data_[Ba2Al4Tl2]
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 [Imm2]
_cell_length_a [4.6531]
_cell_length_b [6.2179]
_cell_length_c [8.3982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaAl2Tl]
_chemical_formula_sum '[Ba2 Al4 Tl2]'
_cell_volume [242.9819]
_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  2  0.0000  0.0000  0.5130  1
  Al  Al1  2  0.0000  0.0000  0.9652  1
  Al  Al2  2  0.0000  0.5000  0.3106  1
  Tl  Tl3  2  0.0000  0.5000  0.7112  1
]