data_[Li4Th8Sc4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8752]
_cell_length_b [16.1892]
_cell_length_c [11.6800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiTh2ScS5]
_chemical_formula_sum '[Li4 Th8 Sc4 S20]'
_cell_volume [732.7639]
_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  0.4570  0.4653  1
  Th  Th1  4  0.0000  0.1082  0.6820  1
  Th  Th2  4  0.0000  0.1329  0.3043  1
  Sc  Sc3  4  0.0000  0.1986  0.0088  1
  S  S4  4  0.0000  0.0493  0.0677  1
  S  S5  4  0.0000  0.2865  0.6600  1
  S  S6  4  0.0000  0.3124  0.3555  1
  S  S7  4  0.0000  0.3598  1.0000  1
  S  S8  4  0.0000  0.4953  0.7804  1
]