data_[Na12B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9939]
_cell_length_b [8.9587]
_cell_length_c [11.8029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3BS3]
_chemical_formula_sum '[Na12 B4 S12]'
_cell_volume [617.5825]
_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  0.0911  0.7217  0.2195  1
  Na  Na1  4  0.3168  0.0380  0.0778  1
  Na  Na2  4  0.4698  0.6671  0.0716  1
  B  B3  4  0.2236  0.1547  0.6615  1
  S  S4  4  0.0238  0.7329  0.4598  1
  S  S5  4  0.2382  0.0751  0.8091  1
  S  S6  4  0.4719  0.1301  0.6478  1
]