data_[Ce8Hf4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5937]
_cell_length_b [8.1402]
_cell_length_c [7.4236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ce2HfS5]
_chemical_formula_sum '[Ce8 Hf4 S20]'
_cell_volume [700.6014]
_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
[
  Ce  Ce0  8  0.1735  0.5002  0.9507  1
  Hf  Hf1  4  0.0085  0.2500  0.4279  1
  S  S2  8  0.0771  0.5345  0.3286  1
  S  S3  4  0.0057  0.2500  0.0612  1
  S  S4  4  0.1870  0.2500  0.6450  1
  S  S5  4  0.2052  0.7500  0.6651  1
]