data_BH9(CO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BH9(CO)3
_chemical_formula_sum   'B2 H18 C6 O6'
_cell_volume   212.41
_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
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.0  0.26  1.0
  H  H8  1  0.82  0.11  0.23  1.0
  H  H9  1  0.24  0.65  0.23  1.0
  H  H10  1  0.0  0.62  0.23  1.0
  H  H11  1  0.45  0.98  0.13  1.0
  H  H12  1  0.17  0.65  0.13  1.0
  H  H13  1  0.39  0.15  0.13  1.0
  H  H14  1  0.82  0.11  0.02  1.0
  H  H15  1  0.24  0.65  0.02  1.0
  H  H16  1  0.0  0.62  0.02  1.0
  H  H17  1  0.69  0.76  0.49  1.0
  H  H18  1  0.45  0.73  0.49  1.0
  H  H19  1  0.86  0.28  0.49  1.0
  H  H20  1  0.3  0.24  0.38  1.0
  H  H21  1  0.52  0.74  0.38  1.0
  H  H22  1  0.24  0.41  0.38  1.0
  H  H23  1  0.69  0.76  0.28  1.0
  H  H24  1  0.45  0.73  0.28  1.0
  H  H25  1  0.86  0.28  0.28  1.0
  C  C2  1  0.91  0.48  0.13  1.0
  C  C3  1  0.65  0.9  0.13  1.0
  C  C4  1  0.5  0.01  0.13  1.0
  C  C5  1  0.19  0.38  0.38  1.0
  C  C6  1  0.03  0.49  0.38  1.0
  C  C7  1  0.78  0.9  0.38  1.0
  O  O26  1  0.42  0.19  0.13  1.0
  O  O27  1  0.14  0.43  0.13  1.0
  O  O28  1  0.44  0.15  0.13  1.0
  O  O29  1  0.24  0.24  0.38  1.0
  O  O30  1  0.55  0.96  0.38  1.0
  O  O31  1  0.27  0.19  0.38  1.0

data_BH9(CO)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   7.37
_cell_length_c   7.37
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BH9(CO)3
_chemical_formula_sum   'B2 H18 C6 O6'
_cell_volume   212.41
_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
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.26  0.0  0.0  1.0
  H  H2  1  0.02  0.0  0.62  1.0
  H  H3  1  0.02  0.24  0.65  1.0
  H  H4  1  0.02  0.82  0.11  1.0
  H  H5  1  0.13  0.17  0.65  1.0
  H  H6  1  0.13  0.39  0.15  1.0
  H  H7  1  0.13  0.45  0.98  1.0
  H  H8  1  0.23  0.0  0.62  1.0
  H  H9  1  0.23  0.24  0.65  1.0
  H  H10  1  0.23  0.82  0.11  1.0
  H  H11  1  0.28  0.45  0.73  1.0
  H  H12  1  0.28  0.69  0.76  1.0
  H  H13  1  0.28  0.86  0.28  1.0
  H  H14  1  0.38  0.24  0.41  1.0
  H  H15  1  0.38  0.3  0.24  1.0
  H  H16  1  0.38  0.52  0.74  1.0
  H  H17  1  0.49  0.45  0.73  1.0
  H  H18  1  0.49  0.69  0.76  1.0
  H  H19  1  0.49  0.86  0.28  1.0
  C  C20  1  0.13  0.5  0.01  1.0
  C  C21  1  0.13  0.65  0.9  1.0
  C  C22  1  0.13  0.91  0.48  1.0
  C  C23  1  0.38  0.03  0.49  1.0
  C  C24  1  0.38  0.19  0.38  1.0
  C  C25  1  0.38  0.78  0.9  1.0
  O  O26  1  0.13  0.14  0.43  1.0
  O  O27  1  0.13  0.42  0.19  1.0
  O  O28  1  0.13  0.44  0.15  1.0
  O  O29  1  0.38  0.24  0.24  1.0
  O  O30  1  0.38  0.27  0.19  1.0
  O  O31  1  0.38  0.55  0.96  1.0

B B H H H H H H H H H H H H H H H H H H C C C C C C O O O O O O
B B H H H H H H H H H H H H H H H H H H C C C C C C O O O O O O 0 1 o o o 2 19 o o o 2 8 o o o 2 21 o - o 3 6 o o o 3 24 o o o 3 27 o o o 4 20 - o o 4 10 o o o 4 24 o o o 5 22 o + o 5 30 o o o 6 9 o o o 6 24 o o o 6 27 o o o 7 26 o o o 7 28 o o o 8 21 o - o 9 27 o o o 10 20 - o o 11 25 o o o 11 17 o o o 12 15 o o o 12 30 o o o 13 19 o o o 13 24 + o o 14 31 o o o 14 29 o o o 15 18 o o o 15 21 o o o 15 30 o o o 16 23 o o o 16 27 o o o 17 25 o o o 17 21 o o o 18 21 o o o 18 30 o o o 19 24 + o o 20 24 + o o 21 22 o + o 21 30 o o o 21 25 o o o 22 30 o - o 23 24 o o o 23 27 o o o 24 27 o o o 26 28 o o o 29 31 o o o 