data_[Ba12Na3Tl6Zn3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0727]
_cell_length_b [6.0727]
_cell_length_c [29.8865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4NaTl2Zn]
_chemical_formula_sum '[Ba12 Na3 Tl6 Zn3]'
_cell_volume [954.4959]
_cell_formula_units_Z [3]
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  0.1316  1.0
  Ba  Ba1  6  0.0000  0.0000  0.3823  1.0
  Na  Na2  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  6  0.0000  0.0000  0.2550  1.0
  Zn  Zn4  3  -0.0000  -0.0000  0.5000  1.0
]