data_[Al8S40N40Cl32]
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
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9038]
_cell_length_b [14.3368]
_cell_length_c [21.4850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlS5N5Cl4]
_chemical_formula_sum '[Al8 S40 N40 Cl32]'
_cell_volume [3050.6115]
_cell_formula_units_Z [8]
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  0.0337  0.2500  0.8808  1
  Al  Al1  4  0.0555  0.7500  0.6295  1
  S  S2  8  0.0186  0.1016  0.6779  1
  S  S3  8  0.0720  0.6064  0.4534  1
  S  S4  8  0.0877  0.6052  0.8687  1
  S  S5  8  0.1992  0.5098  0.9794  1
  S  S6  8  0.2051  0.0307  0.2719  1
  N  N7  8  0.0146  0.1270  0.6063  1
  N  N8  8  0.0894  0.5344  0.2946  1
  N  N9  8  0.1058  0.5740  0.9388  1
  N  N10  8  0.1863  0.5328  0.4361  1
  N  N11  8  0.1868  0.5677  0.8183  1
  Cl  Cl12  8  0.0880  0.6262  0.1306  1
  Cl  Cl13  8  0.1735  0.6255  0.6118  1
  Cl  Cl14  4  0.0122  0.2500  0.2750  1
  Cl  Cl15  4  0.1179  0.2500  0.4318  1
  Cl  Cl16  4  0.1248  0.2500  0.9723  1
  Cl  Cl17  4  0.1940  0.2500  0.8120  1
]