data_[Ba4Tl2O6F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4446]
_cell_length_b [4.5688]
_cell_length_c [13.3423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2TlO3F]
_chemical_formula_sum '[Ba4 Tl2 O6 F2]'
_cell_volume [270.9328]
_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  0.0000  0.0000  0.3539  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  O  O2  4  0.0000  0.0000  0.1666  1
  O  O3  2  0.0000  0.5000  0.5000  1
  F  F4  2  0.0000  0.5000  0.0000  1
]