data_[Tl2In2Hg1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0953]
_cell_length_b [8.8506]
_cell_length_c [8.9377]
_cell_angle_alpha [65.7438]
_cell_angle_beta [80.1829]
_cell_angle_gamma [69.3169]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2In2HgBr6]
_chemical_formula_sum '[Tl2 In2 Hg1 Br6]'
_cell_volume [478.5216]
_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  2  0.2512  0.4540  0.2140  1.0
  In  In1  2  0.1395  0.9552  0.8830  1.0
  Hg  Hg2  1  0.5000  0.5000  0.5000  1.0
  Br  Br3  2  0.1087  0.7107  0.8033  1.0
  Br  Br4  2  0.1427  0.2299  0.6228  1.0
  Br  Br5  2  0.4985  0.2244  0.9983  1.0
]