data_[Ti2Tl2Hg2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [C2]
_cell_length_a [7.9252]
_cell_length_b [14.6860]
_cell_length_c [7.7198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiTlHgI6]
_chemical_formula_sum '[Ti2 Tl2 Hg2 I12]'
_cell_volume [828.4474]
_cell_formula_units_Z [2]
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
[
  Ti  Ti0  2  0.0000  0.3535  0.0000  1
  Tl  Tl1  2  0.0000  0.6851  0.0000  1
  Hg  Hg2  2  0.0000  0.8501  0.5000  1
  I  I3  4  0.2106  0.3539  0.7860  1
  I  I4  4  0.2147  0.2168  0.2360  1
  I  I5  4  0.2261  0.4848  0.2345  1
]