data_[Ca8B12H16Cl4O32]
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 [P2_1/c]
_cell_length_a [8.1379]
_cell_length_b [7.3221]
_cell_length_c [12.7203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2B3H4ClO8]
_chemical_formula_sum '[Ca8 B12 H16 Cl4 O32]'
_cell_volume [757.3515]
_cell_formula_units_Z [4]
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  4  0.0969  0.1583  0.7614  1
  Ca  Ca1  4  0.4811  0.6442  0.2997  1
  B  B2  4  0.2079  0.0013  0.3894  1
  B  B3  4  0.3266  0.0921  0.5687  1
  B  B4  4  0.3966  0.2228  0.9120  1
  H  H5  4  0.0404  0.5711  0.0807  1
  H  H6  4  0.1703  0.7292  0.3777  1
  H  H7  4  0.2286  0.0380  0.9657  1
  H  H8  4  0.3514  0.7108  0.5950  1
  Cl  Cl9  4  0.0902  0.0676  0.1124  1
  O  O10  4  0.0335  0.0674  0.3597  1
  O  O11  4  0.2229  0.5164  0.0052  1
  O  O12  4  0.2297  0.6798  0.8377  1
  O  O13  4  0.2881  0.0557  0.9004  1
  O  O14  4  0.3232  0.1305  0.3459  1
  O  O15  4  0.3376  0.0762  0.6752  1
  O  O16  4  0.4216  0.2277  0.5221  1
  O  O17  4  0.4470  0.6672  0.6366  1
]