data_[Li4Hf4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/c]
_cell_length_a [11.2356]
_cell_length_b [11.4387]
_cell_length_c [11.1343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiHfI5]
_chemical_formula_sum '[Li4 Hf4 I20]'
_cell_volume [1240.9442]
_cell_formula_units_Z [4]
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
[
  Li  Li0  4  0.0000  0.1258  0.7500  1
  Hf  Hf1  4  0.2500  0.2500  0.5000  1
  I  I2  8  0.1206  0.2938  0.6585  1
  I  I3  8  0.1723  0.0140  0.4719  1
  I  I4  4  0.0000  0.3280  0.2500  1
]