data_[K12B36O60]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4232]
_cell_length_b [6.7295]
_cell_length_c [21.4285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KB3O5]
_chemical_formula_sum '[K12 B36 O60]'
_cell_volume [1354.5410]
_cell_formula_units_Z [12]
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  4  0.0646  0.0464  0.2625  1
  K  K1  4  0.2383  0.6995  0.5364  1
  K  K2  4  0.4018  0.6869  0.3817  1
  B  B3  4  0.0217  0.2023  0.1126  1
  B  B4  4  0.1028  0.1391  0.8996  1
  B  B5  4  0.1416  0.0069  0.4202  1
  B  B6  4  0.2081  0.0787  0.6672  1
  B  B7  4  0.2599  0.2426  0.5709  1
  B  B8  4  0.3271  0.2492  0.4625  1
  B  B9  4  0.3578  0.7031  0.2156  1
  B  B10  4  0.4124  0.0186  0.2774  1
  B  B11  4  0.4807  0.2115  0.3710  1
  O  O12  4  0.0173  0.0007  0.8686  1
  O  O13  4  0.0584  0.1606  0.3919  1
  O  O14  4  0.0877  0.1947  0.6694  1
  O  O15  4  0.1056  0.6887  0.9132  1
  O  O16  4  0.1246  0.1846  0.0640  1
  O  O17  4  0.2268  0.0957  0.9342  1
  O  O18  4  0.2296  0.5731  0.2086  1
  O  O19  4  0.2642  0.0473  0.4565  1
  O  O20  4  0.3044  0.1217  0.6222  1
  O  O21  4  0.3208  0.6278  0.7551  1
  O  O22  4  0.3601  0.2122  0.0299  1
  O  O23  4  0.3792  0.0957  0.3358  1
  O  O24  4  0.3979  0.7274  0.6541  1
  O  O25  4  0.4600  0.2330  0.9310  1
  O  O26  4  0.4734  0.5870  0.2508  1
]