data_[Tl4Hg9]
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
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [8.2161]
_cell_length_b [8.2161]
_cell_length_c [21.2926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Tl4Hg9]
_chemical_formula_sum '[Tl4 Hg9]'
_cell_volume [1244.7791]
_cell_formula_units_Z [1]
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  3  0.0000  0.5000  0.4488  1
  Tl  Tl1  1  0.0000  0.0000  0.6374  1
  Hg  Hg2  6  0.2078  0.4156  0.5658  1
  Hg  Hg3  2  0.3333  0.6667  0.3419  1
  Hg  Hg4  1  0.0000  0.0000  0.4378  1
]