data_[Ba3Tl6Hg6Bi6]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5114]
_cell_length_b [5.5114]
_cell_length_c [27.5342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaTl2(HgBi)2]
_chemical_formula_sum '[Ba3 Tl6 Hg6 Bi6]'
_cell_volume [724.3070]
_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
  Tl  Tl1  6  0.0000  0.0000  0.1326  1
  Hg  Hg2  6  0.0000  0.0000  0.3919  1
  Bi  Bi3  6  0.0000  0.0000  0.2502  1
]