data_InH3SCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   8.49
_cell_length_c   13.77
_cell_angle_alpha   88.27
_cell_angle_beta   86.99
_cell_angle_gamma   88.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InH3SCl3
_chemical_formula_sum   'In4 H12 S4 Cl12'
_cell_volume   912.85
_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  0.07  0.81  0.18  1.0
  In  In13  1  0.19  0.97  0.41  1.0
  In  In14  1  0.08  0.02  0.73  1.0
  In  In15  1  0.3  0.24  0.96  1.0
  H  H20  1  0.88  0.12  0.04  1.0
  H  H21  1  0.43  0.06  0.24  1.0
  H  H22  1  0.84  0.07  0.58  1.0
  H  H23  1  0.86  0.95  0.21  1.0
  H  H24  1  0.35  0.0  0.31  1.0
  H  H25  1  0.19  0.96  0.46  1.0
  H  H26  1  0.37  0.23  0.34  1.0
  H  H27  1  0.4  0.52  0.23  1.0
  H  H28  1  0.83  0.07  0.94  1.0
  H  H29  1  0.53  0.54  0.21  1.0
  H  H30  1  0.68  0.87  0.81  1.0
  H  H31  1  0.74  0.76  0.97  1.0
  S  S16  1  0.04  0.26  0.99  1.0
  S  S17  1  0.15  0.04  0.53  1.0
  S  S18  1  0.01  0.99  0.51  1.0
  S  S19  1  0.08  0.83  0.47  1.0
  Cl  Cl0  1  0.8  0.22  0.25  1.0
  Cl  Cl1  1  0.86  0.56  0.07  1.0
  Cl  Cl2  1  1.0  0.08  0.06  1.0
  Cl  Cl3  1  0.55  0.39  0.07  1.0
  Cl  Cl4  1  0.32  0.87  0.11  1.0
  Cl  Cl5  1  0.09  0.76  0.68  1.0
  Cl  Cl6  1  0.36  0.42  0.55  1.0
  Cl  Cl7  1  0.28  0.36  0.37  1.0
  Cl  Cl8  1  0.53  0.79  0.82  1.0
  Cl  Cl9  1  0.22  0.45  0.03  1.0
  Cl  Cl10  1  0.38  0.81  0.27  1.0
  Cl  Cl11  1  0.76  0.3  0.84  1.0

data_InH3SCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.83
_cell_length_b   8.49
_cell_length_c   13.77
_cell_angle_alpha   88.27
_cell_angle_beta   86.99
_cell_angle_gamma   88.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InH3SCl3
_chemical_formula_sum   'In4 H12 S4 Cl12'
_cell_volume   912.85
_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  0.07  0.81  0.18  1.0
  In  In1  1  0.08  0.02  0.73  1.0
  In  In2  1  0.19  0.97  0.41  1.0
  In  In3  1  0.3  0.24  0.96  1.0
  H  H4  1  0.19  0.96  0.46  1.0
  H  H5  1  0.35  0.0  0.31  1.0
  H  H6  1  0.37  0.23  0.34  1.0
  H  H7  1  0.4  0.52  0.23  1.0
  H  H8  1  0.43  0.06  0.24  1.0
  H  H9  1  0.53  0.54  0.21  1.0
  H  H10  1  0.68  0.87  0.81  1.0
  H  H11  1  0.74  0.76  0.97  1.0
  H  H12  1  0.83  0.07  0.94  1.0
  H  H13  1  0.84  0.07  0.58  1.0
  H  H14  1  0.86  0.95  0.21  1.0
  H  H15  1  0.88  0.12  0.04  1.0
  S  S16  1  0.01  0.99  0.51  1.0
  S  S17  1  0.04  0.26  0.99  1.0
  S  S18  1  0.08  0.83  0.47  1.0
  S  S19  1  0.15  0.04  0.53  1.0
  Cl  Cl20  1  0.09  0.76  0.68  1.0
  Cl  Cl21  1  0.22  0.45  0.03  1.0
  Cl  Cl22  1  0.28  0.36  0.37  1.0
  Cl  Cl23  1  0.32  0.87  0.11  1.0
  Cl  Cl24  1  0.36  0.42  0.55  1.0
  Cl  Cl25  1  0.38  0.81  0.27  1.0
  Cl  Cl26  1  0.53  0.79  0.82  1.0
  Cl  Cl27  1  0.55  0.39  0.07  1.0
  Cl  Cl28  1  0.76  0.3  0.84  1.0
  Cl  Cl29  1  0.8  0.22  0.25  1.0
  Cl  Cl30  1  0.86  0.56  0.07  1.0
  Cl  Cl31  1  1.0  0.08  0.06  1.0

In In In In H H H H H H H H H H H H S S S S Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl