data_[Tl18In6Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.2349]
_cell_length_b [5.2349]
_cell_length_c [35.3714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Tl9In3Hg2]
_chemical_formula_sum '[Tl18 In6 Hg4]'
_cell_volume [969.3340]
_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  0.0000  0.0000  0.0953  1
  Tl  Tl1  4  0.0000  0.0000  0.1983  1
  Tl  Tl2  4  0.0000  0.0000  0.2995  1
  Tl  Tl3  4  0.0000  0.0000  0.4017  1
  Tl  Tl4  2  0.0000  0.0000  0.5000  1
  In  In5  4  0.0000  0.5000  0.6483  1
  In  In6  2  0.0000  0.5000  0.2500  1
  Hg  Hg7  4  0.0000  0.5000  0.0440  1
]