data_[Tl1Sn1Hg1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1172]
_cell_length_b [7.7848]
_cell_length_c [7.8503]
_cell_angle_alpha [63.3468]
_cell_angle_beta [85.7391]
_cell_angle_gamma [79.6503]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlSnHgBr6]
_chemical_formula_sum '[Tl1 Sn1 Hg1 Br6]'
_cell_volume [382.4026]
_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  0.4760  0.6738  0.6667  1.0
  Sn  Sn1  1  0.5096  0.2840  0.4039  1.0
  Hg  Hg2  1  0.0054  0.0266  0.9935  1.0
  Br  Br3  1  0.1767  0.7091  0.0265  1.0
  Br  Br4  1  0.2544  0.3304  0.6491  1.0
  Br  Br5  1  0.3211  0.0798  0.2859  1.0
  Br  Br6  1  0.6919  0.5844  0.3296  1.0
  Br  Br7  1  0.7563  0.9957  0.6394  1.0
  Br  Br8  1  0.8086  0.3161  0.0057  1.0
]