data_[K1Ti1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P1]
_cell_length_a [7.7649]
_cell_length_b [7.7860]
_cell_length_c [7.8615]
_cell_angle_alpha [71.5873]
_cell_angle_beta [89.8998]
_cell_angle_gamma [67.7527]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KTiHgI6]
_chemical_formula_sum '[K1 Ti1 Hg1 I6]'
_cell_volume [413.6119]
_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
[
  K  K0  1  0.5751  0.7029  0.7376  1.0
  Ti  Ti1  1  0.4883  0.3475  0.2829  1.0
  Hg  Hg2  1  0.0133  0.8743  0.2715  1.0
  I  I3  1  0.2018  0.6458  0.0137  1.0
  I  I4  1  0.2892  0.1079  0.3407  1.0
  I  I5  1  0.3022  0.4966  0.5435  1.0
  I  I6  1  0.6650  0.1948  0.0217  1.0
  I  I7  1  0.6858  0.5822  0.2381  1.0
  I  I8  1  0.7792  0.0480  0.5504  1.0
]