data_[Tl4Hg8I24]
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 [15.2249]
_cell_length_b [13.5313]
_cell_length_c [8.0250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl(HgI3)2]
_chemical_formula_sum '[Tl4 Hg8 I24]'
_cell_volume [1633.0194]
_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  4  0.0000  0.1346  0.2500  1.0
  Hg  Hg1  8  0.2031  0.4218  0.2938  1.0
  I  I2  8  0.1082  0.0760  0.6384  1.0
  I  I3  8  0.1236  0.4146  0.5939  1.0
  I  I4  8  0.1550  0.2435  0.0988  1.0
]