data_[Ba8Na12Tl16]
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 [Cmce]
_cell_length_a [7.1302]
_cell_length_b [19.2287]
_cell_length_c [9.2032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2Na3Tl4]
_chemical_formula_sum '[Ba8 Na12 Tl16]'
_cell_volume [1261.8033]
_cell_formula_units_Z [4]
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  8  0.0000  0.1056  0.5897  1.0
  Na  Na1  8  0.2500  0.2294  0.2500  1.0
  Na  Na2  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  8  0.0000  0.1677  0.9840  1.0
  Tl  Tl4  8  0.2500  0.0644  0.2500  1.0
]