data_[Ti2Ag2Hg2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [C2]
_cell_length_a [7.6342]
_cell_length_b [12.8373]
_cell_length_c [7.8118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiAgHgI6]
_chemical_formula_sum '[Ti2 Ag2 Hg2 I12]'
_cell_volume [711.1952]
_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  0.3462  0.5000  1.0
  Ag  Ag1  2  0.0000  0.6915  0.5000  1.0
  Hg  Hg2  2  0.0000  0.8633  0.0000  1.0
  I  I3  4  0.2153  0.5065  0.7217  1.0
  I  I4  4  0.2189  0.3433  0.2837  1.0
  I  I5  4  0.2374  0.1992  0.7311  1.0
]