data_[Ca2B4H48C16O4]
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
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0798]
_cell_length_b [7.4774]
_cell_length_c [19.5989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaB2H24(C4O)2]
_chemical_formula_sum '[Ca2 B4 H48 C16 O4]'
_cell_volume [589.4023]
_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  0.0000  0.0000  0.5000  1
  B  B1  4  0.4623  0.1899  0.4333  1
  H  H2  4  0.0091  0.5468  0.4410  1
  H  H3  4  0.0275  0.0076  0.6730  1
  H  H4  4  0.0470  0.0457  0.8272  1
  H  H5  4  0.1335  0.7242  0.2714  1
  H  H6  4  0.2489  0.7387  0.0623  1
  H  H7  4  0.2938  0.2224  0.2644  1
  H  H8  4  0.3040  0.2434  0.3793  1
  H  H9  4  0.3518  0.2486  0.4831  1
  H  H10  4  0.3896  0.5238  0.6919  1
  H  H11  4  0.4147  0.1128  0.0856  1
  H  H12  4  0.4364  0.0930  0.6718  1
  H  H13  4  0.4516  0.0247  0.4333  1
  C  C14  4  0.1176  0.2175  0.2155  1
  C  C15  4  0.1586  0.0484  0.1726  1
  C  C16  4  0.1636  0.1170  0.0990  1
  C  C17  4  0.1712  0.1291  0.6673  1
  O  O18  4  0.0546  0.1976  0.5985  1
]