data_[Ba3Tl6C6O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7038]
_cell_length_b [5.7038]
_cell_length_c [21.3388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaTl2(CO3)2]
_chemical_formula_sum '[Ba3 Tl6 C6 O18]'
_cell_volume [601.2090]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1.0
  Tl  Tl1  6  0.0000  0.0000  0.2956  1.0
  C  C2  6  0.0000  0.0000  0.0832  1.0
  O  O3  18  0.0714  0.5357  0.7500  1.0
]