data_[K1Ba4Ti5O14F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0089]
_cell_length_b [4.0089]
_cell_length_c [20.3308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KBa4Ti5O14F]
_chemical_formula_sum '[K1 Ba4 Ti5 O14 F1]'
_cell_volume [326.7424]
_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  0.0000  0.5000  1
  Ba  Ba1  2  0.0000  0.0000  0.1004  1
  Ba  Ba2  2  0.0000  0.0000  0.3023  1
  Ti  Ti3  2  0.5000  0.5000  0.1992  1
  Ti  Ti4  2  0.5000  0.5000  0.3956  1
  Ti  Ti5  1  0.5000  0.5000  0.0000  1
  O  O6  4  0.0000  0.5000  0.1998  1
  O  O7  4  0.0000  0.5000  0.3985  1
  O  O8  2  0.0000  0.5000  0.0000  1
  O  O9  2  0.5000  0.5000  0.1000  1
  O  O10  2  0.5000  0.5000  0.2999  1
  F  F11  1  0.5000  0.5000  0.5000  1
]