data_[Al2Pb8S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [I4]
_cell_length_a [9.2272]
_cell_length_b [9.2272]
_cell_length_c [5.8989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [AlPb4S5]
_chemical_formula_sum '[Al2 Pb8 S10]'
_cell_volume [502.2386]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.9340  1
  Pb  Pb1  8  0.0976  0.3059  0.4990  1
  S  S2  8  0.1018  0.2388  0.0054  1
  S  S3  2  0.0000  0.0000  0.5380  1
]