data_[Ca4B6H26O26]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0962]
_cell_length_b [7.8015]
_cell_length_c [9.6810]
_cell_angle_alpha [107.7496]
_cell_angle_beta [110.6253]
_cell_angle_gamma [94.7651]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2B3(HO)13]
_chemical_formula_sum '[Ca4 B6 H26 O26]'
_cell_volume [466.6911]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.2588  0.0840  0.0363  1
  Ca  Ca1  2  0.4209  0.1142  0.6682  1
  B  B2  2  0.1338  0.4652  0.7086  1
  B  B3  2  0.3103  0.7616  0.7092  1
  B  B4  2  0.3638  0.7164  0.9747  1
  H  H5  2  0.0172  0.2170  0.5292  1
  H  H6  2  0.0678  0.2149  0.2298  1
  H  H7  2  0.0830  0.9078  0.7068  1
  H  H8  2  0.1114  0.4324  0.1470  1
  H  H9  2  0.1281  0.7467  0.0547  1
  H  H10  2  0.1372  0.5010  0.4356  1
  H  H11  2  0.1442  0.8512  0.3694  1
  H  H12  2  0.1651  0.4408  0.9967  1
  H  H13  2  0.1894  0.0090  0.3083  1
  H  H14  2  0.3412  0.5662  0.3523  1
  H  H15  2  0.3656  0.3728  0.9119  1
  H  H16  2  0.4201  0.4592  0.6211  1
  H  H17  2  0.4912  0.2585  0.4116  1
  O  O18  2  0.0510  0.0807  0.1839  1
  O  O19  2  0.0753  0.4858  0.3208  1
  O  O20  2  0.1184  0.2668  0.6433  1
  O  O21  2  0.1222  0.3594  0.0472  1
  O  O22  2  0.1643  0.8691  0.6398  1
  O  O23  2  0.2401  0.5606  0.6359  1
  O  O24  2  0.2527  0.5262  0.8809  1
  O  O25  2  0.2596  0.9481  0.3893  1
  O  O26  2  0.2765  0.8015  0.0915  1
  O  O27  2  0.3595  0.8305  0.8786  1
  O  O28  2  0.4167  0.2594  0.9248  1
  O  O29  2  0.4870  0.6310  0.3971  1
  O  O30  2  0.4978  0.1840  0.3106  1
]