data_[Na4Al4S8]
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 [I222]
_cell_length_a [5.8735]
_cell_length_b [6.7853]
_cell_length_c [11.2098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [NaAlS2]
_chemical_formula_sum '[Na4 Al4 S8]'
_cell_volume [446.7493]
_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  0.5000  0.1957  1
  Al  Al1  2  0.0000  0.0000  0.0000  1
  Al  Al2  2  0.0000  0.5000  0.5000  1
  S  S3  8  0.2488  0.3212  0.6097  1
]