data_[Ti1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2517]
_cell_length_b [7.4326]
_cell_length_c [7.6342]
_cell_angle_alpha [97.4736]
_cell_angle_beta [111.1167]
_cell_angle_gamma [116.6618]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiHgI6]
_chemical_formula_sum '[Ti1 Hg1 I6]'
_cell_volume [321.3420]
_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
[
  Ti  Ti0  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg1  1  0.0000  0.5000  0.5000  1.0
  I  I2  2  0.1702  0.2083  0.7765  1.0
  I  I3  2  0.1737  0.4269  0.2521  1.0
  I  I4  2  0.4204  0.0548  0.2209  1.0
]