data_[Tl8Ag4Hg4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  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 [4.5475]
_cell_length_b [21.8440]
_cell_length_c [14.5426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2AgHgI5]
_chemical_formula_sum '[Tl8 Ag4 Hg4 I20]'
_cell_volume [1444.5968]
_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  0.1272  0.3143  1.0
  Tl  Tl1  4  0.0000  0.1369  0.6850  1.0
  Ag  Ag2  4  0.0000  0.2278  0.0333  1.0
  Hg  Hg3  4  0.0000  0.4343  0.4323  1.0
  I  I4  4  0.0000  0.0389  0.0475  1.0
  I  I5  4  0.0000  0.2951  0.6618  1.0
  I  I6  4  0.0000  0.3078  0.3803  1.0
  I  I7  4  0.0000  0.3575  0.0032  1.0
  I  I8  4  0.0000  0.4993  0.7663  1.0
]