data_[Ba18C72O72F108]
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
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [21.5954]
_cell_length_b [21.5954]
_cell_length_c [10.6836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaC4(O2F3)2]
_chemical_formula_sum '[Ba18 C72 O72 F108]'
_cell_volume [4314.8912]
_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  18  0.0250  0.4088  0.4610  1
  C  C1  18  0.0445  0.7696  0.5328  1
  C  C2  18  0.0785  0.1876  0.1189  1
  C  C3  18  0.0845  0.8532  0.5330  1
  C  C4  18  0.0929  0.5677  0.6995  1
  O  O5  18  0.0158  0.7405  0.4307  1
  O  O6  18  0.0266  0.6213  0.2989  1
  O  O7  18  0.0585  0.7961  0.0741  1
  O  O8  18  0.0749  0.5339  0.5976  1
  F  F9  18  0.0258  0.1326  0.0537  1
  F  F10  18  0.0404  0.8787  0.5043  1
  F  F11  18  0.0483  0.2233  0.1763  1
  F  F12  18  0.0592  0.8994  0.2102  1
  F  F13  18  0.0741  0.5278  0.1149  1
  F  F14  18  0.1001  0.5520  0.3143  1
]