data_[Ba1Na3Tl8]
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
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.6956]
_cell_length_b [6.6956]
_cell_length_c [10.4667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaNa3Tl8]
_chemical_formula_sum '[Ba1 Na3 Tl8]'
_cell_volume [406.3699]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4326  1.0
  Na  Na1  1  0.0000  0.0000  0.0493  1.0
  Na  Na2  1  0.6667  0.3333  0.5859  1.0
  Na  Na3  1  0.6667  0.3333  0.9379  1.0
  Tl  Tl4  3  0.1621  0.8379  0.7528  1.0
  Tl  Tl5  3  0.5048  0.0096  0.2459  1.0
  Tl  Tl6  1  0.3333  0.6667  0.5023  1.0
  Tl  Tl7  1  0.3333  0.6667  0.9959  1.0
]