data_KH6C2S2NO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   8.33
_cell_length_c   11.77
_cell_angle_alpha   90.0
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KH6C2S2NO4
_chemical_formula_sum   'K4 H24 C8 S8 N4 O16'
_cell_volume   702.96
_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
  K  K32  1  0.51  0.13  0.36  1.0
  K  K33  1  0.25  0.96  0.26  1.0
  K  K34  1  0.75  0.36  0.97  1.0
  K  K35  1  0.48  0.2  0.88  1.0
  H  H8  1  0.44  0.88  0.28  1.0
  H  H9  1  0.97  0.38  0.19  1.0
  H  H10  1  0.92  0.39  0.58  1.0
  H  H11  1  0.46  0.9  0.04  1.0
  H  H12  1  0.54  0.95  0.23  1.0
  H  H13  1  0.5  0.89  0.93  1.0
  H  H14  1  0.25  0.05  0.68  1.0
  H  H15  1  0.21  0.79  0.39  1.0
  H  H16  1  0.29  0.07  0.57  1.0
  H  H17  1  0.84  0.56  0.04  1.0
  H  H18  1  0.78  0.55  0.42  1.0
  H  H19  1  0.32  0.04  0.33  1.0
  H  H20  1  0.67  0.28  0.9  1.0
  H  H21  1  0.21  0.78  0.81  1.0
  H  H22  1  0.15  0.77  0.19  1.0
  H  H23  1  0.7  0.26  0.66  1.0
  H  H24  1  0.78  0.54  0.85  1.0
  H  H25  1  0.74  0.28  0.55  1.0
  H  H26  1  0.49  0.44  0.3  1.0
  H  H27  1  0.45  0.38  0.0  1.0
  H  H28  1  0.53  0.43  0.19  1.0
  H  H29  1  0.08  0.93  0.65  1.0
  H  H30  1  0.02  0.95  0.04  1.0
  H  H31  1  0.56  0.45  0.95  1.0
  C  C0  1  0.96  0.84  0.31  1.0
  C  C1  1  0.43  0.41  0.14  1.0
  C  C2  1  0.32  0.57  0.48  1.0
  C  C3  1  0.79  0.68  0.31  1.0
  C  C4  1  0.2  0.65  0.92  1.0
  C  C5  1  0.67  0.75  0.76  1.0
  C  C6  1  0.56  0.92  0.09  1.0
  C  C7  1  0.03  0.49  0.93  1.0
  S  S56  1  0.72  0.09  0.22  1.0
  S  S57  1  0.12  0.08  0.64  1.0
  S  S58  1  0.63  0.92  0.97  1.0
  S  S59  1  0.03  0.93  0.4  1.0
  S  S60  1  0.96  0.4  0.83  1.0
  S  S61  1  0.36  0.41  0.26  1.0
  S  S62  1  0.87  0.25  0.59  1.0
  S  S63  1  0.27  0.23  0.02  1.0
  N  N36  1  0.42  0.52  0.31  1.0
  N  N37  1  0.34  0.36  0.31  1.0
  N  N38  1  0.65  0.97  0.92  1.0
  N  N39  1  0.58  0.8  0.92  1.0
  O  O40  1  0.35  0.3  0.14  1.0
  O  O41  1  0.76  0.84  0.29  1.0
  O  O42  1  0.89  0.42  0.9  1.0
  O  O43  1  0.22  0.09  0.8  1.0
  O  O44  1  0.53  0.93  0.81  1.0
  O  O45  1  0.86  0.26  0.71  1.0
  O  O46  1  0.99  0.67  0.32  1.0
  O  O47  1  0.4  0.46  0.48  1.0
  O  O48  1  0.59  0.87  0.75  1.0
  O  O49  1  1.0  0.65  0.91  1.0
  O  O50  1  0.13  0.07  0.52  1.0
  O  O51  1  0.46  0.4  0.42  1.0
  O  O52  1  0.77  0.23  0.43  1.0
  O  O53  1  0.1  0.9  0.33  1.0
  O  O54  1  0.23  0.49  0.94  1.0
  O  O55  1  0.64  0.03  0.1  1.0

data_KH6C2S2NO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.52
_cell_length_b   8.33
_cell_length_c   11.77
_cell_angle_alpha   90.0
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KH6C2S2NO4
_chemical_formula_sum   'K4 H24 C8 S8 N4 O16'
_cell_volume   702.96
_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
  K  K0  2  0.01  0.96  0.24  1.0
  K  K1  2  0.25  0.2  0.86  1.0
  H  H2  2  0.01  0.72  0.82  1.0
  H  H3  2  0.04  0.26  0.07  1.0
  H  H4  2  0.05  0.79  0.11  1.0
  H  H5  2  0.06  0.28  0.83  1.0
  H  H6  2  0.18  0.12  0.78  1.0
