data_[Na8Al8P16S48]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.3760]
_cell_length_b [11.1111]
_cell_length_c [20.9205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [NaAl(PS3)2]
_chemical_formula_sum '[Na8 Al8 P16 S48]'
_cell_volume [1946.9951]
_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
[
  Na  Na0  8  0.0000  0.0000  0.5910  1.0
  Al  Al1  8  0.0000  0.0000  0.9281  1.0
  P  P2  16  0.1088  0.4407  0.2674  1.0
  S  S3  16  0.0021  0.2797  0.4407  1.0
  S  S4  16  0.0342  0.2392  0.1019  1.0
  S  S5  16  0.0357  0.2667  0.2595  1.0
]