data_[Ba12Tl4O4]
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 [Cm]
_cell_length_a [14.6948]
_cell_length_b [7.6574]
_cell_length_c [7.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba3TlO]
_chemical_formula_sum '[Ba12 Tl4 O4]'
_cell_volume [733.5091]
_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  4  0.0689  0.2385  0.0923  1.0
  Ba  Ba1  4  0.3026  0.2677  0.6559  1.0
  Ba  Ba2  2  0.0327  0.0000  0.5530  1.0
  Ba  Ba3  2  0.3405  0.0000  0.2409  1.0
  Tl  Tl4  2  0.0825  0.5000  0.6660  1.0
  Tl  Tl5  2  0.2901  0.5000  0.1099  1.0
  O  O6  2  0.1961  0.0000  0.3649  1.0
  O  O7  2  0.4665  0.5000  0.8096  1.0
]