data_[Hf8Pb4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.5470]
_cell_length_b [6.5470]
_cell_length_c [12.9109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Hf2PbI]
_chemical_formula_sum '[Hf8 Pb4 I4]'
_cell_volume [553.4081]
_cell_formula_units_Z [4]
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
[
  Hf  Hf0  8  0.2454  0.2500  0.1250  1
  Pb  Pb1  4  0.0000  0.0000  0.0000  1
  I  I2  4  0.0000  0.0000  0.5000  1
]