data_[Ba6Tl48Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [11.2132]
_cell_length_b [11.2132]
_cell_length_c [17.1114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2Tl16Hg]
_chemical_formula_sum '[Ba6 Tl48 Hg3]'
_cell_volume [1863.2791]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.3366  1
  Ba  Ba1  3  0.0000  0.0000  0.6743  1
  Tl  Tl2  18  0.0292  0.3617  0.6661  1
  Tl  Tl3  9  0.1837  0.3674  0.4810  1
  Tl  Tl4  9  0.1911  0.8089  0.8378  1
  Tl  Tl5  9  0.1995  0.3990  0.1803  1
  Tl  Tl6  3  0.0000  0.0000  0.9080  1
  Hg  Hg7  3  0.0000  0.0000  0.0872  1
]