data_[Cs1Li2Hf1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7401]
_cell_length_b [7.5855]
_cell_length_c [10.3575]
_cell_angle_alpha [85.9522]
_cell_angle_beta [74.2705]
_cell_angle_gamma [85.3453]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsLi2HfI8]
_chemical_formula_sum '[Cs1 Li2 Hf1 I8]'
_cell_volume [507.3852]
_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
[
  Cs  Cs0  1  0.5000  0.0000  0.5000  1.0
  Li  Li1  2  0.3107  0.4292  0.1983  1.0
  Hf  Hf2  1  0.0000  0.0000  0.0000  1.0
  I  I3  2  0.1088  0.1052  0.2344  1.0
  I  I4  2  0.2576  0.5004  0.4760  1.0
  I  I5  2  0.2762  0.6818  0.9802  1.0
  I  I6  2  0.3081  0.1951  0.8337  1.0
]