data_[Na8Se12S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7154]
_cell_length_b [5.8641]
_cell_length_c [9.3141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Se3S]
_chemical_formula_sum '[Na8 Se12 S4]'
_cell_volume [619.9128]
_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  8  0.1513  0.2553  0.6006  1
  Se  Se1  8  0.1716  0.2471  0.0417  1
  Se  Se2  4  0.0000  0.2057  0.2500  1
  S  S3  4  0.0000  0.1767  0.7500  1
]