data_[Tl4Hg8I20]
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 [Cmcm]
_cell_length_a [7.0735]
_cell_length_b [22.0514]
_cell_length_c [12.9219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlHg2I5]
_chemical_formula_sum '[Tl4 Hg8 I20]'
_cell_volume [2015.5549]
_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  0.1744  0.2500  1
  Hg  Hg1  8  0.0000  0.2001  0.5598  1
  I  I2  8  0.0000  0.0850  0.0106  1
  I  I3  8  0.0000  0.2986  0.0811  1
  I  I4  4  0.0000  0.2686  0.7500  1
]