data_[Ba16Al2Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.9145]
_cell_length_b [9.7403]
_cell_length_c [17.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba8AlTl2]
_chemical_formula_sum '[Ba16 Al2 Tl4]'
_cell_volume [1000.5064]
_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  8  0.0000  0.2227  0.3428  1
  Ba  Ba1  4  0.0000  0.0000  0.1380  1
  Ba  Ba2  4  0.0000  0.3189  0.0000  1
  Al  Al3  2  0.0000  0.5000  0.5000  1
  Tl  Tl4  4  0.0000  0.5000  0.1895  1
]