data_[Tl2In2Hg4Bi1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4877]
_cell_length_b [3.4877]
_cell_length_c [25.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Tl2In2Hg4Bi]
_chemical_formula_sum '[Tl2 In2 Hg4 Bi1]'
_cell_volume [264.6810]
_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  0.6667  0.3333  0.5568  1.0
  Tl  Tl1  1  0.6667  0.3333  0.7936  1.0
  In  In2  1  0.0000  0.0000  0.0281  1.0
  In  In3  1  0.6667  0.3333  0.3385  1.0
  Hg  Hg4  1  0.0000  0.0000  0.2328  1.0
  Hg  Hg5  1  0.0000  0.0000  0.4439  1.0
  Hg  Hg6  1  0.6667  0.3333  0.1339  1.0
  Hg  Hg7  1  0.6667  0.3333  0.9197  1.0
  Bi  Bi8  1  0.0000  0.0000  0.6756  1.0
]