data_[Tl6Hg12Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/m]
_cell_length_a [11.1626]
_cell_length_b [3.4805]
_cell_length_c [15.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3Hg6Bi]
_chemical_formula_sum '[Tl6 Hg12 Bi2]'
_cell_volume [617.3199]
_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  2  0.1423  0.7500  0.0226  1.0
  Tl  Tl1  2  0.3032  0.7500  0.7872  1.0
  Tl  Tl2  2  0.3455  0.2500  0.5270  1.0
  Hg  Hg3  2  0.1091  0.7500  0.4433  1.0
  Hg  Hg4  2  0.1260  0.2500  0.6505  1.0
  Hg  Hg5  2  0.2169  0.2500  0.2882  1.0
  Hg  Hg6  2  0.3759  0.7500  0.1552  1.0
  Hg  Hg7  2  0.3936  0.2500  0.9565  1.0
  Hg  Hg8  2  0.4773  0.2500  0.3386  1.0
  Bi  Bi9  2  0.0091  0.7500  0.8241  1.0
]