data_[Na8Sc4Al4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4349]
_cell_length_b [7.6700]
_cell_length_c [10.7409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2ScAlS4]
_chemical_formula_sum '[Na8 Sc4 Al4 S16]'
_cell_volume [612.5040]
_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  0.0000  0.5000  1.0
  Na  Na1  4  0.2500  0.2500  0.7500  1.0
  Sc  Sc2  4  0.0000  0.0000  0.0000  1.0
  Al  Al3  4  0.2500  0.2500  0.2500  1.0
  S  S4  8  0.0000  0.0342  0.2430  1.0
  S  S5  8  0.2348  0.2500  0.0159  1.0
]