data_[Ba16Si4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.4644]
_cell_length_b [6.6155]
_cell_length_c [15.6926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba4SiS6]
_chemical_formula_sum '[Ba16 Si4 S24]'
_cell_volume [1425.4227]
_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
[
  Ba  Ba0  4  0.1504  0.7446  0.0700  1
  Ba  Ba1  4  0.1971  0.2329  0.8862  1
  Ba  Ba2  4  0.3436  0.2603  0.3210  1
  Ba  Ba3  4  0.4873  0.2413  0.7008  1
  Si  Si4  4  0.4028  0.2649  0.0840  1
  S  S5  4  0.0061  0.2434  0.7192  1
  S  S6  4  0.1597  0.2638  0.3754  1
  S  S7  4  0.2575  0.7184  0.5953  1
  S  S8  4  0.3076  0.2326  0.7573  1
  S  S9  4  0.4218  0.0006  0.5177  1
  S  S10  4  0.4459  0.4896  0.5188  1
]