data_[Ba18C36N36O36]
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
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.1190]
_cell_length_b [7.1190]
_cell_length_c [39.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [BaC2(NO)2]
_chemical_formula_sum '[Ba18 C36 N36 O36]'
_cell_volume [1716.3419]
_cell_formula_units_Z [18]
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  12  0.0000  0.0000  0.1483  1
  Ba  Ba1  6  0.0000  0.0000  0.2500  1
  C  C2  36  0.0358  0.2011  0.9610  1
  N  N3  36  0.0368  0.2103  0.0398  1
  O  O4  36  0.0034  0.7339  0.7031  1
]