data_[K4Sc2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.2617]
_cell_length_b [6.2617]
_cell_length_c [8.8344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K2ScF6]
_chemical_formula_sum '[K4 Sc2 F12]'
_cell_volume [299.9819]
_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  0.1068  1
  K  K1  2  0.3333  0.6667  0.8569  1
  Sc  Sc2  2  0.3333  0.6667  0.2755  1
  F  F3  6  0.0373  0.5186  0.1304  1
  F  F4  6  0.1663  0.3325  0.3732  1
]