data_[Ba8C8O24]
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 [C2/c]
_cell_length_a [9.1711]
_cell_length_b [10.5669]
_cell_length_c [7.4155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCO3]
_chemical_formula_sum '[Ba8 C8 O24]'
_cell_volume [663.2683]
_cell_formula_units_Z [8]
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  0.0000  0.1021  0.7500  1.0
  Ba  Ba1  4  0.0000  0.3556  0.2500  1.0
  C  C2  8  0.2469  0.3794  0.7104  1.0
  O  O3  8  0.1158  0.1247  0.1445  1.0
  O  O4  8  0.1691  0.2754  0.6456  1.0
  O  O5  8  0.1919  0.4869  0.6252  1.0
]