data_[K4Ti4I4Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9481]
_cell_length_b [7.7121]
_cell_length_c [10.6084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTiICl4]
_chemical_formula_sum '[K4 Ti4 I4 Cl16]'
_cell_volume [1019.6164]
_cell_formula_units_Z [4]
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  4  0.1636  0.5000  0.7606  1.0
  Ti  Ti1  4  0.1979  0.5000  0.2901  1.0
  I  I2  4  0.1785  0.0000  0.8594  1.0
  Cl  Cl3  8  0.1256  0.2467  0.1870  1.0
  Cl  Cl4  4  0.0921  0.5000  0.4123  1.0
  Cl  Cl5  4  0.1515  0.0000  0.5117  1.0
]