data_[Ba2C2O6]
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 [Pmmn]
_cell_length_a [5.3323]
_cell_length_b [5.5974]
_cell_length_c [4.6841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [BaCO3]
_chemical_formula_sum '[Ba2 C2 O6]'
_cell_volume [139.8050]
_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  0.0000  0.5000  0.6243  1.0
  C  C1  2  0.0000  0.0000  0.9960  1.0
  O  O2  4  0.0000  0.2017  0.1340  1.0
  O  O3  2  0.0000  0.0000  0.7172  1.0
]