data_[Tl4In6Hg16]
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 [C2/m]
_cell_length_a [18.5916]
_cell_length_b [6.4892]
_cell_length_c [6.0545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2In3Hg8]
_chemical_formula_sum '[Tl4 In6 Hg16]'
_cell_volume [727.3145]
_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  0.1700  0.0000  0.2893  1
  In  In1  4  0.0000  0.2374  0.0000  1
  In  In2  2  0.0000  0.0000  0.5000  1
  Hg  Hg3  8  0.1436  0.2590  0.7882  1
  Hg  Hg4  4  0.0690  0.5000  0.3809  1
  Hg  Hg5  4  0.2182  0.5000  0.2235  1
]