data_Nb3H12C4NCl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.15
_cell_length_b   11.15
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3H12C4NCl9
_chemical_formula_sum   'Nb6 H24 C8 N2 Cl18'
_cell_volume   959.33
_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
  Nb  Nb0  1  0.62  0.88  0.66  1.0
  Nb  Nb1  1  0.0  0.77  0.25  1.0
  Nb  Nb2  1  0.53  0.88  0.66  1.0
  Nb  Nb3  1  0.57  0.89  0.66  1.0
  Nb  Nb4  1  0.04  0.77  0.25  1.0
  Nb  Nb5  1  0.96  0.77  0.25  1.0
  H  H6  1  0.57  0.81  0.2  1.0
  H  H7  1  0.0  0.84  0.71  1.0
  H  H8  1  0.9  0.95  0.17  1.0
  H  H9  1  0.47  0.7  0.74  1.0
  H  H10  1  0.1  0.95  0.17  1.0
  H  H11  1  0.12  0.25  0.18  1.0
  H  H12  1  0.78  0.73  0.71  1.0
  H  H13  1  0.0  0.4  0.17  1.0
  H  H14  1  0.69  0.4  0.74  1.0
  H  H15  1  0.46  0.4  0.74  1.0
  H  H16  1  0.68  0.29  0.74  1.0
  H  H17  1  0.35  0.96  0.74  1.0
  H  H18  1  0.57  0.25  0.74  1.0
  H  H19  1  0.36  0.92  0.2  1.0
  H  H20  1  0.88  0.25  0.18  1.0
  H  H21  1  0.79  0.96  0.74  1.0
  H  H22  1  0.22  0.7  0.18  1.0
  H  H23  1  0.9  0.36  0.18  1.0
  H  H24  1  0.68  0.7  0.74  1.0
  H  H25  1  0.79  0.92  0.2  1.0
  H  H26  1  0.47  0.29  0.74  1.0
  H  H27  1  0.22  0.73  0.71  1.0
  H  H28  1  0.1  0.36  0.18  1.0
  H  H29  1  0.78  0.7  0.18  1.0
  C  C30  1  0.8  0.93  0.11  1.0
  C  C31  1  0.57  0.22  0.1  1.0
  C  C32  1  0.35  0.93  0.11  1.0
  C  C33  1  0.57  0.8  0.11  1.0
  C  C34  1  0.23  0.73  0.81  1.0
  C  C35  1  0.0  0.44  0.81  1.0
  C  C36  1  0.77  0.73  0.81  1.0
  C  C37  1  0.0  0.86  0.81  1.0
  N  N38  1  0.57  0.22  0.6  1.0
  N  N39  1  0.0  0.44  0.31  1.0
  Cl  Cl40  1  0.72  0.99  0.82  1.0
  Cl  Cl41  1  0.16  0.66  0.0  1.0
  Cl  Cl42  1  0.14  0.66  0.09  1.0
  Cl  Cl43  1  0.84  0.91  0.24  1.0
  Cl  Cl44  1  0.43  0.99  0.82  1.0
  Cl  Cl45  1  0.73  0.74  0.67  1.0
  Cl  Cl46  1  0.46  0.0  0.0  1.0
  Cl  Cl47  1  0.73  1.0  0.0  1.0
  Cl  Cl48  1  0.31  0.91  0.24  1.0
  Cl  Cl49  1  0.0  0.82  0.67  1.0
  Cl  Cl50  1  0.57  0.83  0.24  1.0
  Cl  Cl51  1  0.69  0.0  0.0  1.0
  Cl  Cl52  1  0.27  0.74  0.67  1.0
  Cl  Cl53  1  0.27  1.0  0.0  1.0
  Cl  Cl54  1  0.86  0.66  0.09  1.0
  Cl  Cl55  1  0.57  0.67  0.82  1.0
  Cl  Cl56  1  0.0  0.98  0.09  1.0
  Cl  Cl57  1  0.84  0.66  0.0  1.0

data_Nb3H12C4NCl9
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.91
