data_[Ba20Na8Tl8]
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 [19.9245]
_cell_length_b [9.5369]
_cell_length_c [9.5325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba5(NaTl)2]
_chemical_formula_sum '[Ba20 Na8 Tl8]'
_cell_volume [1811.3591]
_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  16  0.1176  0.1727  0.6724  1.0
  Ba  Ba1  4  0.0000  0.0000  0.0000  1.0
  Na  Na2  8  0.2175  0.0000  0.0000  1.0
  Tl  Tl3  8  0.0000  0.1228  0.3773  1.0
]