data_[Na8Bi8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.1412]
_cell_length_b [11.7957]
_cell_length_c [8.1712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [NaBiS2]
_chemical_formula_sum '[Na8 Bi8 S16]'
_cell_volume [784.6902]
_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  0.9998  1.0
  Bi  Bi1  8  0.0000  0.0000  0.5158  1.0
  S  S2  16  0.0098  0.2595  0.9887  1.0
]