data_[Ba4H8C24N8O36]
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
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.0585]
_cell_length_b [16.0808]
_cell_length_c [6.4322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaH2C6N2O9]
_chemical_formula_sum '[Ba4 H8 C24 N8 O36]'
_cell_volume [936.8949]
_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  0.1495  0.1457  0.8537  1
  H  H1  4  0.1336  0.4720  0.2098  1
  H  H2  4  0.1369  0.8216  0.2054  1
  C  C3  4  0.1423  0.3008  0.2652  1
  C  C4  4  0.1458  0.9931  0.2625  1
  C  C5  4  0.1855  0.8553  0.1088  1
  C  C6  4  0.1875  0.4389  0.1201  1
  C  C7  4  0.1993  0.9418  0.1205  1
  C  C8  4  0.2019  0.3524  0.1322  1
  N  N9  4  0.2348  0.8109  0.9820  1
  N  N10  4  0.2393  0.4831  0.9963  1
  O  O11  4  0.0185  0.6870  0.2870  1
  O  O12  4  0.0332  0.5240  0.4374  1
  O  O13  4  0.0468  0.6176  0.8194  1
  O  O14  4  0.1112  0.2265  0.2137  1
  O  O15  4  0.1175  0.0684  0.2176  1
  O  O16  4  0.1256  0.3411  0.4264  1
  O  O17  4  0.1314  0.9525  0.4242  1
  O  O18  4  0.1612  0.6928  0.3303  1
  O  O19  2  0.0000  0.0027  0.5000  1
  O  O20  2  0.0000  0.2873  0.5000  1
]