data_NiH12C6(N3O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.85
_cell_length_b   10.62
_cell_length_c   5.98
_cell_angle_alpha   75.99
_cell_angle_beta   71.71
_cell_angle_gamma   32.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH12C6(N3O5)2
_chemical_formula_sum   'Ni1 H12 C6 N6 O10'
_cell_volume   349.09
_cell_formula_units_Z   1
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
  Ni  Ni24  1  0.0  0.0  0.0  1.0
  H  H6  1  0.06  0.44  0.87  1.0
  H  H7  1  0.69  0.1  0.87  1.0
  H  H8  1  0.78  0.92  1.0  1.0
  H  H9  1  0.14  0.59  1.0  1.0
  H  H10  1  0.92  0.19  0.91  1.0
  H  H11  1  0.92  0.83  0.91  1.0
  H  H12  1  0.92  0.19  0.83  1.0
  H  H13  1  0.92  0.83  0.83  1.0
  H  H14  1  0.69  0.44  0.74  1.0
  H  H15  1  0.06  0.1  0.74  1.0
  H  H16  1  0.14  0.92  0.87  1.0
  H  H17  1  0.78  0.59  0.87  1.0
  C  C0  1  0.92  0.39  0.69  1.0
  C  C1  1  0.92  0.63  0.69  1.0
  C  C2  1  0.92  0.51  0.47  1.0
  C  C3  1  0.92  0.51  0.27  1.0
  C  C4  1  0.92  0.39  0.06  1.0
  C  C5  1  0.92  0.63  0.06  1.0
  N  N18  1  0.92  0.36  0.03  1.0
  N  N19  1  0.92  0.66  0.03  1.0
  N  N20  1  0.92  0.51  0.98  1.0
  N  N21  1  0.92  0.51  0.76  1.0
  N  N22  1  0.92  0.36  0.71  1.0
  N  N23  1  0.92  0.66  0.71  1.0
  O  O25  1  0.22  0.82  0.87  1.0
  O  O26  1  0.22  0.2  0.87  1.0
  O  O27  1  0.62  0.82  0.87  1.0
  O  O28  1  0.62  0.2  0.87  1.0
  O  O29  1  0.92  0.51  0.26  1.0
  O  O30  1  0.92  0.24  0.15  1.0
  O  O31  1  0.92  0.78  0.15  1.0
  O  O32  1  0.92  0.24  0.6  1.0
  O  O33  1  0.92  0.78  0.6  1.0
  O  O34  1  0.92  0.51  0.48  1.0

data_NiH12C6(N3O5)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   10.62
_cell_angle_alpha   104.01
_cell_angle_beta   104.01
_cell_angle_gamma   98.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH12C6(N3O5)2
_chemical_formula_sum   'Ni1 H12 C6 N6 O10'
_cell_volume   349.09
_cell_formula_units_Z   1
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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  H  H1  1  0.06  0.13  0.5  1.0
  H  H2  1  0.06  0.26  0.16  1.0
  H  H3  1  0.14  0.0  0.73  1.0
  H  H4  1  0.14  0.13  0.07  1.0
  H  H5  1  0.69  0.13  0.79  1.0
  H  H6  1  0.69  0.26  0.13  1.0
  H  H7  1  0.78  0.0  0.7  1.0
  H  H8  1  0.78  0.13  0.36  1.0
  H  H9  1  0.92  0.09  0.75  1.0
  H  H10  1  0.92  0.17  0.75  1.0
  H  H11  1  0.92  0.09  0.11  1.0
  H  H12  1  0.92  0.17  0.11  1.0
  C  C13  1  0.92  0.31  0.55  1.0
  C  C14  1  0.92  0.94  0.55  1.0
  C  C15  1  0.92  0.31  0.31  1.0
  C  C16  1  0.92  0.94  0.31  1.0
  C  C17  1  0.92  0.53  0.43  1.0
  C  C18  1  0.92  0.73  0.43  1.0
  N  N19  1  0.92  0.29  0.58  1.0
  N  N20  1  0.92  0.97  0.58  1.0
  N  N21  1  0.92  0.29  0.28  1.0
  N  N22  1  0.92  0.97  0.28  1.0
  N  N23  1  0.92  0.02  0.43  1.0
  N  N24  1  0.92  0.24  0.43  1.0
  O  O25  1  0.22  0.13  0.42  1.0
  O  O26  1  0.22  0.13  0.04  1.0
  O  O27  1  0.62  0.13  0.82  1.0
  O  O28  1  0.62  0.13  0.44  1.0
  O  O29  1  0.92  0.4  0.7  1.0
  O  O30  1  0.92  0.85  0.7  1.0
  O  O31  1  0.92  0.4  0.16  1.0
  O  O32  1  0.92  0.85  0.16  1.0
  O  O33  1  0.92  0.52  0.43  1.0
  O  O34  1  0.92  0.74  0.43  1.0

Ni H H H H H H H H H H H H C C C C C C N N N N N N O O O O O O O O O O
Ni H H H H H H H H H H H H C C C C C C N N N N N N O O O O O O O O O O 0 11 o - - 1 21 - o o 1 26 o o o 2 28 o o o 3 6 o o o 3 31 o o + 4 20 - o + 4 6 - o o 4 31 - o + 5 7 o o o 5 30 o o + 6 8 o o o 6 31 o o + 7 9 o o o 7 10 + o o 7 32 o o o 8 33 o o o 9 32 o o o 9 23 o o o 10 32 - o o 11 25 o o o 12 22 o o o 12 27 o o o 13 23 o o o 14 24 o o o 14 22 o o o 14 33 o o o 15 34 o o o 16 29 o o o 17 19 o o o 17 21 o o - 17 30 o o o 18 20 o o o 19 30 o o o 20 31 o o o 23 32 o o o 24 33 o o o 