data_NiH12S2(NO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.78
_cell_length_c   6.84
_cell_angle_alpha   89.22
_cell_angle_beta   68.09
_cell_angle_gamma   67.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH12S2(NO5)2
_chemical_formula_sum   'Ni1 H12 S2 N2 O10'
_cell_volume   253.11
_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  0.17  0.04  0.76  1.0
  H  H2  1  0.84  0.48  0.38  1.0
  H  H3  1  0.99  0.93  0.81  1.0
  H  H4  1  0.66  0.52  0.76  1.0
  H  H5  1  0.15  0.63  0.28  1.0
  H  H6  1  0.55  0.85  0.71  1.0
  H  H7  1  0.98  0.49  0.56  1.0
  H  H8  1  0.38  0.71  0.99  1.0
  H  H9  1  0.87  0.82  0.51  1.0
  H  H10  1  0.54  0.42  0.46  1.0
  H  H11  1  0.69  0.86  0.89  1.0
  H  H12  1  0.36  0.3  0.52  1.0
  S  S13  1  0.17  0.01  0.76  1.0
  S  S14  1  0.36  0.34  0.51  1.0
  N  N15  1  0.75  0.7  0.17  1.0
  N  N16  1  0.79  0.65  0.1  1.0
  O  O17  1  0.35  0.13  0.55  1.0
  O  O18  1  0.77  0.44  0.37  1.0
  O  O19  1  0.83  0.84  0.58  1.0
  O  O20  1  0.89  0.87  0.54  1.0
  O  O21  1  0.26  0.27  0.52  1.0
  O  O22  1  0.27  0.08  0.75  1.0
  O  O23  1  0.64  0.47  0.73  1.0
  O  O24  1  0.71  0.5  0.7  1.0
  O  O25  1  0.77  0.9  0.91  1.0
  O  O26  1  0.18  0.22  0.72  1.0

data_NiH12S2(NO5)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.42
_cell_length_b   6.78
_cell_length_c   6.84
_cell_angle_alpha   89.22
_cell_angle_beta   68.09
_cell_angle_gamma   67.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH12S2(NO5)2
_chemical_formula_sum   'Ni1 H12 S2 N2 O10'
_cell_volume   253.11
_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  0.15  0.63  0.28  1.0
  H  H2  1  0.17  0.04  0.76  1.0
  H  H3  1  0.36  0.3  0.52  1.0
  H  H4  1  0.38  0.71  0.99  1.0
  H  H5  1  0.54  0.42  0.46  1.0
  H  H6  1  0.55  0.85  0.71  1.0
  H  H7  1  0.66  0.52  0.76  1.0
  H  H8  1  0.69  0.86  0.89  1.0
  H  H9  1  0.84  0.48  0.38  1.0
  H  H10  1  0.87  0.82  0.51  1.0
  H  H11  1  0.98  0.49  0.56  1.0
  H  H12  1  0.99  0.93  0.81  1.0
  S  S13  1  0.17  0.01  0.76  1.0
  S  S14  1  0.36  0.34  0.51  1.0
  N  N15  1  0.75  0.7  0.17  1.0
  N  N16  1  0.79  0.65  0.1  1.0
  O  O17  1  0.18  0.22  0.72  1.0
  O  O18  1  0.26  0.27  0.52  1.0
  O  O19  1  0.27  0.08  0.75  1.0
  O  O20  1  0.35  0.13  0.55  1.0
  O  O21  1  0.64  0.47  0.73  1.0
  O  O22  1  0.71  0.5  0.7  1.0
  O  O23  1  0.77  0.44  0.37  1.0
  O  O24  1  0.77  0.9  0.91  1.0
  O  O25  1  0.83  0.84  0.58  1.0
  O  O26  1  0.89  0.87  0.54  1.0

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