data_[Al12S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7243]
_cell_length_b [3.6189]
_cell_length_c [10.3586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlS]
_chemical_formula_sum '[Al12 S12]'
_cell_volume [608.1147]
_cell_formula_units_Z [12]
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  0.0729  0.5000  0.0988  1.0
  Al  Al1  4  0.1572  0.0000  0.4316  1.0
  Al  Al2  4  0.2453  0.5000  0.6943  1.0
  S  S3  4  0.0701  0.5000  0.3223  1.0
  S  S4  4  0.1526  0.0000  0.0798  1.0
  S  S5  4  0.1572  0.0000  0.6579  1.0
]