data_[Li4Ce4Pr8S20]
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
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0303]
_cell_length_b [16.7015]
_cell_length_c [12.0569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCePr2S5]
_chemical_formula_sum '[Li4 Ce4 Pr8 S20]'
_cell_volume [811.5869]
_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  0.4868  0.4814  1.0
  Ce  Ce1  4  0.0000  0.1974  0.0019  1.0
  Pr  Pr2  4  0.0000  0.1100  0.6849  1.0
  Pr  Pr3  4  0.0000  0.1226  0.2986  1.0
  S  S4  4  0.0000  0.0448  0.0702  1.0
  S  S5  4  0.0000  0.2906  0.6632  1.0
  S  S6  4  0.0000  0.3082  0.3404  1.0
  S  S7  4  0.0000  0.3643  0.9990  1.0
  S  S8  4  0.0000  0.4985  0.2844  1.0
]