data_[Ba12Tl36Zn6Pb6]
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
  Zn  1.6500  1.3500  0.8800
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6052]
_cell_length_b [7.6052]
_cell_length_c [41.7107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Tl6ZnPb]
_chemical_formula_sum '[Ba12 Tl36 Zn6 Pb6]'
_cell_volume [2089.2740]
_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  0.1090  1
  Ba  Ba1  6  0.0000  0.0000  0.2792  1
  Tl  Tl2  18  0.0392  0.5196  0.3030  1
  Tl  Tl3  18  0.0552  0.5276  0.8626  1
  Zn  Zn4  3  -0.0000  -0.0000  0.5000  1
  Zn  Zn5  3  0.0000  0.0000  0.0000  1
  Pb  Pb6  6  0.0000  0.0000  0.4250  1
]