data_[K4Ti4F16]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9307]
_cell_length_b [12.0009]
_cell_length_c [5.1019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTiF4]
_chemical_formula_sum '[K4 Ti4 F16]'
_cell_volume [404.4032]
_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  0.0000  0.3274  0.7500  1.0
  Ti  Ti1  4  0.0000  0.0642  0.2500  1.0
  F  F2  8  0.1610  0.1732  0.2191  1.0
  F  F3  8  0.1807  0.0558  0.7349  1.0
]