.7549  1
]