data_[Tl7Hg2Bi1]
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 [P3m1]
_cell_length_a [5.6579]
_cell_length_b [5.6579]
_cell_length_c [12.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Tl7Hg2Bi]
_chemical_formula_sum '[Tl7 Hg2 Bi1]'
_cell_volume [342.1171]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.2673  1.0
  Tl  Tl1  1  0.0000  0.0000  0.7169  1.0
  Tl  Tl2  1  0.3333  0.6667  0.0638  1.0
  Tl  Tl3  1  0.3333  0.6667  0.5906  1.0
  Tl  Tl4  1  0.6667  0.3333  0.1312  1.0
  Tl  Tl5  1  0.6667  0.3333  0.3851  1.0
  Tl  Tl6  1  0.6667  0.3333  0.8771  1.0
  Hg  Hg7  1  0.3333  0.6667  0.3369  1.0
  Hg  Hg8  1  0.6667  0.3333  0.6272  1.0
  Bi  Bi9  1  0.0000  0.0000  0.9873  1.0
]