data_[Li4Pr8Hf4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pr  1.1300  1.8500  1.0600
  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 [3.8913]
_cell_length_b [16.5199]
_cell_length_c [11.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiPr2HfS5]
_chemical_formula_sum '[Li4 Pr8 Hf4 S20]'
_cell_volume [755.6799]
_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  0.4512  0.4544  1.0
  Pr  Pr1  4  0.0000  0.1088  0.6889  1.0
  Pr  Pr2  4  0.0000  0.1307  0.3052  1.0
  Hf  Hf3  4  0.0000  0.1974  0.0140  1.0
  S  S4  4  0.0000  0.0540  0.0575  1.0
  S  S5  4  0.0000  0.2843  0.6625  1.0
  S  S6  4  0.0000  0.3097  0.3640  1.0
  S  S7  4  0.0000  0.3549  0.0023  1.0
  S  S8  4  0.0000  0.4953  0.7752  1.0
]