data_[Tl8Hg4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [16.3996]
_cell_length_b [14.3406]
_cell_length_c [9.0544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2HgI6]
_chemical_formula_sum '[Tl8 Hg4 I24]'
_cell_volume [1850.4836]
_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
[
  Tl  Tl0  8  0.2139  0.4066  0.0591  1.0
  Hg  Hg1  4  0.0000  0.1531  0.7500  1.0
  I  I2  8  0.0762  0.4139  0.2159  1.0
  I  I3  8  0.1279  0.0352  0.0269  1.0
  I  I4  8  0.1339  0.2666  0.7180  1.0
]