data_[Hf1S2I1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.3218]
_cell_length_b [5.3218]
_cell_length_c [10.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HfS2IO8]
_chemical_formula_sum '[Hf1 S2 I1 O8]'
_cell_volume [254.7603]
_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
  S  S1  2  0.3333  0.6667  0.1698  1.0
  I  I2  1  0.0000  0.0000  0.5000  1.0
  O  O3  6  0.1829  0.8171  0.1127  1.0
  O  O4  2  0.3333  0.6667  0.3064  1.0
]