data_[Al8Se8S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.5406]
_cell_length_b [3.6987]
_cell_length_c [6.3788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2Se2S]
_chemical_formula_sum '[Al8 Se8 S4]'
_cell_volume [508.1084]
_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  0.1318  0.0000  0.8880  1
  Al  Al1  4  0.1728  0.5000  0.4704  1
  Se  Se2  4  0.0789  0.5000  0.7245  1
  Se  Se3  4  0.1236  0.0000  0.2570  1
  S  S4  4  0.2198  0.0000  0.6862  1
]