data_KTiH2S2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   5.25
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   101.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiH2S2O9
_chemical_formula_sum   'K2 Ti2 H4 S4 O18'
_cell_volume   344.89
_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
  K  K4  1  0.7  0.94  0.5  1.0
  K  K5  1  0.07  0.31  0.25  1.0
  Ti  Ti28  1  0.39  0.94  0.31  1.0
  Ti  Ti29  1  0.37  0.31  0.45  1.0
  H  H0  1  0.28  0.31  0.05  1.0
  H  H1  1  0.41  0.31  0.37  1.0
  H  H2  1  0.36  0.94  0.39  1.0
  H  H3  1  0.48  0.94  0.71  1.0
  S  S24  1  0.69  0.31  0.26  1.0
  S  S25  1  0.6  0.31  0.36  1.0
  S  S26  1  0.16  0.94  0.4  1.0
  S  S27  1  0.07  0.94  0.5  1.0
  O  O6  1  0.59  0.31  0.1  1.0
  O  O7  1  0.78  0.94  0.33  1.0
  O  O8  1  0.28  0.31  0.92  1.0
  O  O9  1  0.98  0.11  0.14  1.0
  O  O10  1  0.98  0.52  0.14  1.0
  O  O11  1  0.37  0.11  0.48  1.0
  O  O12  1  0.37  0.52  0.48  1.0
  O  O13  1  0.97  0.31  0.84  1.0
  O  O14  1  0.19  0.94  0.33  1.0
  O  O15  1  0.57  0.31  0.43  1.0
  O  O16  1  0.79  0.94  0.92  1.0
  O  O17  1  0.39  0.74  0.27  1.0
  O  O18  1  0.39  0.14  0.27  1.0
  O  O19  1  0.78  0.74  0.62  1.0
  O  O20  1  0.78  0.14  0.62  1.0
  O  O21  1  0.48  0.94  0.83  1.0
  O  O22  1  0.98  0.31  0.43  1.0
  O  O23  1  0.18  0.94  0.66  1.0

data_KTiH2S2O9
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.25
_cell_length_b   7.5
_cell_length_c   8.93
_cell_angle_alpha   101.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KTiH2S2O9
_chemical_formula_sum   'K2 Ti2 H4 S4 O18'
_cell_volume   344.89
_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
  K  K0  2  0.31  0.82  0.62  1.0
  Ti  Ti1  2  0.31  0.51  0.43  1.0
  H  H2  2  0.31  0.47  0.51  1.0
  H  H3  2  0.31  0.6  0.83  1.0
  S  S4  2  0.31  0.19  0.62  1.0
  S  S5  2  0.31  0.28  0.52  1.0
  O  O6  2  0.11  0.51  0.4  1.0
  O  O7  2  0.11  0.9  0.74  1.0
  O  O8  2  0.31  0.3  0.78  1.0
  O  O9  2  0.31  0.31  0.45  1.0
  O  O10  2  0.31  0.6  0.96  1.0
  O  O11  2  0.31  0.9  0.45  1.0
  O  O12  2  0.31  0.91  0.04  1.0
  O  O13  2  0.48  0.49  0.6  1.0
  O  O14  2  0.48  0.1  0.26  1.0

K K Ti Ti H H H H S S S S O O O O O O O O O O O O O O O O O O
K K Ti Ti H H H H S S S S O O O O O O O O O O O O O O O O O O 0 25 o o o 0 26 o + o 0 13 o o o 1 15 - o o 1 16 - o o 1 28 - o o 2 6 o o o 2 23 o o o 2 24 o + o 3 5 o o o 3 17 o o o 3 18 o o o 4 14 o o - 4 19 - o - 5 24 o o o 6 17 o + o 7 27 o o o 7 22 o o o 8 9 o o o 8 12 o o o 8 13 o - o 9 21 o o o 10 20 o o o 10 11 o o o 11 28 - + o 11 29 o o o 14 19 - o o 15 22 o - - 19 26 o o o 19 22 o - o 22 27 o o o 