data_[Ce8Sc4Pd4S20]
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
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8223]
_cell_length_b [16.3793]
_cell_length_c [11.6430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2ScPdS5]
_chemical_formula_sum '[Ce8 Sc4 Pd4 S20]'
_cell_volume [728.9284]
_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  0.1147  0.6942  1.0
  Ce  Ce1  4  0.0000  0.1232  0.3168  1.0
  Sc  Sc2  4  0.0000  0.1894  0.0140  1.0
  Pd  Pd3  4  0.0000  0.4395  0.4428  1.0
  S  S4  4  0.0000  0.0406  0.0635  1.0
  S  S5  4  0.0000  0.2932  0.6678  1.0
  S  S6  4  0.0000  0.3036  0.3547  1.0
  S  S7  4  0.0000  0.3500  0.0071  1.0
  S  S8  4  0.0000  0.4958  0.7632  1.0
]