data_[K3Na6Sc3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.4973]
_cell_length_b [7.4973]
_cell_length_c [20.3654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KNa2ScBr6]
_chemical_formula_sum '[K3 Na6 Sc3 Br18]'
_cell_volume [991.3645]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8115  1.0
  Na  Na1  3  0.0000  0.0000  0.0064  1.0
  Na  Na2  3  0.0000  0.0000  0.5210  1.0
  Sc  Sc3  3  0.0000  0.0000  0.3276  1.0
  Br  Br4  9  0.0379  0.3612  0.9224  1.0
  Br  Br5  9  0.0684  0.6977  0.0760  1.0
]