data_[Tl16Hg4Bi2]
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 [C2/m]
_cell_length_a [16.2466]
_cell_length_b [5.7505]
_cell_length_c [8.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl8Hg2Bi]
_chemical_formula_sum '[Tl16 Hg4 Bi2]'
_cell_volume [688.3023]
_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  4  0.0511  0.0000  0.7333  1.0
  Tl  Tl1  4  0.0964  0.5000  0.4599  1.0
  Tl  Tl2  4  0.1421  0.0000  0.1957  1.0
  Tl  Tl3  4  0.1836  0.5000  0.9280  1.0
  Hg  Hg4  4  0.2246  0.0000  0.6346  1.0
  Bi  Bi5  2  0.0000  0.5000  0.0000  1.0
]