data_[Tl2Hg1As1I6]
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
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2068]
_cell_length_b [8.3336]
_cell_length_c [8.4293]
_cell_angle_alpha [91.7288]
_cell_angle_beta [117.6300]
_cell_angle_gamma [119.0594]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2HgAsI6]
_chemical_formula_sum '[Tl2 Hg1 As1 I6]'
_cell_volume [421.4797]
_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  0.0572  0.0280  0.0860  1.0
  Tl  Tl1  1  0.0596  0.5233  0.5901  1.0
  Hg  Hg2  1  0.6420  0.8233  0.4671  1.0
  As  As3  1  0.6487  0.3262  0.9730  1.0
  I  I4  1  0.1214  0.4816  0.2105  1.0
  I  I5  1  0.1798  0.1658  0.7436  1.0
  I  I6  1  0.5780  0.0951  0.2160  1.0
  I  I7  1  0.5838  0.0154  0.7307  1.0
  I  I8  1  0.7260  0.6383  0.2258  1.0
  I  I9  1  0.7267  0.5645  0.7419  1.0
]