data_[Na8Tl4Hg4I24]
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 [C2/c]
_cell_length_a [14.9225]
_cell_length_b [17.4168]
_cell_length_c [8.8664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2TlHgI6]
_chemical_formula_sum '[Na8 Tl4 Hg4 I24]'
_cell_volume [2010.1395]
_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  8  0.1231  0.4029  0.0966  1.0
  Tl  Tl1  4  0.0000  0.0991  0.2500  1.0
  Hg  Hg2  4  0.0000  0.1570  0.7500  1.0
  I  I3  8  0.1066  0.4310  0.4406  1.0
  I  I4  8  0.1225  0.2250  0.0757  1.0
  I  I5  8  0.1400  0.0544  0.7006  1.0
]