data_[Hf1Ag1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0859]
_cell_length_b [7.6002]
_cell_length_c [7.6417]
_cell_angle_alpha [116.8329]
_cell_angle_beta [90.0604]
_cell_angle_gamma [116.1342]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfAgI6]
_chemical_formula_sum '[Hf1 Ag1 I6]'
_cell_volume [319.2540]
_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
[
  Hf  Hf0  1  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  1  0.5000  0.0000  0.5000  1.0
  I  I2  2  0.0442  0.4338  0.2259  1.0
  I  I3  2  0.2508  0.1676  0.7612  1.0
  I  I4  2  0.4027  0.1645  0.2608  1.0
]