data_[Tl36Hg21Bi3]
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 [R-3]
_cell_length_a [13.4401]
_cell_length_b [13.4401]
_cell_length_c [12.4150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl12Hg7Bi]
_chemical_formula_sum '[Tl36 Hg21 Bi3]'
_cell_volume [1942.1486]
_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
[
  Tl  Tl0  18  0.0025  0.5516  0.2559  1.0
  Tl  Tl1  18  0.0743  0.8747  0.3381  1.0
  Hg  Hg2  18  0.1010  0.8948  0.8403  1.0
  Hg  Hg3  3  0.0000  0.0000  0.5000  1.0
  Bi  Bi4  3  0.0000  0.0000  0.0000  1.0
]