data_[K6Al2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0767]
_cell_length_b [6.1957]
_cell_length_c [10.5524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3AlF6]
_chemical_formula_sum '[K6 Al2 F12]'
_cell_volume [325.4444]
_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  0.2421  0.0394  0.7507  1.0
  K  K1  2  0.5000  0.0000  0.5000  1.0
  Al  Al2  2  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.1162  0.2447  0.9541  1.0
  F  F4  4  0.2124  0.6681  0.4664  1.0
  F  F5  4  0.2801  0.0286  0.2055  1.0
]