data_[Na4Tl8Hg4I20]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6573]
_cell_length_b [21.6284]
_cell_length_c [14.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaTl2HgI5]
_chemical_formula_sum '[Na4 Tl8 Hg4 I20]'
_cell_volume [1507.3002]
_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  0.2042  0.0297  1.0
  Tl  Tl1  4  0.0000  0.1373  0.3296  1.0
  Tl  Tl2  4  0.0000  0.1391  0.6782  1.0
  Hg  Hg3  4  0.0000  0.4434  0.4211  1.0
  I  I4  4  0.0000  0.0426  0.0373  1.0
  I  I5  4  0.0000  0.2962  0.6760  1.0
  I  I6  4  0.0000  0.3137  0.3738  1.0
  I  I7  4  0.0000  0.3506  0.0118  1.0
  I  I8  4  0.0000  0.4864  0.7664  1.0
]