data_[Tl12Hg10Bi2]
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 [5.4519]
_cell_length_b [16.3344]
_cell_length_c [8.0211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tl6Hg5Bi]
_chemical_formula_sum '[Tl12 Hg10 Bi2]'
_cell_volume [714.3085]
_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  0.0000  0.1673  0.2549  1
  Tl  Tl1  4  0.0000  0.5000  0.2502  1
  Hg  Hg2  4  0.0000  0.3332  0.0000  1
  Hg  Hg3  4  0.0000  0.3343  0.5000  1
  Hg  Hg4  2  0.0000  0.0000  0.5000  1
  Bi  Bi5  2  0.0000  0.0000  0.0000  1
]