_cell_length_b   11.15
_cell_length_c   11.15
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3H12C4NCl9
_chemical_formula_sum   'Nb6 H24 C8 N2 Cl18'
_cell_volume   959.33
_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
  Nb  Nb0  1  0.25  0.0  0.77  1.0
  Nb  Nb1  1  0.25  0.04  0.77  1.0
  Nb  Nb2  1  0.25  0.96  0.77  1.0
  Nb  Nb3  1  0.66  0.53  0.88  1.0
  Nb  Nb4  1  0.66  0.57  0.89  1.0
  Nb  Nb5  1  0.66  0.62  0.88  1.0
  H  H6  1  0.17  0.0  0.4  1.0
  H  H7  1  0.17  0.1  0.95  1.0
  H  H8  1  0.17  0.9  0.95  1.0
  H  H9  1  0.18  0.1  0.36  1.0
  H  H10  1  0.18  0.12  0.25  1.0
  H  H11  1  0.18  0.22  0.7  1.0
  H  H12  1  0.18  0.78  0.7  1.0
  H  H13  1  0.18  0.88  0.25  1.0
  H  H14  1  0.18  0.9  0.36  1.0
  H  H15  1  0.2  0.36  0.92  1.0
  H  H16  1  0.2  0.57  0.81  1.0
  H  H17  1  0.2  0.79  0.92  1.0
  H  H18  1  0.71  0.0  0.84  1.0
  H  H19  1  0.71  0.22  0.73  1.0
  H  H20  1  0.71  0.78  0.73  1.0
  H  H21  1  0.74  0.35  0.96  1.0
  H  H22  1  0.74  0.46  0.4  1.0
  H  H23  1  0.74  0.47  0.29  1.0
  H  H24  1  0.74  0.68  0.29  1.0
  H  H25  1  0.74  0.69  0.4  1.0
  H  H26  1  0.74  0.79  0.96  1.0
  H  H27  1  0.74  0.47  0.7  1.0
  H  H28  1  0.74  0.57  0.25  1.0
  H  H29  1  0.74  0.68  0.7  1.0
  C  C30  1  0.1  0.57  0.22  1.0
  C  C31  1  0.11  0.35  0.93  1.0
  C  C32  1  0.11  0.57  0.8  1.0
  C  C33  1  0.11  0.8  0.93  1.0
  C  C34  1  0.81  0.0  0.86  1.0
  C  C35  1  0.81  0.23  0.73  1.0
  C  C36  1  0.81  0.77  0.73  1.0
  C  C37  1  0.81  0.0  0.44  1.0
  N  N38  1  0.31  0.0  0.44  1.0
  N  N39  1  0.6  0.57  0.22  1.0
  Cl  Cl40  1  0.0  0.69  0.0  1.0
  Cl  Cl41  1  0.0  0.16  0.66  1.0
  Cl  Cl42  1  0.0  0.46  0.0  1.0
  Cl  Cl43  1  0.0  0.84  0.66  1.0
  Cl  Cl44  1  0.0  0.73  1.0  1.0
  Cl  Cl45  1  0.0  0.27  1.0  1.0
  Cl  Cl46  1  0.09  0.0  0.98  1.0
  Cl  Cl47  1  0.09  0.14  0.66  1.0
  Cl  Cl48  1  0.09  0.86  0.66  1.0
  Cl  Cl49  1  0.24  0.31  0.91  1.0
  Cl  Cl50  1  0.24  0.57  0.83  1.0
  Cl  Cl51  1  0.24  0.84  0.91  1.0
  Cl  Cl52  1  0.67  0.0  0.82  1.0
  Cl  Cl53  1  0.67  0.27  0.74  1.0
  Cl  Cl54  1  0.67  0.73  0.74  1.0
  Cl  Cl55  1  0.82  0.43  0.99  1.0
  Cl  Cl56  1  0.82  0.57  0.67  1.0
  Cl  Cl57  1  0.82  0.72  0.99  1.0

Nb Nb Nb Nb Nb Nb 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 N N Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl