data_[Hf2I2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.2347]
_cell_length_b [8.0947]
_cell_length_c [6.1986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HfICl3]
_chemical_formula_sum '[Hf2 I2 Cl6]'
_cell_volume [363.0067]
_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  0.0034  0.8158  1
  I  I1  2  0.0000  0.3130  0.6403  1
  Cl  Cl2  4  0.2439  0.8849  0.5745  1
  Cl  Cl3  2  0.0000  0.7586  0.0171  1
]