data_[Ba2Cu1C12O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  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 [7.7721]
_cell_length_b [8.2436]
_cell_length_c [9.9696]
_cell_angle_alpha [111.9737]
_cell_angle_beta [93.1841]
_cell_angle_gamma [114.2740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Cu(C2O3)6]
_chemical_formula_sum '[Ba2 Cu1 C12 O18]'
_cell_volume [523.1531]
_cell_formula_units_Z [1]
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  0.2002  0.8296  0.5531  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  C  C2  2  0.1822  0.4329  0.9983  1
  C  C3  2  0.2191  0.5844  0.1533  1
  C  C4  2  0.3390  0.5900  0.9671  1
  C  C5  2  0.3607  0.4807  0.5133  1
  C  C6  2  0.3759  0.7387  0.1252  1
  C  C7  2  0.4680  0.3636  0.5027  1
  O  O8  2  0.0057  0.8480  0.8063  1
  O  O9  2  0.0359  0.0675  0.5709  1
  O  O10  2  0.0740  0.2552  0.9243  1
  O  O11  2  0.1492  0.5832  0.2615  1
  O  O12  2  0.1763  0.1736  0.1870  1
  O  O13  2  0.1973  0.4668  0.5287  1
  O  O14  2  0.4083  0.5933  0.8610  1
  O  O15  2  0.4401  0.2046  0.5049  1
  O  O16  2  0.4922  0.9150  0.2007  1
]