data_[Tl1Hg2Bi1Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9828]
_cell_length_b [8.0628]
_cell_length_c [9.6459]
_cell_angle_alpha [111.0971]
_cell_angle_beta [91.0546]
_cell_angle_gamma [97.4494]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlHg2BiBr8]
_chemical_formula_sum '[Tl1 Hg2 Bi1 Br8]'
_cell_volume [501.1509]
_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  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  2  0.4429  0.2598  0.3014  1.0
  Bi  Bi2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.1663  0.7939  0.7271  1.0
  Br  Br4  2  0.2325  0.8768  0.1806  1.0
  Br  Br5  2  0.3091  0.3065  0.0654  1.0
  Br  Br6  2  0.4034  0.3062  0.5760  1.0
]