data_[Ba24Tl12F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.7288]
_cell_length_b [16.6359]
_cell_length_c [7.6455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba6Tl3F]
_chemical_formula_sum '[Ba24 Tl12 F4]'
_cell_volume [1746.1607]
_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  0.1570  0.2879  0.7924  1
  Ba  Ba1  8  0.2204  0.4709  0.3065  1
  Ba  Ba2  4  0.0000  0.0760  0.0264  1
  Ba  Ba3  4  0.0000  0.3028  0.2862  1
  Tl  Tl4  8  0.1199  0.1267  0.4749  1
  Tl  Tl5  4  0.0000  0.4776  0.5863  1
  F  F6  4  0.0000  0.2402  0.9679  1
]