data_[K1Ti1I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7247]
_cell_length_b [7.0928]
_cell_length_c [7.8839]
_cell_angle_alpha [100.7948]
_cell_angle_beta [111.8854]
_cell_angle_gamma [97.5418]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KTiI6]
_chemical_formula_sum '[K1 Ti1 I6]'
_cell_volume [334.3173]
_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  0.0000  0.5000  0.5000  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.2073  0.1009  0.7775  1.0
  I  I3  2  0.2092  0.6858  0.0410  1.0
  I  I4  2  0.3454  0.2334  0.3214  1.0
]