data_[Tl4Hg2I4]
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 [P4/mbm]
_cell_length_a [9.4454]
_cell_length_b [9.4454]
_cell_length_c [4.5838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Tl2HgI2]
_chemical_formula_sum '[Tl4 Hg2 I4]'
_cell_volume [408.9460]
_cell_formula_units_Z [2]
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  0.1440  0.6440  0.0000  1.0
  Hg  Hg1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.1598  0.3402  0.5000  1.0
]