data_ZrSCl6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   23.06
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   113.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSCl6O
_chemical_formula_sum   'Zr4 S4 Cl24 O4'
_cell_volume   1057.4
_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
  Zr  Zr32  1  0.43  0.38  0.23  1.0
  Zr  Zr33  1  0.74  0.85  0.21  1.0
  Zr  Zr34  1  0.8  0.21  0.08  1.0
  Zr  Zr35  1  0.11  0.68  0.07  1.0
  S  S28  1  0.37  0.07  0.41  1.0
  S  S29  1  0.54  0.54  0.74  1.0
  S  S30  1  0.0  0.52  0.55  1.0
  S  S31  1  0.17  0.99  0.89  1.0
  Cl  Cl0  1  0.71  0.74  0.19  1.0
  Cl  Cl1  1  0.3  0.98  0.75  1.0
  Cl  Cl2  1  0.74  0.81  0.76  1.0
  Cl  Cl3  1  0.21  0.91  0.66  1.0
  Cl  Cl4  1  0.86  0.33  0.74  1.0
  Cl  Cl5  1  0.4  0.56  0.29  1.0
  Cl  Cl6  1  0.51  0.09  0.85  1.0
  Cl  Cl7  1  0.32  0.8  0.7  1.0
  Cl  Cl8  1  0.97  0.43  0.78  1.0
  Cl  Cl9  1  0.44  0.34  0.68  1.0
  Cl  Cl10  1  0.87  0.45  0.69  1.0
  Cl  Cl11  1  0.21  0.27  0.96  1.0
  Cl  Cl12  1  0.34  0.79  0.34  1.0
  Cl  Cl13  1  0.67  0.61  0.6  1.0
  Cl  Cl14  1  0.11  0.72  0.62  1.0
  Cl  Cl15  1  0.58  0.62  0.52  1.0
  Cl  Cl16  1  0.23  0.26  0.59  1.0
  Cl  Cl17  1  0.03  0.97  0.44  1.0
  Cl  Cl18  1  0.14  0.5  0.0  1.0
  Cl  Cl19  1  0.69  0.73  0.56  1.0
  Cl  Cl20  1  0.34  0.15  0.63  1.0
  Cl  Cl21  1  0.81  0.25  0.53  1.0
  Cl  Cl22  1  0.25  0.08  0.54  1.0
  Cl  Cl23  1  0.84  0.32  0.1  1.0
  O  O24  1  0.64  0.84  0.38  1.0
  O  O25  1  0.27  0.31  0.76  1.0
  O  O26  1  0.27  0.75  0.53  1.0
  O  O27  1  0.9  0.22  0.91  1.0

data_ZrSCl6O
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.86
_cell_length_b   7.29
_cell_length_c   23.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.54
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrSCl6O
_chemical_formula_sum   'Zr4 S4 Cl24 O4'
_cell_volume   1057.4
_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
  Zr  Zr0  2  0.07  0.47  0.82  1.0
  Zr  Zr1  2  0.08  0.16  0.35  1.0
  S  S2  2  0.26  0.1  0.04  1.0
  S  S3  2  0.41  0.73  0.49  1.0
  Cl  Cl4  2  0.04  0.44  0.71  1.0
  Cl  Cl5  2  0.15  0.13  0.53  1.0
  Cl  Cl6  2  0.19  0.07  0.76  1.0
  Cl  Cl7  2  0.29  0.76  0.94  1.0
  Cl  Cl8  2  0.37  0.31  0.59  1.0
  Cl  Cl9  2  0.38  0.53  0.22  1.0
  Cl  Cl10  2  0.4  0.97  0.05  1.0
  Cl  Cl11  2  0.41  0.42  0.7  1.0
  Cl  Cl12  2  0.44  0.95  0.23  1.0
  Cl  Cl13  2  0.46  0.4  0.58  1.0
  Cl  Cl14  2  0.47  0.84  0.69  1.0
  Cl  Cl15  2  0.48  0.07  0.12  1.0
  O  O16  2  0.24  0.37  0.81  1.0
  O  O17  2  0.38  0.0  0.72  1.0

Zr Zr Zr Zr S S S S Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O