data_[Ba4C8S8N8O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2001]
_cell_length_b [4.5738]
_cell_length_c [13.2389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaC2S2(NO)2]
_chemical_formula_sum '[Ba4 C8 S8 N8 O8]'
_cell_volume [796.9934]
_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  0.1232  0.0000  0.2767  1
  C  C1  4  0.0715  0.5000  0.8412  1
  C  C2  4  0.1515  0.5000  0.4967  1
  S  S3  4  0.1469  0.5000  0.6183  1
  S  S4  4  0.1874  0.5000  0.8902  1
  N  N5  4  0.0156  0.5000  0.1919  1
  N  N6  4  0.1495  0.5000  0.4064  1
  O  O7  4  0.0028  0.0000  0.5474  1
  O  O8  4  0.0434  0.0000  0.0216  1
]