data_GdH8C3N9O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   7.4
_cell_angle_alpha   99.06
_cell_angle_beta   99.06
_cell_angle_gamma   119.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdH8C3N9O5
_chemical_formula_sum   'Gd1 H8 C3 N9 O5'
_cell_volume   263.71
_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
  Gd  Gd0  1  0.11  0.0  0.52  1.0
  H  H1  1  0.68  0.21  0.53  1.0
  H  H2  1  0.68  0.79  0.53  1.0
  H  H3  1  0.52  0.18  0.38  1.0
  H  H4  1  0.88  0.93  0.0  1.0
  H  H5  1  0.88  0.07  0.0  1.0
  H  H6  1  0.52  0.82  0.38  1.0
  H  H7  1  0.5  0.0  0.61  1.0
  H  H8  1  0.73  0.0  0.85  1.0
  C  C9  1  0.21  0.22  0.22  1.0
  C  C10  1  0.21  0.78  0.22  1.0
  C  C11  1  0.18  0.0  0.83  1.0
  N  N12  1  0.89  0.8  0.54  1.0
  N  N13  1  0.89  0.2  0.54  1.0
  N  N14  1  0.84  0.16  0.65  1.0
  N  N15  1  0.84  0.84  0.65  1.0
  N  N16  1  0.82  0.68  0.45  1.0
  N  N17  1  0.82  0.32  0.45  1.0
  N  N18  1  0.84  0.71  0.52  1.0
  N  N19  1  0.84  0.29  0.52  1.0
  N  N20  1  0.27  0.0  0.61  1.0
  O  O21  1  0.39  0.0  0.86  1.0
  O  O22  1  0.46  0.0  0.79  1.0
  O  O23  1  0.61  0.0  0.92  1.0
  O  O24  1  0.66  0.56  0.15  1.0
  O  O25  1  0.66  0.44  0.15  1.0

data_GdH8C3N9O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   7.4
_cell_angle_alpha   99.06
_cell_angle_beta   99.06
_cell_angle_gamma   119.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdH8C3N9O5
_chemical_formula_sum   'Gd1 H8 C3 N9 O5'
_cell_volume   263.71
_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
  Gd  Gd0  1  0.11  0.0  0.52  1.0
  H  H1  1  0.5  0.0  0.61  1.0
  H  H2  1  0.52  0.82  0.38  1.0
  H  H3  1  0.52  0.18  0.38  1.0
  H  H4  1  0.68  0.79  0.53  1.0
  H  H5  1  0.68  0.21  0.53  1.0
  H  H6  1  0.73  0.0  0.85  1.0
  H  H7  1  0.88  0.93  0.0  1.0
  H  H8  1  0.88  0.07  0.0  1.0
  C  C9  1  0.18  0.0  0.83  1.0
  C  C10  1  0.21  0.22  0.22  1.0
  C  C11  1  0.21  0.78  0.22  1.0
  N  N12  1  0.27  0.0  0.61  1.0
  N  N13  1  0.82  0.68  0.45  1.0
  N  N14  1  0.82  0.32  0.45  1.0
  N  N15  1  0.84  0.84  0.65  1.0
  N  N16  1  0.84  0.16  0.65  1.0
  N  N17  1  0.84  0.71  0.52  1.0
  N  N18  1  0.84  0.29  0.52  1.0
  N  N19  1  0.89  0.8  0.54  1.0
  N  N20  1  0.89  0.2  0.54  1.0
  O  O21  1  0.39  0.0  0.86  1.0
  O  O22  1  0.46  0.0  0.79  1.0
  O  O23  1  0.61  0.0  0.92  1.0
  O  O24  1  0.66  0.56  0.15  1.0
  O  O25  1  0.66  0.44  0.15  1.0

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