data_[Tl12Hg12Bi2]
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 [Cmmm]
_cell_length_a [6.6248]
_cell_length_b [11.7681]
_cell_length_c [10.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tl6Hg6Bi]
_chemical_formula_sum '[Tl12 Hg12 Bi2]'
_cell_volume [810.7833]
_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  8  0.2500  0.2500  0.2104  1.0
  Tl  Tl1  4  0.0000  0.5000  0.3391  1.0
  Hg  Hg2  4  0.0000  0.0000  0.3184  1.0
  Hg  Hg3  4  0.0000  0.2277  0.5000  1.0
  Hg  Hg4  4  0.0000  0.3765  0.0000  1.0
  Bi  Bi5  2  0.0000  0.0000  0.0000  1.0
]