data_[K2Ti4I16]
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 [C2/m]
_cell_length_a [15.6896]
_cell_length_b [11.0647]
_cell_length_c [7.7042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K(TiI4)2]
_chemical_formula_sum '[K2 Ti4 I16]'
_cell_volume [1311.4624]
_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
[
  K  K0  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti1  4  0.1997  0.0000  0.6643  1.0
  I  I2  8  0.1187  0.1916  0.7467  1.0
  I  I3  4  0.1421  0.5000  0.1616  1.0
  I  I4  4  0.2012  0.0000  0.3268  1.0
]