data_[Na8P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8375]
_cell_length_b [11.2949]
_cell_length_c [7.6452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2PS3]
_chemical_formula_sum '[Na8 P4 S12]'
_cell_volume [565.5135]
_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  0.1811  0.5000  1.0
  Na  Na1  4  0.0000  0.3375  0.0000  1.0
  P  P2  4  0.0534  0.0000  0.1566  1.0
  S  S3  8  0.2203  0.1510  0.2298  1.0
  S  S4  4  0.2046  0.0000  0.7590  1.0
]