data_[Ba3Tl24Hg18]
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 [R-3]
_cell_length_a [9.2790]
_cell_length_b [9.2790]
_cell_length_c [20.1291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba(Tl4Hg3)2]
_chemical_formula_sum '[Ba3 Tl24 Hg18]'
_cell_volume [1500.9328]
_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  0.0000  1.0
  Tl  Tl1  18  0.0039  0.3261  0.8819  1.0
  Tl  Tl2  6  0.0000  0.0000  0.3107  1.0
  Hg  Hg3  18  0.0083  0.3060  0.3917  1.0
]