data_[K21Br3O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.0650]
_cell_length_b [14.0650]
_cell_length_c [6.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K7BrO12]
_chemical_formula_sum '[K21 Br3 O36]'
_cell_volume [1116.2642]
_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  18  0.0463  0.8050  0.1696  1
  K  K1  3  0.0000  0.0000  0.5000  1
  Br  Br2  3  0.0000  0.0000  0.0000  1
  O  O3  18  0.0026  0.2023  0.3996  1
  O  O4  18  0.0636  0.5831  0.3854  1
]