data_[K6Ba4F16]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.8994]
_cell_length_b [13.2171]
_cell_length_c [4.4070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [K3Ba2F8]
_chemical_formula_sum '[K6 Ba4 F16]'
_cell_volume [518.3713]
_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  4  0.2188  0.5000  0.0000  1
  K  K1  2  0.0000  0.0000  0.5000  1
  Ba  Ba2  4  0.0000  0.2644  0.5000  1
  F  F3  8  0.2347  0.1288  0.5000  1
  F  F4  4  0.0000  0.1253  0.0000  1
  F  F5  4  0.0000  0.3695  0.0000  1
]