data_[B3C9]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.5000]
_cell_length_b [2.5282]
_cell_length_c [11.7701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BC3]
_chemical_formula_sum '[B3 C9]'
_cell_volume [74.3917]
_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
[
  B  B0  1  0.0000  0.5000  0.0614  1
  B  B1  1  0.0000  0.5000  0.4306  1
  B  B2  1  0.5000  0.5000  0.1755  1
  C  C3  1  0.0000  0.0000  0.3369  1
  C  C4  1  0.0000  0.0000  0.6713  1
  C  C5  1  0.0000  0.0000  0.9748  1
  C  C6  1  0.0000  0.5000  0.7469  1
  C  C7  1  0.5000  0.0000  0.2667  1
  C  C8  1  0.5000  0.0000  0.5929  1
  C  C9  1  0.5000  0.0000  0.9004  1
  C  C10  1  0.5000  0.5000  0.5197  1
  C  C11  1  0.5000  0.5000  0.8228  1
]