data_CuH3C4IN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   8.66
_cell_length_c   15.05
_cell_angle_alpha   92.03
_cell_angle_beta   92.3
_cell_angle_gamma   99.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuH3C4IN
_chemical_formula_sum   'Cu4 H12 C16 I4 N4'
_cell_volume   531.66
_cell_formula_units_Z   4
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  0.74  0.71  0.68  1.0
  Cu  Cu1  1  0.31  0.17  0.33  1.0
  Cu  Cu2  1  0.32  0.15  0.02  1.0
  Cu  Cu3  1  0.73  0.74  1.0  1.0
  H  H4  1  0.88  0.19  0.74  1.0
  H  H5  1  0.17  0.69  0.28  1.0
  H  H6  1  0.08  0.39  0.37  1.0
  H  H7  1  0.97  0.5  0.65  1.0
  H  H8  1  0.33  0.3  0.44  1.0
  H  H9  1  0.72  0.58  0.58  1.0
  H  H10  1  0.32  0.43  0.45  1.0
  H  H11  1  0.73  0.45  0.57  1.0
  H  H12  1  0.96  0.5  0.18  1.0
  H  H13  1  0.09  0.39  0.84  1.0
  H  H14  1  0.7  0.46  0.85  1.0
  H  H15  1  0.35  0.43  0.17  1.0
  C  C16  1  1.0  0.55  0.87  1.0
  C  C17  1  0.05  0.34  0.15  1.0
  C  C18  1  0.94  0.06  0.34  1.0
  C  C19  1  0.12  0.83  0.68  1.0
  C  C20  1  0.51  0.76  0.26  1.0
  C  C21  1  0.54  0.13  0.76  1.0
  C  C22  1  0.16  0.92  0.43  1.0
  C  C23  1  0.89  0.97  0.59  1.0
  C  C24  1  0.7  0.54  0.33  1.0
  C  C25  1  0.35  0.35  0.69  1.0
  C  C26  1  0.49  0.01  0.03  1.0
  C  C27  1  0.56  0.88  0.99  1.0
  C  C28  1  0.86  0.88  0.84  1.0
  C  C29  1  0.19  0.01  0.18  1.0
  C  C30  1  0.28  0.24  0.95  1.0
  C  C31  1  0.77  0.65  0.07  1.0
  I  I32  1  0.65  0.27  0.79  1.0
  I  I33  1  0.4  0.61  0.23  1.0
  I  I34  1  0.17  0.87  0.86  1.0
  I  I35  1  0.88  0.02  0.16  1.0
  N  N36  1  0.19  0.97  0.15  1.0
  N  N37  1  0.86  0.92  0.87  1.0
  N  N38  1  0.5  0.12  0.79  1.0
  N  N39  1  0.55  0.77  0.23  1.0

data_CuH3C4IN
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.15
_cell_length_b   8.66
_cell_length_c   15.05
_cell_angle_alpha   92.03
_cell_angle_beta   92.3
_cell_angle_gamma   99.94
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuH3C4IN
_chemical_formula_sum   'Cu4 H12 C16 I4 N4'
_cell_volume   531.66
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.29  0.73  0.32  1.0
  Cu  Cu1  2  0.29  0.71  0.01  1.0
  H  H2  2  0.05  0.94  0.36  1.0
  H  H3  2  0.06  0.95  0.83  1.0
  H  H4  2  0.15  0.25  0.27  1.0
  H  H5  2  0.29  0.99  0.44  1.0
  H  H6  2  0.31  0.86  0.43  1.0
  H  H7  2  0.32  0.98  0.16  1.0
  C  C8  2  0.03  0.89  0.14  1.0
  C  C9  2  0.09  0.38  0.67  1.0
  C  C10  2  0.13  0.47  0.42  1.0
  C  C11  2  0.16  0.56  0.17  1.0
  C  C12  2  0.25  0.8  0.94  1.0
  C  C13  2  0.32  0.9  0.68  1.0
  C  C14  2  0.46  0.57  0.02  1.0
  C  C15  2  0.49  0.31  0.25  1.0
  I  I16  2  0.14  0.43  0.85  1.0
  I  I17  2  0.38  0.17  0.22  1.0
  N  N18  2  0.17  0.52  0.14  1.0
  N  N19  2  0.47  0.67  0.78  1.0

Cu Cu Cu Cu H H 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 I I I I N N N N
Cu Cu Cu Cu H H 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 I I I I N N N N 0 9 o o o 0 19 + o o 1 18 - o o 1 8 o o o 2 30 o o - 2 26 o o o 3 27 o o o 3 31 o o + 4 21 o o o 4 32 o o o 4 25 + o o 5 33 o o o 5 20 o o o 5 24 - o o 6 8 o o o 6 10 o o o 6 24 - o o 7 11 o o o 7 9 o o o 7 25 + o o 8 10 o o o 9 11 o o o 10 24 o o o 11 25 o o o 12 17 + o o 12 15 + o o 12 24 o o o 13 16 - o o 13 14 - o o 13 25 o o o 14 16 o o o 15 17 o o o 18 22 + - o 19 23 - o o 20 39 o o o 20 24 o o o 20 33 o o o 21 38 o o o 21 25 o o o 21 32 o o o 24 39 o o o 24 33 o o o 25 38 o o o 25 32 o o o 26 27 o - - 28 37 o o o 28 34 + o o 29 36 o - o 29 35 - o o 32 38 o o o 33 39 o o o 34 37 - o o 35 36 + - o 