data_[Na1Tl2Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8966]
_cell_length_b [8.2844]
_cell_length_c [8.6575]
_cell_angle_alpha [98.1782]
_cell_angle_beta [117.0310]
_cell_angle_gamma [107.4874]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaTl2HgI6]
_chemical_formula_sum '[Na1 Tl2 Hg1 I6]'
_cell_volume [454.5246]
_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
[
  Na  Na0  1  0.3597  0.0424  0.6758  1.0
  Tl  Tl1  1  0.9425  0.4273  0.5274  1.0
  Tl  Tl2  1  0.9662  0.9474  0.9846  1.0
  Hg  Hg3  1  0.4356  0.5995  0.1734  1.0
  I  I4  1  0.1574  0.2343  0.4028  1.0
  I  I5  1  0.2040  0.7224  0.2810  1.0
  I  I6  1  0.4460  0.7349  0.8817  1.0
  I  I7  1  0.4726  0.2721  0.1007  1.0
  I  I8  1  0.8230  0.2495  0.7780  1.0
  I  I9  1  0.8697  0.7852  0.5330  1.0
]