data_[Ce8Sc4Zn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8525]
_cell_length_b [16.7343]
_cell_length_c [11.7307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2ScZnS5]
_chemical_formula_sum '[Ce8 Sc4 Zn4 S20]'
_cell_volume [756.2581]
_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
[
  Ce  Ce0  4  0.0000  0.1163  0.6869  1.0
  Ce  Ce1  4  0.0000  0.1323  0.3094  1.0
  Sc  Sc2  4  0.0000  0.2042  0.0143  1.0
  Zn  Zn3  4  0.0000  0.4477  0.4523  1.0
  S  S4  4  0.0000  0.0499  0.0588  1.0
  S  S5  4  0.0000  0.2895  0.6637  1.0
  S  S6  4  0.0000  0.3105  0.3610  1.0
  S  S7  4  0.0000  0.3570  0.0026  1.0
  S  S8  4  0.0000  0.4967  0.7751  1.0
]