  H  H7  2  0.2  0.1  0.54  1.0
  H  H8  2  0.24  0.11  0.43  1.0
  H  H9  2  0.28  0.38  0.31  1.0
  H  H10  2  0.29  0.38  0.73  1.0
  H  H11  2  0.34  0.39  0.92  1.0
  H  H12  2  0.42  0.23  0.46  1.0
  H  H13  2  0.48  0.22  0.08  1.0
  C  C14  2  0.07  0.75  0.98  1.0
  C  C15  2  0.17  0.59  0.64  1.0
  C  C16  2  0.29  0.51  0.19  1.0
  C  C17  2  0.47  0.68  0.19  1.0
  S  S18  2  0.14  0.75  0.86  1.0
  S  S19  2  0.23  0.93  0.1  1.0
  S  S20  2  0.38  0.08  0.47  1.0
  S  S21  2  0.47  0.23  0.72  1.0
  N  N22  2  0.08  0.64  0.81  1.0
  N  N23  2  0.16  0.8  0.81  1.0
  O  O24  2  0.04  0.77  0.7  1.0
  O  O25  2  0.09  0.7  0.64  1.0
  O  O26  2  0.15  0.87  0.98  1.0
  O  O27  2  0.26  0.67  0.18  1.0
  O  O28  2  0.27  0.07  0.31  1.0
  O  O29  2  0.37  0.1  0.6  1.0
  O  O30  2  0.39  0.26  0.79  1.0
  O  O31  2  0.5  0.51  0.21  1.0

K K K K H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C S S S S S S S S N N N N O O O O O O O O O O O O O O O O
K K K K H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C S S S S S S S S N N N N O O O O O O O O O O O O O O O O 0 15 o o o 1 15 o + o 1 4 o o o 1 18 o o o 1 26 o o o 2 16 o o o 2 5 o o + 2 13 o o + 2 27 o o o 3 16 o o o 4 8 o o o 4 18 o o o 5 13 o o o 5 45 + o o 5 41 + o o 5 54 o o o 6 42 o o o 7 34 o o o 9 47 o o o 9 38 o o o 10 37 o o o 10 12 o o o 10 51 o o o 11 61 o o o 11 18 o o o 12 58 o o o 13 27 o o - 13 20 o o - 13 35 + o - 13 50 o o - 13 57 o o - 14 31 o o o 17 32 o o o 18 54 - o o 18 26 o o o 18 61 o o o 18 28 - o o 19 53 o o o 19 21 o o o 20 50 o o o 21 42 o o o 21 60 o o o 22 41 o o o 22 44 o o o 23 27 o o - 24 29 o o o 25 37 o + o 26 57 - o - 26 38 - o - 26 46 - o - 28 54 o o o 28 61 + o o 28 39 + o o 28 49 o o o 29 48 o o o 30 55 o o o 31 49 o o o 31 54 o o o 32 57 - o o 32 62 o o o 33 56 o o o 34 63 o + o 35 40 - o o 35 50 - o o 35 57 - o o 35 62 o o o 36 63 o o o 37 51 o o o 38 46 o o o 39 61 o o o 40 50 o o o 41 45 o o o 42 60 o o o 43 48 o o o 52 56 o o o 55 59 o o o 
KC2NH6S2O4 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one KC2NH6S2O4 cluster. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 2-coordinate geometry to one H(12), one H(5), one O(4), and one O(5) atom. The K(1)-H(12) bond length is 1.54 Å. The K(1)-H(5) bond length is 2.18 Å. The K(1)-O(4) bond length is 2.10 Å. The K(1)-O(5) bond length is 2.42 Å. In the second K site, K(2) is bonded in a 4-coordinate geometry to one H(1), one H(10), one H(12), one H(2), and one O(3) atom. The K(2)-H(1) bond length is 1.54 Å. The K(2)-H(10) bond length is 1.83 Å. The K(2)-H(12) bond length is 1.10 Å. The K(2)-H(2) bond length is 2.64 Å. The K(2)-O(3) bond length is 1.62 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one S(4), one O(2), one O(3), and one O(7) atom. The C(1)-S(4) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.49 Å. The C(1)-O(3) bond length is 1.13 Å. The C(1)-O(7) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one H(4), one H(5), and one O(1) atom. The C(2)-H(4) bond length is 0.82 Å. The C(2)-H(5) bond length is 1.68 Å. The C(2)-O(1) bond length is 1.11 