data_[K2Hf2Tl2I12]
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
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.4197]
_cell_length_b [8.4197]
_cell_length_c [14.4010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [KHfTlI6]
_chemical_formula_sum '[K2 Hf2 Tl2 I12]'
_cell_volume [884.1204]
_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  2  0.0000  0.0000  0.0000  1.0
  Hf  Hf1  2  0.3333  0.6667  0.2500  1.0
  Tl  Tl2  2  0.3333  0.6667  0.7500  1.0
  I  I3  12  0.0550  0.3911  0.1341  1.0
]