data_[Ba12C4O20]
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 [I4/mcm]
_cell_length_a [7.3584]
_cell_length_b [7.3584]
_cell_length_c [10.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3CO5]
_chemical_formula_sum '[Ba12 C4 O20]'
_cell_volume [578.6247]
_cell_formula_units_Z [4]
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  8  0.1808  0.6808  0.5000  1.0
  Ba  Ba1  4  0.0000  0.0000  0.2500  1.0
  C  C2  4  0.0000  0.5000  0.2500  1.0
  O  O3  16  0.1115  0.3885  0.3280  1.0
  O  O4  4  0.0000  0.0000  0.0000  1.0
]