data_[Ba2Na2Tl12]
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 [Amm2]
_cell_length_a [5.3445]
_cell_length_b [7.9589]
_cell_length_c [12.3246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaNaTl6]
_chemical_formula_sum '[Ba2 Na2 Tl12]'
_cell_volume [524.2462]
_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  0.5000  0.0000  0.6148  1.0
  Na  Na1  2  0.0000  0.0000  0.8928  1.0
  Tl  Tl2  4  0.0000  0.2090  0.1582  1.0
  Tl  Tl3  4  0.5000  0.2211  0.3459  1.0
  Tl  Tl4  2  0.0000  0.0000  0.4123  1.0
  Tl  Tl5  2  0.5000  0.0000  0.0721  1.0
]