data_TiS5(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   9.73
_cell_length_c   9.84
_cell_angle_alpha   93.77
_cell_angle_beta   90.76
_cell_angle_gamma   94.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiS5(ClO3)2
_chemical_formula_sum   'Ti2 S10 Cl4 O12'
_cell_volume   595.77
_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
  Ti  Ti0  1  0.35  0.35  0.0  1.0
  Ti  Ti1  1  0.94  0.69  0.82  1.0
  S  S2  1  0.47  0.94  0.36  1.0
  S  S3  1  0.81  0.09  0.46  1.0
  S  S4  1  0.33  0.34  0.52  1.0
  S  S5  1  0.95  0.69  0.3  1.0
  S  S6  1  0.28  0.18  0.05  1.0
  S  S7  1  0.0  0.85  0.77  1.0
  S  S8  1  0.41  0.96  0.11  1.0
  S  S9  1  0.88  0.07  0.71  1.0
  S  S10  1  0.04  0.1  0.18  1.0
  S  S11  1  0.25  0.93  0.65  1.0
  Cl  Cl12  1  0.81  0.2  0.67  1.0
  Cl  Cl13  1  0.48  0.83  0.15  1.0
  Cl  Cl14  1  0.31  0.93  0.59  1.0
  Cl  Cl15  1  0.98  0.11  0.23  1.0
  O  O16  1  0.83  0.99  0.84  1.0
  O  O17  1  0.46  0.05  0.98  1.0
  O  O18  1  0.81  0.03  0.19  1.0
  O  O19  1  0.47  0.0  0.63  1.0
  O  O20  1  0.13  0.92  0.57  1.0
  O  O21  1  0.15  0.12  0.25  1.0
  O  O22  1  0.71  0.01  0.46  1.0
  O  O23  1  0.58  0.03  0.36  1.0
  O  O24  1  0.19  0.79  0.86  1.0
  O  O25  1  0.1  0.25  0.96  1.0
  O  O26  1  0.45  0.92  0.78  1.0
  O  O27  1  0.84  0.11  0.04  1.0

data_TiS5(ClO3)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.26
_cell_length_b   9.73
_cell_length_c   9.84
_cell_angle_alpha   93.77
_cell_angle_beta   90.76
_cell_angle_gamma   94.94
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiS5(ClO3)2
_chemical_formula_sum   'Ti2 S10 Cl4 O12'
_cell_volume   595.77
_cell_formula_units_Z   2
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
  Ti  Ti0  2  0.21  0.33  0.59  1.0
  S  S1  2  0.1  0.91  0.24  1.0
  S  S2  2  0.14  0.16  0.64  1.0
  S  S3  2  0.19  0.32  0.11  1.0
  S  S4  2  0.27  0.94  0.7  1.0
  S  S5  2  0.33  0.93  0.95  1.0
  Cl  Cl6  2  0.16  0.91  0.18  1.0
  Cl  Cl7  2  0.34  0.82  0.74  1.0
  O  O8  2  0.01  0.1  0.84  1.0
  O  O9  2  0.05  0.77  0.45  1.0
  O  O10  2  0.3  0.9  0.37  1.0
  O  O11  2  0.32  0.03  0.57  1.0
  O  O12  2  0.33  0.98  0.22  1.0
  O  O13  2  0.44  0.01  0.95  1.0

Ti Ti S S S S S S S S S S Cl Cl Cl Cl O O O O O O O O O O O O
Ti Ti S S S S S S S S S S Cl Cl Cl Cl O O O O O O O O O O O O 0 25 o o - 0 6 o o o 1 7 + o o 1 24 + o o 2 23 o + o 2 4 o + o 2 5 o o o 2 5 - o o 3 22 o o o 3 4 + o o 3 4 o o o 3 5 o - o 4 21 o o o 4 10 o o o 4 15 - o o 4 20 o - o 4 11 o - o 4 12 - o o 4 12 o o o 4 9 - o o 4 23 o o o 4 22 o o o 4 19 o o o 4 14 o - o 5 18 o + o 5 15 o + o 5 13 o o o 5 13 + o o 5 23 o + o 5 22 o + o 5 21 + + o 5 10 + + o 5 8 + o o 5 20 + o o 5 14 + o o 5 11 + o o 6 25 o o - 6 17 o o - 7 16 - o o 7 24 o o o 8 13 o o o 8 17 o + - 9 16 o - o 9 12 o o o 10 15 - o o 10 21 o o o 10 27 - o o 11 14 o o o 11 20 o o o 11 26 o o o 14 19 o + o 14 20 o o o 14 26 o o o 15 18 o o o 15 21 + o o 15 27 o o o 16 27 o + + 17 26 o - o 18 27 o o o 19 26 o - o 22 23 o o o 24 26 o o o 25 27 - o + 