data_[Al3S3I3]
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 [P1]
_cell_length_a [6.7773]
_cell_length_b [6.9251]
_cell_length_c [20.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [116.1670]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlSI]
_chemical_formula_sum '[Al3 S3 I3]'
_cell_volume [870.7065]
_cell_formula_units_Z [3]
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  0.2926  0.7242  0.4586  1
  Al  Al1  1  0.3347  0.4476  0.5610  1
  Al  Al2  1  0.8715  0.3724  0.4517  1
  S  S3  1  0.2015  0.3501  0.4573  1
  S  S4  1  0.4154  0.7928  0.5587  1
  S  S5  1  0.9889  0.6954  0.4094  1
  I  I6  1  0.1400  0.2174  0.6558  1
  I  I7  1  0.6002  0.0417  0.3814  1
  I  I8  1  0.7013  0.3752  0.5661  1
]