data_[K6Rb3Sc3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Rb  0.8200  2.3500  1.6600
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.0654]
_cell_length_b [8.0654]
_cell_length_c [20.8747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2RbScBr6]
_chemical_formula_sum '[K6 Rb3 Sc3 Br18]'
_cell_volume [1175.9864]
_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
[
  Rb  Rb0  3  0.0000  0.0000  0.1851  1
  K  K1  3  0.0000  0.0000  0.4688  1
  K  K2  3  0.0000  0.0000  0.9802  1
  Sc  Sc3  3  0.0000  0.0000  0.6751  1
  Br  Br4  9  0.0355  0.2931  0.7462  1
  Br  Br5  9  0.0765  0.6824  0.2637  1
]