Å. In the third C site, C(3) is bonded in a single-bond geometry to one O(8) atom. The C(3)-O(8) bond length is 1.11 Å. In the fourth C site, C(4) is bonded in a distorted water-like geometry to one H(11), one O(2), and one O(7) atom. The C(4)-H(11) bond length is 1.76 Å. The C(4)-O(2) bond length is 1.36 Å. The C(4)-O(7) bond length is 1.49 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one H(6) and one O(5) atom. The N(1)-H(6) bond length is 0.91 Å. The N(1)-O(5) bond length is 1.64 Å. In the second N site, N(2) is bonded in a distorted single-bond geometry to one S(3) and one O(5) atom. The N(2)-S(3) bond length is 0.76 Å. The N(2)-O(5) bond length is 1.39 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one K(2) and one H(5) atom. The H(1)-H(5) bond length is 1.30 Å. In the second H site, H(2) is bonded in a single-bond geometry to one K(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one S(2) atom. The H(3)-S(2) bond length is 1.29 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(5) is bonded in a 4-coordinate geometry to one K(1), one C(2), one H(1), and one S(1) atom. The H(5)-S(1) bond length is 1.85 Å. In the sixth H site, H(6) is bonded in a 2-coordinate geometry to one N(1), one S(3), and one O(5) atom. The H(6)-S(3) bond length is 1.01 Å. The H(6)-O(5) bond length is 1.53 Å. In the seventh H site, H(7) is bonded in an L-shaped geometry to one S(2) and one O(4) atom. The H(7)-S(2) bond length is 1.01 Å. The H(7)-O(4) bond length is 1.53 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(3) atom. The H(8)-O(3) bond length is 1.31 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(6) atom. The H(9)-O(6) bond length is 1.22 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one K(2) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(4) atom. In the twelfth H site, H(12) is bonded in a bent 120 degrees geometry to one K(1) and one K(2) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to one H(5) and one O(1) atom. The S(1)-O(1) bond length is 1.46 Å. In the second S site, S(2) is bonded in a 3-coordinate geometry to one H(3), one H(7), and one O(6) atom. The S(2)-O(6) bond length is 1.49 Å. In the third S site, S(3) is bonded in a 2-coordinate geometry to one N(2) and one H(6) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one C(1), one O(3), and one O(6) atom. The S(4)-O(3) bond length is 1.13 Å. The S(4)-O(6) bond length is 1.79 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one C(2) and one S(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one C(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one K(2), one C(1), one H(8), and one S(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one K(1) and one H(7) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one K(1), one N(1), one N(2), one H(6), and one O(8) atom. The O(5)-O(8) bond length is 1.08 Å. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one H(9), one S(2), and one S(4) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one C(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one C(3) and one O(5) atom.