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 [P2_1]
_cell_length_a [4.5801]
_cell_length_b [5.4039]
_cell_length_c [6.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BaCO3]
_chemical_formula_sum '[Ba2 C2 O6]'
_cell_volume [164.9460]
_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  0.3216  0.7658  0.2278  1.0
  C  C1  2  0.2652  0.7695  0.7514  1.0
  O  O2  2  0.1836  0.5538  0.8008  1.0
  O  O3  2  0.1919  0.9697  0.8310  1.0
  O  O4  2  0.4358  0.7852  0.6324  1.0
]