data_[Al4In4Pb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  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 [3.8513]
_cell_length_b [17.6580]
_cell_length_c [12.6682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AlInPb2S5]
_chemical_formula_sum '[Al4 In4 Pb8 S20]'
_cell_volume [861.5184]
_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
[
  Al  Al0  4  0.0000  0.4439  0.4316  1.0
  In  In1  4  0.0000  0.2053  0.0286  1.0
  Pb  Pb2  4  0.0000  0.1225  0.6673  1.0
  Pb  Pb3  4  0.0000  0.1235  0.3196  1.0
  S  S4  4  0.0000  0.0421  0.0323  1.0
  S  S5  4  0.0000  0.2888  0.6703  1.0
  S  S6  4  0.0000  0.3186  0.3864  1.0
  S  S7  4  0.0000  0.3523  0.0084  1.0
  S  S8  4  0.0000  0.4926  0.7795  1.0
]