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 [C2/m]
_cell_length_a [12.5528]
_cell_length_b [3.5144]
_cell_length_c [10.9469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2S3]
_chemical_formula_sum '[Al8 S12]'
_cell_volume [481.7003]
_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  0.0763  0.0000  0.2726  1.0
  Al  Al1  4  0.1573  0.5000  0.9123  1.0
  S  S2  4  0.1055  0.0000  0.7811  1.0
  S  S3  4  0.1333  0.5000  0.3744  1.0
  S  S4  4  0.1552  0.0000  0.0737  1.0
]