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 [C2/m]
_cell_length_a [21.2365]
_cell_length_b [6.1142]
_cell_length_c [8.4093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8AlTl2]
_chemical_formula_sum '[Ba16 Al2 Tl4]'
_cell_volume [1032.9635]
_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  0.0285  0.0000  0.7950  1.0
  Ba  Ba1  4  0.0961  0.5000  0.4379  1.0
  Ba  Ba2  4  0.1632  0.5000  0.9563  1.0
  Ba  Ba3  4  0.2015  0.0000  0.3016  1.0
  Al  Al4  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl5  4  0.1838  0.0000  0.7010  1.0
]