data_InH9(NCl)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.95
_cell_length_c   10.01
_cell_angle_alpha   86.24
_cell_angle_beta   86.7
_cell_angle_gamma   85.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InH9(NCl)3
_chemical_formula_sum   'In2 H18 N6 Cl6'
_cell_volume   414.4
_cell_formula_units_Z   2
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
  In  In0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.57  0.77  0.99  1.0
  H  H2  1  0.99  0.38  0.07  1.0
  H  H3  1  0.95  0.65  0.19  1.0
  H  H4  1  0.03  0.7  0.52  1.0
  H  H5  1  0.23  0.67  0.01  1.0
  H  H6  1  0.27  0.32  0.54  1.0
  H  H7  1  0.93  0.44  0.15  1.0
  H  H8  1  0.56  0.46  0.8  1.0
  H  H9  1  0.11  0.46  0.47  1.0
  H  H10  1  0.37  0.16  0.88  1.0
  H  H11  1  0.76  0.39  0.09  1.0
  H  H12  1  0.02  0.09  0.5  1.0
  H  H13  1  0.57  0.08  0.17  1.0
  H  H14  1  0.2  0.1  0.82  1.0
  H  H15  1  0.86  0.22  0.43  1.0
  H  H16  1  0.9  0.87  0.96  1.0
  H  H17  1  0.1  0.84  0.45  1.0
  H  H18  1  0.18  0.89  0.78  1.0
  H  H19  1  0.15  0.17  0.9  1.0
  N  N20  1  0.65  0.08  0.75  1.0
  N  N21  1  0.18  0.4  0.95  1.0
  N  N22  1  0.96  0.43  0.18  1.0
  N  N23  1  0.18  0.11  0.79  1.0
  N  N24  1  0.96  0.14  0.02  1.0
  N  N25  1  0.48  0.46  0.22  1.0
  Cl  Cl26  1  0.26  0.86  0.16  1.0
  Cl  Cl27  1  0.87  0.52  0.88  1.0
  Cl  Cl28  1  0.32  0.89  0.24  1.0
  Cl  Cl29  1  0.81  0.65  0.73  1.0
  Cl  Cl30  1  0.26  0.02  0.09  1.0
  Cl  Cl31  1  0.87  0.68  0.81  1.0

data_InH9(NCl)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.0
_cell_length_b   6.95
_cell_length_c   10.01
_cell_angle_alpha   86.24
_cell_angle_beta   86.7
_cell_angle_gamma   85.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InH9(NCl)3
_chemical_formula_sum   'In2 H18 N6 Cl6'
_cell_volume   414.4
_cell_formula_units_Z   2
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
  In  In0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.57  0.77  0.99  1.0
  H  H2  1  0.02  0.09  0.5  1.0
  H  H3  1  0.03  0.7  0.52  1.0
  H  H4  1  0.1  0.84  0.45  1.0
  H  H5  1  0.11  0.46  0.47  1.0
  H  H6  1  0.15  0.17  0.9  1.0
  H  H7  1  0.18  0.89  0.78  1.0
  H  H8  1  0.2  0.1  0.82  1.0
  H  H9  1  0.23  0.67  0.01  1.0
  H  H10  1  0.27  0.32  0.54  1.0
  H  H11  1  0.37  0.16  0.88  1.0
  H  H12  1  0.56  0.46  0.8  1.0
  H  H13  1  0.57  0.08  0.17  1.0
  H  H14  1  0.76  0.39  0.09  1.0
  H  H15  1  0.86  0.22  0.43  1.0
  H  H16  1  0.9  0.87  0.96  1.0
  H  H17  1  0.93  0.44  0.15  1.0
  H  H18  1  0.95  0.65  0.19  1.0
  H  H19  1  0.99  0.38  0.07  1.0
  N  N20  1  0.18  0.4  0.95  1.0
  N  N21  1  0.18  0.11  0.79  1.0
  N  N22  1  0.48  0.46  0.22  1.0
  N  N23  1  0.65  0.08  0.75  1.0
  N  N24  1  0.96  0.43  0.18  1.0
  N  N25  1  0.96  0.14  0.02  1.0
  Cl  Cl26  1  0.26  0.02  0.09  1.0
  Cl  Cl27  1  0.26  0.86  0.16  1.0
  Cl  Cl28  1  0.32  0.89  0.24  1.0
  Cl  Cl29  1  0.81  0.65  0.73  1.0
  Cl  Cl30  1  0.87  0.68  0.81  1.0
  Cl  Cl31  1  0.87  0.52  0.88  1.0

In In H H H H H H H H H H H H H H H H H H N N N N N N Cl Cl Cl Cl Cl Cl
In In H H H H H H H H H H H H H H H H H H N N N N N N Cl Cl Cl Cl Cl Cl 0 16 - - - 0 24 - o o 0 5 o - o 1 5 o o + 1 30 o + + 1 26 o o + 1 31 o o o 1 27 o o o 1 16 o o o 2 7 o o o 2 5 + o o 2 11 o o o 2 21 + o - 3 22 o o o 3 7 o o o 3 5 + o o 4 17 o o o 5 21 o o - 5 16 - o - 5 30 o + o 5 26 o o o 6 9 o o o 7 22 o o o 7 11 o o o 8 10 o o o 8 29 o o o 8 31 o o o 8 27 o o o 10 23 o o o 10 14 o o o 10 19 o o o 10 20 o o o 11 22 o o o 11 13 o o o 11 25 o o o 12 15 - o o 13 30 o o o 13 26 o - o 13 28 o - o 14 23 o o o 14 18 o - o 14 19 o o o 18 23 o + o 19 21 o o o 21 27 - o o 26 28 o o o 26 30 o + o 27 31 o o o 29 31 o o o 