data_[Hf2I6F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.1256]
_cell_length_b [4.1537]
_cell_length_c [16.1072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HfI3F]
_chemical_formula_sum '[Hf2 I6 F2]'
_cell_volume [1279.5773]
_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
[
  Hf  Hf0  2  0.0000  0.0000  0.6599  1
  I  I1  4  0.1079  0.0000  0.1685  1
  I  I2  2  0.0000  0.0000  0.4894  1
  F  F3  2  0.0000  0.0000  0.7788  1
]