data_[Ba12Al6Tl36Cd6]
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
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6840]
_cell_length_b [7.6840]
_cell_length_c [39.3136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2AlTl6Cd]
_chemical_formula_sum '[Ba12 Al6 Tl36 Cd6]'
_cell_volume [2010.2479]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1094  1
  Ba  Ba1  6  0.0000  0.0000  0.2820  1
  Al  Al2  3  -0.0000  -0.0000  0.5000  1
  Al  Al3  3  0.0000  0.0000  0.0000  1
  Tl  Tl4  18  0.0419  0.5209  0.2999  1
  Tl  Tl5  18  0.0537  0.5268  0.8650  1
  Cd  Cd6  6  0.0000  0.0000  0.4264  1
]