data_[Ba4C8O18]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3139]
_cell_length_b [8.7676]
_cell_length_c [9.5522]
_cell_angle_alpha [64.4164]
_cell_angle_beta [84.6360]
_cell_angle_gamma [83.4253]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2C4O9]
_chemical_formula_sum '[Ba4 C8 O18]'
_cell_volume [473.2320]
_cell_formula_units_Z [2]
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  2  0.2099  0.1411  0.5725  1
  Ba  Ba1  2  0.2802  0.5304  0.8013  1
  C  C2  2  0.1375  0.2210  0.1883  1
  C  C3  2  0.1884  0.5873  0.3163  1
  C  C4  2  0.3296  0.6835  0.3715  1
  C  C5  2  0.3861  0.2093  0.1930  1
  O  O6  2  0.0087  0.3652  0.6966  1
  O  O7  2  0.0304  0.1435  0.3157  1
  O  O8  2  0.0555  0.3141  0.0604  1
  O  O9  2  0.0858  0.9889  0.9681  1
  O  O10  2  0.2395  0.7414  0.4651  1
  O  O11  2  0.2803  0.4606  0.2964  1
  O  O12  2  0.4687  0.1210  0.3239  1
  O  O13  2  0.4750  0.3089  0.6750  1
  O  O14  2  0.4875  0.2965  0.0685  1
]