data_[Tl2Ag1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6898]
_cell_length_b [8.2153]
_cell_length_c [8.9147]
_cell_angle_alpha [65.0364]
_cell_angle_beta [64.7833]
_cell_angle_gamma [63.5580]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2AgHgI6]
_chemical_formula_sum '[Tl2 Ag1 Hg1 I6]'
_cell_volume [437.0442]
_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  0.0077  0.9228  0.0361  1.0
  Tl  Tl1  1  0.5676  0.4051  0.5014  1.0
  Ag  Ag2  1  0.3197  0.0181  0.3359  1.0
  Hg  Hg3  1  0.8305  0.5252  0.8043  1.0
  I  I4  1  0.0091  0.2566  0.1764  1.0
  I  I5  1  0.0697  0.7373  0.6956  1.0
  I  I6  1  0.1678  0.2355  0.5719  1.0
  I  I7  1  0.4629  0.7716  0.1323  1.0
  I  I8  1  0.5598  0.3358  0.9542  1.0
  I  I9  1  0.6668  0.8071  0.4536  1.0
]