data_[Al1Pb1S2]
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 [P3m1]
_cell_length_a [3.5312]
_cell_length_b [3.5312]
_cell_length_c [8.0271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [AlPbS2]
_chemical_formula_sum '[Al1 Pb1 S2]'
_cell_volume [86.6850]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0088  1.0
  Pb  Pb1  1  0.3333  0.6667  0.5211  1.0
  S  S2  1  0.3333  0.6667  0.1715  1.0
  S  S3  1  0.6667  0.3333  0.8436  1.0
]