data_[Li4Sc20S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.7059]
_cell_length_b [10.7059]
_cell_length_c [10.7059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiSc5S8]
_chemical_formula_sum '[Li4 Sc20 S32]'
_cell_volume [1227.0718]
_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  0.2500  0.2500  0.2500  1.0
  Sc  Sc1  16  0.1196  0.1196  0.6196  1.0
  Sc  Sc2  4  0.0000  0.0000  0.0000  1.0
  S  S3  16  0.1176  0.1176  0.3824  1.0
  S  S4  16  0.1329  0.1329  0.8671  1.0
]