data_NiH8C10(SN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   9.57
_cell_length_c   10.92
_cell_angle_alpha   108.77
_cell_angle_beta   91.66
_cell_angle_gamma   100.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH8C10(SN5)2
_chemical_formula_sum   'Ni1 H8 C10 S2 N10'
_cell_volume   363.3
_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  0.37  0.29  0.04  1.0
  H  H2  1  0.33  0.49  0.26  1.0
  H  H3  1  0.37  0.52  0.28  1.0
  H  H4  1  0.33  0.26  0.02  1.0
  H  H5  1  0.89  0.67  0.39  1.0
  H  H6  1  0.82  0.12  0.9  1.0
  H  H7  1  0.18  0.81  0.99  1.0
  H  H8  1  0.52  0.97  0.31  1.0
  C  C9  1  0.01  0.99  0.06  1.0
  C  C10  1  0.69  0.79  0.24  1.0
  C  C11  1  0.79  0.25  0.83  1.0
  C  C12  1  0.92  0.53  0.47  1.0
  C  C13  1  0.29  0.86  0.69  1.0
  C  C14  1  0.41  0.92  0.6  1.0
  C  C15  1  0.67  0.11  0.75  1.0
  C  C16  1  0.03  0.68  0.54  1.0
  C  C17  1  0.49  0.46  0.01  1.0
  C  C18  1  0.21  0.32  0.28  1.0
  S  S19  1  0.99  0.75  0.22  1.0
  S  S20  1  0.71  0.03  0.08  1.0
  N  N21  1  0.51  0.66  0.97  1.0
  N  N22  1  0.19  0.13  0.33  1.0
  N  N23  1  0.79  0.58  0.26  1.0
  N  N24  1  0.91  0.21  0.04  1.0
  N  N25  1  0.68  0.79  0.06  1.0
  N  N26  1  0.03  0.99  0.24  1.0
  N  N27  1  0.83  0.54  0.57  1.0
  N  N28  1  0.87  0.24  0.73  1.0
  N  N29  1  0.64  0.5  0.38  1.0
  N  N30  1  0.06  0.28  0.92  1.0

data_NiH8C10(SN5)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   9.57
_cell_length_c   10.92
_cell_angle_alpha   108.77
_cell_angle_beta   91.66
_cell_angle_gamma   100.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH8C10(SN5)2
_chemical_formula_sum   'Ni1 H8 C10 S2 N10'
_cell_volume   363.3
_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  0.18  0.81  0.99  1.0
  H  H2  1  0.33  0.49  0.26  1.0
  H  H3  1  0.33  0.26  0.02  1.0
  H  H4  1  0.37  0.52  0.28  1.0
  H  H5  1  0.37  0.29  0.04  1.0
  H  H6  1  0.52  0.97  0.31  1.0
  H  H7  1  0.82  0.12  0.9  1.0
  H  H8  1  0.89  0.67  0.39  1.0
  C  C9  1  0.01  0.99  0.06  1.0
  C  C10  1  0.03  0.68  0.54  1.0
  C  C11  1  0.21  0.32  0.28  1.0
  C  C12  1  0.29  0.86  0.69  1.0
  C  C13  1  0.41  0.92  0.6  1.0
  C  C14  1  0.49  0.46  0.01  1.0
  C  C15  1  0.67  0.11  0.75  1.0
  C  C16  1  0.69  0.79  0.24  1.0
  C  C17  1  0.79  0.25  0.83  1.0
  C  C18  1  0.92  0.53  0.47  1.0
  S  S19  1  0.71  0.03  0.08  1.0
  S  S20  1  0.99  0.75  0.22  1.0
  N  N21  1  0.03  0.99  0.24  1.0
  N  N22  1  0.06  0.28  0.92  1.0
  N  N23  1  0.19  0.13  0.33  1.0
  N  N24  1  0.51  0.66  0.97  1.0
  N  N25  1  0.64  0.5  0.38  1.0
  N  N26  1  0.68  0.79  0.06  1.0
  N  N27  1  0.79  0.58  0.26  1.0
  N  N28  1  0.83  0.54  0.57  1.0
  N  N29  1  0.87  0.24  0.73  1.0
  N  N30  1  0.91  0.21  0.04  1.0

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