data_[B12C12O48]
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 [C2]
_cell_length_a [13.6722]
_cell_length_b [4.1480]
_cell_length_c [10.8304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BCO4]
_chemical_formula_sum '[B12 C12 O48]'
_cell_volume [614.1800]
_cell_formula_units_Z [12]
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  4  0.0434  0.4669  0.2232  1
  B  B1  4  0.1438  0.8195  0.5298  1
  B  B2  4  0.1712  0.9729  0.9075  1
  C  C3  4  0.0523  0.9708  0.7225  1
  C  C4  4  0.1426  0.4717  0.0321  1
  C  C5  4  0.1708  0.3204  0.4042  1
  O  O6  4  0.0261  0.8177  0.2240  1
  O  O7  4  0.0411  0.3008  0.7297  1
  O  O8  4  0.0567  0.8986  0.5991  1
  O  O9  4  0.0610  0.3725  0.0953  1
  O  O10  4  0.1329  0.7973  0.0123  1
  O  O11  4  0.1334  0.4773  0.5040  1
  O  O12  4  0.1349  0.4223  0.2921  1
  O  O13  4  0.1352  0.8634  0.7858  1
  O  O14  4  0.1519  0.3138  0.9213  1
  O  O15  4  0.1559  0.9954  0.4137  1
  O  O16  4  0.2246  0.3909  0.1036  1
  O  O17  4  0.2299  0.9030  0.6067  1
]