data_[Na4Tl40Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.3858]
_cell_length_b [16.0848]
_cell_length_c [16.2074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Na(Tl5Hg)2]
_chemical_formula_sum '[Na4 Tl40 Hg8]'
_cell_volume [1664.7377]
_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
[
  Na  Na0  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  16  0.0000  0.1064  0.3988  1.0
  Tl  Tl2  16  0.0000  0.1798  0.1766  1.0
  Tl  Tl3  8  0.2500  0.0000  0.2500  1.0
  Hg  Hg4  8  0.2500  0.2500  0.0000  1.0
]