data_[Na4Hf2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [7.6212]
_cell_length_b [8.1126]
_cell_length_c [13.6088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2HfI6]
_chemical_formula_sum '[Na4 Hf2 I12]'
_cell_volume [711.5446]
_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
[
  Na  Na0  4  0.1825  0.6021  0.2281  1
  Hf  Hf1  2  0.5000  0.0000  0.5000  1
  I  I2  4  0.1366  0.6874  0.9376  1
  I  I3  4  0.2637  0.2017  0.9321  1
  I  I4  4  0.4117  0.5404  0.7683  1
]