data_[Ba8H56C48S16N16O60]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  H  2.2000  0.2500  0.0000
  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/c]
_cell_length_a [13.9069]
_cell_length_b [7.8492]
_cell_length_c [22.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2H14C12S4N4O15]
_chemical_formula_sum '[Ba8 H56 C48 S16 N16 O60]'
_cell_volume [2466.7375]
_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  8  0.1609  0.1357  0.7323  1
  H  H1  8  0.0183  0.1749  0.2841  1
  H  H2  8  0.0496  0.2801  0.8570  1
  H  H3  8  0.0565  0.0796  0.8604  1
  H  H4  8  0.0750  0.4518  0.2094  1
  H  H5  8  0.0955  0.4636  0.2781  1
  H  H6  8  0.1696  0.1749  0.3367  1
  H  H7  8  0.2456  0.4656  0.6511  1
  C  C8  8  0.0680  0.4000  0.3879  1
  C  C9  8  0.0894  0.2737  0.4372  1
  C  C10  8  0.1179  0.0347  0.4849  1
  C  C11  8  0.1310  0.1453  0.5340  1
  C  C12  8  0.1629  0.0944  0.0808  1
  C  C13  8  0.1935  0.2228  0.1287  1
  S  S14  8  0.1127  0.3519  0.5093  1
  S  S15  8  0.1385  0.1715  0.0087  1
  N  N16  8  0.0942  0.1061  0.4306  1
  N  N17  8  0.1559  0.0723  0.5882  1
  O  O18  8  0.0396  0.1738  0.8322  1
  O  O19  8  0.0568  0.3420  0.3347  1
  O  O20  8  0.0642  0.4461  0.9026  1
  O  O21  8  0.1190  0.4941  0.7418  1
  O  O22  8  0.1972  0.3751  0.1108  1
  O  O23  8  0.2138  0.1692  0.1817  1
  O  O24  8  0.2226  0.1217  0.3196  1
  O  O25  4  0.0000  0.0979  0.2500  1
]