data_[K3Rb3Ba6Br18]
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
  Ba  0.8900  2.1500  1.4900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.4577]
_cell_length_b [8.4577]
_cell_length_c [22.0005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KRbBa2Br6]
_chemical_formula_sum '[K3 Rb3 Ba6 Br18]'
_cell_volume [1362.9110]
_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  0.1952  1.0
  K  K1  3  0.0000  0.0000  0.6902  1.0
  Ba  Ba2  3  0.0000  0.0000  0.4821  1.0
  Ba  Ba3  3  0.0000  0.0000  0.9850  1.0
  Br  Br4  9  0.0193  0.3073  0.0805  1.0
  Br  Br5  9  0.0288  0.6324  0.2481  1.0
]