data_[Tl18Ag3Hg36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.1286]
_cell_length_b [14.1286]
_cell_length_c [9.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl6AgHg12]
_chemical_formula_sum '[Tl18 Ag3 Hg36]'
_cell_volume [1678.1830]
_cell_formula_units_Z [3]
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  18  0.0129  0.7961  0.4124  1
  Ag  Ag1  3  0.0000  0.0000  0.0000  1
  Hg  Hg2  18  0.0024  0.7952  0.0792  1
  Hg  Hg3  18  0.0112  0.8132  0.7548  1
]