data_[B8C16O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [8.5430]
_cell_length_b [10.1292]
_cell_length_c [7.4725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [B(CO3)2]
_chemical_formula_sum '[B8 C16 O48]'
_cell_volume [646.6212]
_cell_formula_units_Z [8]
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
[
  B  B0  8  0.2322  0.3992  0.8024  1
  C  C1  8  0.1594  0.1760  0.9815  1
  C  C2  4  0.0000  0.4381  0.2500  1
  C  C3  4  0.0470  0.0000  0.5000  1
  O  O4  8  0.0388  0.3204  0.3416  1
  O  O5  8  0.0509  0.0989  0.9128  1
  O  O6  8  0.1182  0.4991  0.8254  1
  O  O7  8  0.1187  0.0592  0.3653  1
  O  O8  8  0.1714  0.2803  0.8913  1
  O  O9  8  0.2466  0.3560  0.6076  1
]