data_[Al4Tl4Hg4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  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 [Imma]
_cell_length_a [8.8048]
_cell_length_b [10.9879]
_cell_length_c [13.8933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [AlTlHgI4]
_chemical_formula_sum '[Al4 Tl4 Hg4 I16]'
_cell_volume [1344.1358]
_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
[
  Al  Al0  4  0.0000  0.2500  0.3609  1.0
  Tl  Tl1  4  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  4  0.2500  0.2500  0.7500  1.0
  I  I3  8  0.0000  0.0523  0.2668  1.0
  I  I4  8  0.2333  0.2500  0.4763  1.0
]