data_[Na16Pt16S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Pt  2.2800  1.3500  0.8050
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.2471]
_cell_length_b [8.4181]
_cell_length_c [14.0585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [NaPtS]
_chemical_formula_sum '[Na16 Pt16 S16]'
_cell_volume [976.0057]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.1285  1
  Pt  Pt1  16  0.1250  0.1250  0.6250  1
  S  S2  16  0.0050  0.2500  0.7500  1
]