data_[Na12Al4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [7.7507]
_cell_length_b [12.2127]
_cell_length_c [6.9116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3AlS3]
_chemical_formula_sum '[Na12 Al4 S12]'
_cell_volume [644.5552]
_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
[
  Na  Na0  4  0.0000  0.1813  0.5000  1.0
  Na  Na1  4  0.0000  0.2487  0.0000  1.0
  Na  Na2  4  0.1038  0.5000  0.3580  1.0
  Al  Al3  4  0.1773  0.0000  0.1437  1.0
  S  S4  8  0.1917  0.3487  0.7291  1.0
  S  S5  4  0.1094  0.0000  0.8053  1.0
]