data_[Sc4Al4Pb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8266]
_cell_length_b [17.3686]
_cell_length_c [12.7404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScAlPb2S5]
_chemical_formula_sum '[Sc4 Al4 Pb8 S20]'
_cell_volume [846.7572]
_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
[
  Sc  Sc0  4  0.0000  0.2026  0.0283  1.0
  Al  Al1  4  0.0000  0.4408  0.4299  1.0
  Pb  Pb2  4  0.0000  0.1241  0.3211  1.0
  Pb  Pb3  4  0.0000  0.1298  0.6695  1.0
  S  S4  4  0.0000  0.0451  0.0305  1.0
  S  S5  4  0.0000  0.2952  0.6660  1.0
  S  S6  4  0.0000  0.3134  0.3880  1.0
  S  S7  4  0.0000  0.3484  0.0115  1.0
  S  S8  4  0.0000  0.4943  0.7792  1.0
]