data_[Li4Ce8Hf4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [Cmc2_1]
_cell_length_a [3.8709]
_cell_length_b [16.3301]
_cell_length_c [11.7288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCe2HfS5]
_chemical_formula_sum '[Li4 Ce8 Hf4 S20]'
_cell_volume [741.3990]
_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  0.4547  0.4570  1.0
  Ce  Ce1  4  0.0000  0.1075  0.6880  1.0
  Ce  Ce2  4  0.0000  0.1312  0.3034  1.0
  Hf  Hf3  4  0.0000  0.1996  0.0138  1.0
  S  S4  4  0.0000  0.0538  0.0607  1.0
  S  S5  4  0.0000  0.2844  0.6620  1.0
  S  S6  4  0.0000  0.3105  0.3634  1.0
  S  S7  4  0.0000  0.3580  0.0012  1.0
  S  S8  4  0.0000  0.4948  0.7745  1.0
]