data_[Ca6B15H6Cl3O30]
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
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3350]
_cell_length_b [6.5504]
_cell_length_c [17.6957]
_cell_angle_alpha [86.1440]
_cell_angle_beta [79.7153]
_cell_angle_gamma [61.1834]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2B5H2ClO10]
_chemical_formula_sum '[Ca6 B15 H6 Cl3 O30]'
_cell_volume [632.8966]
_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
[
  Ca  Ca0  1  0.1857  0.4692  0.8457  1
  Ca  Ca1  1  0.3016  0.5702  0.5157  1
  Ca  Ca2  1  0.3380  0.9942  0.3328  1
  Ca  Ca3  1  0.5353  0.4330  0.1846  1
  Ca  Ca4  1  0.6559  0.0251  0.6653  1
  Ca  Ca5  1  0.9968  0.0034  0.9986  1
  B  B6  1  0.0205  0.5492  0.1816  1
  B  B7  1  0.1690  0.0385  0.7074  1
  B  B8  1  0.1959  0.1043  0.1506  1
  B  B9  1  0.2033  0.0551  0.5578  1
  B  B10  1  0.2683  0.9212  0.8395  1
  B  B11  1  0.5234  0.9975  0.0408  1
  B  B12  1  0.5711  0.9886  0.8908  1
  B  B13  1  0.6204  0.8817  0.1740  1
  B  B14  1  0.6333  0.8939  0.4838  1
  B  B15  1  0.6683  0.5880  0.8457  1
  B  B16  1  0.8346  0.1182  0.5071  1
  B  B17  1  0.8427  0.1433  0.8178  1
  B  B18  1  0.8610  0.9890  0.3742  1
  B  B19  1  0.9010  0.4531  0.5137  1
  B  B20  1  0.9217  0.9542  0.2246  1
  H  H21  1  0.0096  0.5329  0.0112  1
  H  H22  1  0.0628  0.5212  0.3534  1
  H  H23  1  0.2822  0.4911  0.0036  1
  H  H24  1  0.6460  0.5747  0.6804  1
  H  H25  1  0.8798  0.4400  0.3349  1
  H  H26  1  0.9226  0.5062  0.6804  1
  Cl  Cl27  1  0.3099  0.5033  0.6815  1
  Cl  Cl28  1  0.4667  0.5191  0.3504  1
  Cl  Cl29  1  0.6467  0.4694  0.0259  1
  O  O30  1  0.0214  0.9583  0.8591  1
  O  O31  1  0.0514  0.3884  0.3368  1
  O  O32  1  0.0949  0.7062  0.1972  1
  O  O33  1  0.1291  0.5770  0.9824  1
  O  O34  1  0.1302  0.2995  0.5302  1
  O  O35  1  0.2033  0.3270  0.1639  1
  O  O36  1  0.2802  0.0329  0.6335  1
  O  O37  1  0.2822  0.0507  0.0647  1
  O  O38  1  0.3145  0.0409  0.8971  1
  O  O39  1  0.3191  0.0023  0.7609  1
  O  O40  1  0.3726  0.9222  0.1934  1
  O  O41  1  0.4087  0.8811  0.5035  1
  O  O42  1  0.4274  0.6619  0.8422  1
  O  O43  1  0.6036  0.1603  0.8384  1
  O  O44  1  0.6242  0.0826  0.5264  1
  O  O45  1  0.6277  0.0068  0.9670  1
  O  O46  1  0.6648  0.0084  0.2300  1
  O  O47  1  0.6721  0.9370  0.3975  1
  O  O48  1  0.6790  0.9493  0.0937  1
  O  O49  1  0.7336  0.3778  0.5118  1
  O  O50  1  0.7441  0.7445  0.8601  1
  O  O51  1  0.7662  0.6314  0.6710  1
  O  O52  1  0.7776  0.6233  0.1809  1
  O  O53  1  0.8511  0.3633  0.8322  1
  O  O54  1  0.8614  0.6744  0.4975  1
  O  O55  1  0.9277  0.0912  0.7311  1
  O  O56  1  0.9574  0.1203  0.1705  1
  O  O57  1  0.9698  0.0322  0.4281  1
  O  O58  1  0.9708  0.9868  0.3004  1
  O  O59  1  0.9998  0.0017  0.5637  1
]