data_Cu3H10C16S3N7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   8.32
_cell_length_c   10.05
_cell_angle_alpha   86.87
_cell_angle_beta   84.24
_cell_angle_gamma   79.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3H10C16S3N7
_chemical_formula_sum   'Cu3 H10 C16 S3 N7'
_cell_volume   469.83
_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
  Cu  Cu0  1  0.91  0.25  0.83  1.0
  Cu  Cu1  1  0.88  0.64  0.34  1.0
  Cu  Cu2  1  0.93  0.35  0.66  1.0
  H  H3  1  0.49  0.4  0.49  1.0
  H  H4  1  0.88  0.47  0.39  1.0
  H  H5  1  0.53  0.55  0.82  1.0
  H  H6  1  0.11  0.33  0.56  1.0
  H  H7  1  0.36  0.26  0.62  1.0
  H  H8  1  0.96  0.82  0.29  1.0
  H  H9  1  0.15  0.9  0.68  1.0
  H  H10  1  0.1  0.76  0.19  1.0
  H  H11  1  0.57  0.83  0.73  1.0
  H  H12  1  0.86  0.76  0.14  1.0
  C  C13  1  0.93  0.95  0.61  1.0
  C  C14  1  0.06  1.0  0.97  1.0
  C  C15  1  0.07  0.89  0.27  1.0
  C  C16  1  0.77  0.42  0.19  1.0
  C  C17  1  0.01  0.85  0.84  1.0
  C  C18  1  0.81  0.31  0.71  1.0
  C  C19  1  0.86  0.63  0.06  1.0
  C  C20  1  0.28  0.46  0.02  1.0
  C  C21  1  0.61  0.26  0.05  1.0
  C  C22  1  0.81  0.07  0.92  1.0
  C  C23  1  0.89  0.78  0.08  1.0
  C  C24  1  0.72  0.71  0.37  1.0
  C  C25  1  0.5  0.21  0.27  1.0
  C  C26  1  0.99  0.74  0.64  1.0
  C  C27  1  0.02  0.42  0.99  1.0
  C  C28  1  0.81  0.24  0.35  1.0
  S  S29  1  0.46  0.2  0.12  1.0
  S  S30  1  0.5  0.83  0.57  1.0
  S  S31  1  0.34  0.85  0.95  1.0
  N  N32  1  0.24  0.44  0.64  1.0
  N  N33  1  0.61  0.51  0.11  1.0
  N  N34  1  0.49  0.56  0.09  1.0
  N  N35  1  0.99  0.1  0.45  1.0
  N  N36  1  0.93  0.12  0.99  1.0
  N  N37  1  0.96  0.86  0.27  1.0
  N  N38  1  0.13  0.81  0.6  1.0

data_Cu3H10C16S3N7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.74
_cell_length_b   8.32
_cell_length_c   10.05
_cell_angle_alpha   86.87
_cell_angle_beta   84.24
_cell_angle_gamma   79.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3H10C16S3N7
_chemical_formula_sum   'Cu3 H10 C16 S3 N7'
_cell_volume   469.83
_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
  Cu  Cu0  1  0.88  0.64  0.34  1.0
  Cu  Cu1  1  0.91  0.25  0.83  1.0
  Cu  Cu2  1  0.93  0.35  0.66  1.0
  H  H3  1  0.1  0.76  0.19  1.0
  H  H4  1  0.11  0.33  0.56  1.0
  H  H5  1  0.15  0.9  0.68  1.0
  H  H6  1  0.36  0.26  0.62  1.0
  H  H7  1  0.49  0.4  0.49  1.0
  H  H8  1  0.53  0.55  0.82  1.0
  H  H9  1  0.57  0.83  0.73  1.0
  H  H10  1  0.86  0.76  0.14  1.0
  H  H11  1  0.88  0.47  0.39  1.0
  H  H12  1  0.96  0.82  0.29  1.0
  C  C13  1  0.01  0.85  0.84  1.0
  C  C14  1  0.02  0.42  0.99  1.0
  C  C15  1  0.06  1.0  0.97  1.0
  C  C16  1  0.07  0.89  0.27  1.0
  C  C17  1  0.28  0.46  0.02  1.0
  C  C18  1  0.5  0.21  0.27  1.0
  C  C19  1  0.61  0.26  0.05  1.0
  C  C20  1  0.72  0.71  0.37  1.0
  C  C21  1  0.77  0.42  0.19  1.0
  C  C22  1  0.81  0.24  0.35  1.0
  C  C23  1  0.81  0.07  0.92  1.0
  C  C24  1  0.81  0.31  0.71  1.0
  C  C25  1  0.86  0.63  0.06  1.0
  C  C26  1  0.89  0.78  0.08  1.0
  C  C27  1  0.93  0.95  0.61  1.0
  C  C28  1  0.99  0.74  0.64  1.0
  S  S29  1  0.34  0.85  0.95  1.0
  S  S30  1  0.46  0.2  0.12  1.0
  S  S31  1  0.5  0.83  0.57  1.0
  N  N32  1  0.13  0.81  0.6  1.0
  N  N33  1  0.24  0.44  0.64  1.0
  N  N34  1  0.49  0.56  0.09  1.0
  N  N35  1  0.61  0.51  0.11  1.0
  N  N36  1  0.93  0.12  0.99  1.0
  N  N37  1  0.96  0.86  0.27  1.0
  N  N38  1  0.99  0.1  0.45  1.0

Cu Cu Cu H H H H H H H H H H C C C C C C C C C C C C C C C C S S S N N N N N N N
Cu Cu Cu H H H H H H H H H H C C C C C C C C C C C C C C C C S S S N N N N N N N 0 18 o o o 0 5 o o o 1 24 o o o 1 4 o o o 2 18 o o o 2 5 o o o 2 6 + o o 3 7 o o o 3 32 o o o 4 28 o o o 5 32 o o o 5 20 o o + 5 34 o o + 5 31 o o o 5 18 o o o 5 33 o o + 5 11 o o o 6 7 o o o 6 32 o o o 7 32 o o o 8 37 o o o 8 10 + o o 9 38 o o o 9 13 - o o 9 17 o o o 10 12 - o o 10 37 - o o 10 15 o o o 11 30 o o o 12 23 o o o 12 19 o o o 13 38 + o o 13 26 o o o 13 35 o + o 14 36 - + o 14 17 o o o 14 31 o o o 15 37 - o o 16 33 o o o 16 28 o o o 17 26 - o o 17 22 - + o 17 31 o o o 19 23 o o o 19 27 + o - 20 27 o o - 20 34 o o o 21 29 o o o 22 36 o o o 25 29 o o o 25 28 o o o 26 38 + o o 28 35 o o o 33 34 o o o 