data_BaH12(CO)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.18
_cell_length_b   12.18
_cell_length_c   6.95
_cell_angle_alpha   105.11
_cell_angle_beta   105.11
_cell_angle_gamma   132.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaH12(CO)8
_chemical_formula_sum   'Ba2 H24 C16 O16'
_cell_volume   584.36
_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
  Ba  Ba0  1  0.58  0.22  0.99  1.0
  Ba  Ba1  1  0.81  0.78  0.33  1.0
  H  H2  1  0.88  0.19  0.5  1.0
  H  H3  1  0.64  0.81  0.16  1.0
  H  H4  1  0.52  0.81  0.83  1.0
  H  H5  1  0.75  0.19  0.16  1.0
  H  H6  1  0.5  0.64  0.04  1.0
  H  H7  1  0.26  0.36  0.7  1.0
  H  H8  1  0.89  0.36  0.28  1.0
  H  H9  1  0.13  0.64  0.62  1.0
  H  H10  1  0.11  0.28  0.24  1.0
  H  H11  1  0.34  0.72  0.58  1.0
  H  H12  1  0.29  0.72  0.08  1.0
  H  H13  1  0.05  0.28  0.74  1.0
  H  H14  1  0.53  0.34  0.09  1.0
  H  H15  1  0.3  0.66  0.76  1.0
  H  H16  1  0.86  0.66  0.23  1.0
  H  H17  1  0.1  0.34  0.57  1.0
  H  H18  1  0.3  0.05  0.96  1.0
  H  H19  1  0.06  0.95  0.62  1.0
  H  H20  1  0.1  0.95  0.36  1.0
  H  H21  1  0.33  0.05  0.7  1.0
  H  H22  1  0.29  0.51  0.95  1.0
  H  H23  1  0.06  0.49  0.61  1.0
  H  H24  1  0.1  0.49  0.37  1.0
  H  H25  1  0.34  0.51  0.71  1.0
  C  C26  1  0.58  0.39  0.99  1.0
  C  C27  1  0.81  0.61  0.33  1.0
  C  C28  1  0.58  0.89  0.99  1.0
  C  C29  1  0.81  0.11  0.33  1.0
  C  C30  1  0.99  0.6  0.85  1.0
  C  C31  1  0.23  0.4  0.19  1.0
  C  C32  1  0.4  0.4  0.47  1.0
  C  C33  1  0.17  0.6  0.13  1.0
  C  C34  1  0.99  0.99  0.86  1.0
  C  C35  1  0.23  0.01  0.19  1.0
  C  C36  1  0.4  0.01  0.47  1.0
  C  C37  1  0.17  0.99  0.13  1.0
  C  C38  1  0.58  0.7  0.99  1.0
  C  C39  1  0.81  0.3  0.33  1.0
  C  C40  1  0.58  0.2  0.99  1.0
  C  C41  1  0.81  0.8  0.33  1.0
  O  O42  1  0.96  0.78  0.94  1.0
  O  O43  1  0.2  0.22  0.28  1.0
  O  O44  1  0.43  0.22  0.38  1.0
  O  O45  1  0.19  0.78  0.04  1.0
  O  O46  1  0.28  0.81  0.11  1.0
  O  O47  1  0.52  0.19  0.45  1.0
  O  O48  1  0.11  0.19  0.21  1.0
  O  O49  1  0.88  0.81  0.87  1.0
  O  O50  1  0.1  0.87  0.18  1.0
  O  O51  1  0.87  0.13  0.84  1.0
  O  O52  1  0.29  0.13  0.14  1.0
  O  O53  1  0.53  0.87  0.48  1.0
  O  O54  1  0.62  0.18  0.13  1.0
  O  O55  1  0.38  0.82  0.79  1.0
  O  O56  1  0.77  0.82  0.19  1.0
  O  O57  1  0.01  0.18  0.53  1.0

data_BaH12(CO)8
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.95
_cell_length_b   7.58
_cell_length_c   12.18
_cell_angle_alpha   106.76
_cell_angle_beta   105.11
_cell_angle_gamma   94.57
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaH12(CO)8
_chemical_formula_sum   'Ba2 H24 C16 O16'
_cell_volume   584.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ba  Ba0  2  0.39  0.22  0.84  1.0
  H  H1  2  0.03  0.49  0.63  1.0
  H  H2  2  0.06  0.66  0.56  1.0
  H  H3  2  0.14  0.81  0.49  1.0
  H  H4  2  0.18  0.64  0.7  1.0
  H  H5  2  0.19  0.19  0.63  1.0
  H  H6  2  0.2  0.28  0.37  1.0
  H  H7  2  0.25  0.36  0.67  1.0
  H  H8  2  0.25  0.05  0.95  1.0
  H  H9  2  0.28  0.49  0.58  1.0
  H  H10  2  0.3  0.72  0.58  1.0
  H  H11  2  0.41  0.34  0.01  1.0
  H  H12  2  0.48  0.95  0.09  1.0
  C  C13  2  0.02  0.99  0.02  1.0
  C  C14  2  0.06  0.89  0.51  1.0
  C  C15  2  0.1  0.4  0.19  1.0
  C  C16  2  0.13  0.3  0.68  1.0
  C  C17  2  0.29  0.99  0.19  1.0
  C  C18  2  0.36  0.2  0.81  1.0
  C  C19  2  0.37  0.4  0.37  1.0
  C  C20  2  0.44  0.61  0.99  1.0
  O  O21  2  0.01  0.22  0.99  1.0
  O  O22  2  0.1  0.22  0.22  1.0
  O  O23  2  0.1  0.81  0.13  1.0
  O  O24  2  0.14  0.19  0.27  1.0
  O  O25  2  0.15  0.13  0.04  1.0
  O  O26  2  0.18  0.82  0.63  1.0
  O  O27  2  0.21  0.18  0.76  1.0
  O  O28  2  0.45  0.13  0.46  1.0

Ba Ba H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C O O O O O O O O O O O O O O O O
Ba Ba H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C O O O O O O O O O O O O O O O O 0 40 o o o 0 21 o o o 0 54 o o + 1 41 o o o 1 19 + o o 1 56 o o o 2 29 o o o 2 17 + o o 2 51 o o o 3 38 o o - 4 28 o o o 4 15 o o o 4 53 o o o 5 39 o o o 6 38 o o - 6 22 o o - 7 25 o o o 7 22 o o o 8 39 o o o 8 24 + o o 9 23 o o o 9 24 o o o 10 48 o o o 10 31 o o o 10 51 - o - 11 55 o o o 11 15 o o o 11 24 o o o 11 53 o o o 12 46 o o o 12 33 o o o 12 53 o o o 13 57 o o o 13 17 o o o 13 22 o o o 13 51 - o o 14 26 o o - 15 55 o o o 15 24 o o o 16 27 o o o 17 57 o o o 17 22 o o o 18 52 o o + 18 19 o - o 18 21 o o o 19 41 - o o 19 34 - o o 19 20 o o o 20 50 o o o 20 21 o + o 21 36 o o o 21 40 o o o 22 25 o o o 23 24 o o o 30 45 + o + 31 51 - o - 32 43 o o o 33 53 o o o 34 49 o o o 35 37 o - o 35 44 o o o 35 50 o - o 35 52 o o o 36 47 o o o 37 42 - o - 37 50 o o o 37 52 o + o 40 54 o o + 41 56 o o o 42 49 o o o 42 50 + o + 43 48 o o o 44 52 o o o 44 47 o o o 45 46 o o o 51 53 o - o 