data_[Ba12Tl6O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0909]
_cell_length_b [9.4154]
_cell_length_c [12.5737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Tl3O]
_chemical_formula_sum '[Ba12 Tl6 O2]'
_cell_volume [837.8777]
_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  4  0.0811  0.5411  0.7236  1.0
  Ba  Ba1  4  0.1955  0.2107  0.5656  1.0
  Ba  Ba2  4  0.3631  0.6495  0.5541  1.0
  Tl  Tl3  4  0.3039  0.6116  0.2460  1.0
  Tl  Tl4  2  0.5000  0.0000  0.5000  1.0
  O  O5  2  0.0000  0.0000  0.0000  1.0
]