data_[Tl1In6Hg6]
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 [P6/mmm]
_cell_length_a [6.4780]
_cell_length_b [6.4780]
_cell_length_c [10.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Tl(InHg)6]
_chemical_formula_sum '[Tl1 In6 Hg6]'
_cell_volume [371.4468]
_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  1  0.0000  0.0000  0.0000  1.0
  In  In1  6  0.0000  0.5000  0.2504  1.0
  Hg  Hg2  2  0.0000  0.0000  0.3475  1.0
  Hg  Hg3  2  0.3333  0.6667  0.0000  1.0
  Hg  Hg4  2  0.3333  0.6667  0.5000  1.0
]