data_[Cs4Tl8Hg4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [5.6123]
_cell_length_b [16.1224]
_cell_length_c [17.3149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTl2HgI4]
_chemical_formula_sum '[Cs4 Tl8 Hg4 I16]'
_cell_volume [1566.7204]
_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
[
  Cs  Cs0  4  0.0000  0.1392  0.7500  1.0
  Tl  Tl1  8  0.0000  0.3725  0.5443  1.0
  Hg  Hg2  4  0.0000  0.1121  0.2500  1.0
  I  I3  8  0.0000  0.2566  0.1198  1.0
  I  I4  4  0.0000  0.0000  0.0000  1.0
  I  I5  4  0.0000  0.4389  0.7500  1.0
]