data_[Al8S12]
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 [P1]
_cell_length_a [6.9152]
_cell_length_b [19.3440]
_cell_length_c [19.3440]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2S3]
_chemical_formula_sum '[Al8 S12]'
_cell_volume [2240.9359]
_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  1  0.0500  0.0750  0.6385  1
  Al  Al1  1  0.0953  0.9372  0.3743  1
  Al  Al2  1  0.2751  0.8708  0.5087  1
  Al  Al3  1  0.3097  0.1318  0.4841  1
  Al  Al4  1  0.5868  0.9772  0.4439  1
  Al  Al5  1  0.6154  0.9746  0.5866  1
  Al  Al6  1  0.7881  0.8557  0.4599  1
  Al  Al7  1  0.9275  0.1739  0.5620  1
  S  S8  1  0.0248  0.7930  0.4806  1
  S  S9  1  0.0313  0.2047  0.6826  1
  S  S10  1  0.0788  0.0476  0.5014  1
  S  S11  1  0.1022  0.2251  0.5011  1
  S  S12  1  0.2027  0.9755  0.2899  1
  S  S13  1  0.2996  0.9906  0.6284  1
  S  S14  1  0.3449  0.8756  0.3949  1
  S  S15  1  0.4383  0.0360  0.3649  1
  S  S16  1  0.5631  0.8283  0.5285  1
  S  S17  1  0.6050  0.1248  0.5365  1
  S  S18  1  0.8035  0.8765  0.3501  1
  S  S19  1  0.8260  0.0260  0.6832  1
]