data_[Al4S4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.6726]
_cell_length_b [3.7079]
_cell_length_c [5.7286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlSI]
_chemical_formula_sum '[Al4 S4 I4]'
_cell_volume [396.6079]
_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  2  0.3636  0.5000  0.6336  1.0
  Al  Al1  2  0.4749  0.0000  0.1172  1.0
  S  S2  2  0.3839  0.0000  0.3817  1.0
  S  S3  2  0.4633  0.5000  0.8779  1.0
  I  I4  2  0.0974  0.5000  0.2940  1.0
  I  I5  2  0.2695  0.0000  0.8164  1.0
]