data_InH4NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.67
_cell_length_c   12.68
_cell_angle_alpha   87.54
_cell_angle_beta   89.85
_cell_angle_gamma   87.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InH4NCl3
_chemical_formula_sum   'In4 H16 N4 Cl12'
_cell_volume   714.31
_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
  In  In12  1  0.38  0.95  0.77  1.0
  In  In13  1  0.59  0.51  0.57  1.0
  In  In14  1  0.34  0.74  0.8  1.0
  In  In15  1  0.56  0.71  0.41  1.0
  H  H20  1  0.81  0.89  0.65  1.0
  H  H21  1  0.58  0.32  0.43  1.0
  H  H22  1  0.17  0.09  0.02  1.0
  H  H23  1  0.96  0.86  0.79  1.0
  H  H24  1  0.01  1.0  0.59  1.0
  H  H25  1  0.57  0.21  0.48  1.0
  H  H26  1  0.54  0.56  0.71  1.0
  H  H27  1  0.97  0.62  0.26  1.0
  H  H28  1  0.2  0.77  0.67  1.0
  H  H29  1  0.25  0.2  0.57  1.0
  H  H30  1  0.61  0.15  0.57  1.0
  H  H31  1  0.16  0.75  0.37  1.0
  H  H32  1  0.45  0.15  0.57  1.0
  H  H33  1  0.44  0.59  0.5  1.0
  H  H34  1  0.83  0.65  0.37  1.0
  H  H35  1  0.51  0.08  0.28  1.0
  N  N16  1  0.25  0.72  0.28  1.0
  N  N17  1  0.61  0.25  0.51  1.0
  N  N18  1  0.57  0.22  0.53  1.0
  N  N19  1  0.81  0.62  0.44  1.0
  Cl  Cl0  1  0.08  0.56  0.49  1.0
  Cl  Cl1  1  0.39  0.73  0.96  1.0
  Cl  Cl2  1  0.68  0.46  0.05  1.0
  Cl  Cl3  1  0.37  0.14  0.89  1.0
  Cl  Cl4  1  0.45  0.4  0.61  1.0
  Cl  Cl5  1  0.09  0.26  0.47  1.0
  Cl  Cl6  1  0.68  0.49  0.79  1.0
  Cl  Cl7  1  0.37  0.9  0.46  1.0
  Cl  Cl8  1  0.37  0.28  0.08  1.0
  Cl  Cl9  1  0.23  0.93  0.68  1.0
  Cl  Cl10  1  0.35  0.46  0.55  1.0
  Cl  Cl11  1  0.6  0.13  0.04  1.0

data_InH4NCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.36
_cell_length_b   7.67
_cell_length_c   12.68
_cell_angle_alpha   87.54
_cell_angle_beta   89.85
_cell_angle_gamma   87.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InH4NCl3
_chemical_formula_sum   'In4 H16 N4 Cl12'
_cell_volume   714.31
_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
  In  In0  1  0.34  0.74  0.8  1.0
  In  In1  1  0.38  0.95  0.77  1.0
  In  In2  1  0.56  0.71  0.41  1.0
  In  In3  1  0.59  0.51  0.57  1.0
  H  H4  1  0.01  1.0  0.59  1.0
  H  H5  1  0.16  0.75  0.37  1.0
  H  H6  1  0.17  0.09  0.02  1.0
  H  H7  1  0.2  0.77  0.67  1.0
  H  H8  1  0.25  0.2  0.57  1.0
  H  H9  1  0.44  0.59  0.5  1.0
  H  H10  1  0.45  0.15  0.57  1.0
  H  H11  1  0.51  0.08  0.28  1.0
  H  H12  1  0.54  0.56  0.71  1.0
  H  H13  1  0.57  0.21  0.48  1.0
  H  H14  1  0.58  0.32  0.43  1.0
  H  H15  1  0.61  0.15  0.57  1.0
  H  H16  1  0.81  0.89  0.65  1.0
  H  H17  1  0.83  0.65  0.37  1.0
  H  H18  1  0.96  0.86  0.79  1.0
  H  H19  1  0.97  0.62  0.26  1.0
  N  N20  1  0.25  0.72  0.28  1.0
  N  N21  1  0.57  0.22  0.53  1.0
  N  N22  1  0.61  0.25  0.51  1.0
  N  N23  1  0.81  0.62  0.44  1.0
  Cl  Cl24  1  0.08  0.56  0.49  1.0
  Cl  Cl25  1  0.09  0.26  0.47  1.0
  Cl  Cl26  1  0.23  0.93  0.68  1.0
  Cl  Cl27  1  0.35  0.46  0.55  1.0
  Cl  Cl28  1  0.37  0.9  0.46  1.0
  Cl  Cl29  1  0.37  0.14  0.89  1.0
  Cl  Cl30  1  0.37  0.28  0.08  1.0
  Cl  Cl31  1  0.39  0.73  0.96  1.0
  Cl  Cl32  1  0.45  0.4  0.61  1.0
  Cl  Cl33  1  0.6  0.13  0.04  1.0
  Cl  Cl34  1  0.68  0.49  0.79  1.0
  Cl  Cl35  1  0.68  0.46  0.05  1.0

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