data_[K18I18Br54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [19.2336]
_cell_length_b [19.2336]
_cell_length_c [13.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KIBr3]
_chemical_formula_sum '[K18 I18 Br54]'
_cell_volume [4376.3771]
_cell_formula_units_Z [18]
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  18  0.0193  0.5785  0.8217  1
  I  I1  18  0.0480  0.8480  0.8301  1
  Br  Br2  18  0.0186  0.4188  0.9365  1
  Br  Br3  18  0.0483  0.2287  0.0138  1
  Br  Br4  18  0.0538  0.2096  0.6959  1
]