data_KCu3S2ClO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81
_cell_length_b   13.04
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu3S2ClO9
_chemical_formula_sum   'K4 Cu12 S8 Cl4 O36'
_cell_volume   922.94
_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  K0  1  0.48  0.54  0.49  1.0
  K  K1  1  0.24  0.05  0.1  1.0
  K  K2  1  0.57  0.98  0.49  1.0
  K  K3  1  0.33  0.5  0.1  1.0
  Cu  Cu4  1  0.4  0.45  0.41  1.0
  Cu  Cu5  1  0.07  0.75  0.03  1.0
  Cu  Cu6  1  0.41  0.59  0.02  1.0
  Cu  Cu7  1  0.92  0.52  0.6  1.0
  Cu  Cu8  1  0.64  0.23  0.42  1.0
  Cu  Cu9  1  0.8  0.0  0.21  1.0
  Cu  Cu10  1  0.5  0.93  0.02  1.0
  Cu  Cu11  1  0.01  0.03  0.6  1.0
  Cu  Cu12  1  0.89  0.51  0.21  1.0
  Cu  Cu13  1  0.17  0.81  0.03  1.0
  Cu  Cu14  1  0.74  0.29  0.42  1.0
  Cu  Cu15  1  0.31  0.11  0.41  1.0
  S  S16  1  0.18  0.89  0.02  1.0
  S  S17  1  0.21  0.25  0.04  1.0
  S  S18  1  0.11  0.31  0.04  1.0
  S  S19  1  0.6  0.79  0.43  1.0
  S  S20  1  0.53  0.41  0.41  1.0
  S  S21  1  0.28  0.63  0.02  1.0
  S  S22  1  0.7  0.73  0.43  1.0
  S  S23  1  0.63  0.15  0.41  1.0
  Cl  Cl24  1  0.39  0.26  0.44  1.0
  Cl  Cl25  1  0.52  0.75  0.05  1.0
  Cl  Cl26  1  0.42  0.77  0.05  1.0
  Cl  Cl27  1  0.29  0.29  0.44  1.0
  O  O28  1  0.65  0.05  0.63  1.0
  O  O29  1  0.11  0.18  0.46  1.0
  O  O30  1  0.16  0.99  0.02  1.0
  O  O31  1  0.8  0.7  0.06  1.0
  O  O32  1  0.76  0.12  0.01  1.0
  O  O33  1  0.56  0.51  0.63  1.0
  O  O34  1  0.15  0.51  0.61  1.0
  O  O35  1  0.65  0.53  0.01  1.0
  O  O36  1  0.62  0.98  0.82  1.0
  O  O37  1  0.01  0.34  0.46  1.0
  O  O38  1  0.33  0.25  0.38  1.0
  O  O39  1  0.8  0.25  0.09  1.0
  O  O40  1  0.48  0.79  0.99  1.0
  O  O41  1  0.59  0.49  0.2  1.0
  O  O42  1  0.09  0.46  0.21  1.0
  O  O43  1  0.77  0.2  0.43  1.0
  O  O44  1  0.1  0.73  0.48  1.0
  O  O45  1  0.66  0.4  0.01  1.0
  O  O46  1  0.04  0.84  0.04  1.0
  O  O47  1  0.69  0.06  0.2  1.0
  O  O48  1  0.42  0.3  0.38  1.0
  O  O49  1  0.7  0.85  0.06  1.0
  O  O50  1  0.05  0.92  0.4  1.0
  O  O51  1  0.12  0.97  0.81  1.0
  O  O52  1  0.25  0.53  0.02  1.0
  O  O53  1  0.87  0.35  0.43  1.0
  O  O54  1  0.01  0.78  0.48  1.0
  O  O55  1  0.71  0.3  0.09  1.0
  O  O56  1  0.72  0.57  0.82  1.0
  O  O57  1  0.56  0.03  0.01  1.0
  O  O58  1  0.94  0.68  0.04  1.0
  O  O59  1  0.15  0.64  0.4  1.0
  O  O60  1  0.19  0.06  0.21  1.0
  O  O61  1  0.25  0.01  0.61  1.0
  O  O62  1  0.39  0.73  0.99  1.0
  O  O63  1  0.22  0.55  0.81  1.0

data_KCu3S2ClO9
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.22
_cell_length_b   9.81
_cell_length_c   13.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu3S2ClO9
_chemical_formula_sum   'K4 Cu12 S8 Cl4 O36'
_cell_volume   922.94
_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  K0  1  0.1  0.24  0.05  1.0
  K  K1  1  0.1  0.33  0.5  1.0
  K  K2  1  0.49  0.48  0.54  1.0
  K  K3  1  0.49  0.57  0.98  1.0
  Cu  Cu4  1  0.02  0.41  0.59  1.0
  Cu  Cu5  1  0.02  0.5  0.93  1.0
  Cu  Cu6  1  0.03  0.07  0.75  1.0
  Cu  Cu7  1  0.03  0.17  0.81  1.0
  Cu  Cu8  1  0.21  0.8  0.0  1.0
  Cu  Cu9  1  0.21  0.89  0.51  1.0
  Cu  Cu10  1  0.41  0.31  0.11  1.0
  Cu  Cu11  1  0.41  0.4  0.45  1.0
  Cu  Cu12  1  0.42  0.64  0.23  1.0
  Cu  Cu13  1  0.42  0.74  0.29  1.0
  Cu  Cu14  1  0.6  0.01  0.03  1.0
  Cu  Cu15  1  0.6  0.92  0.52  1.0
  S  S16  1  0.02  0.18  0.89  1.0
  S  S17  1  0.02  0.28  0.63  1.0
  S  S18  1  0.04  0.11  0.31  1.0
  S  S19  1  0.04  0.21  0.25  1.0
  S  S20  1  0.41  0.53  0.41  1.0
  S  S21  1  0.41  0.63  0.15  1.0
  S  S22  1  0.43  0.6  0.79  1.0
  S  S23  1  0.43  0.7  0.73  1.0
  Cl  Cl24  1  0.05  0.42  0.77  1.0
  Cl  Cl25  1  0.05  0.52  0.75  1.0
  Cl  Cl26  1  0.44  0.29  0.29  1.0
  Cl  Cl27  1  0.44  0.39  0.26  1.0
  O  O28  1  0.01  0.56  0.03  1.0
  O  O29  1  0.01  0.65  0.53  1.0
  O  O30  1  0.01  0.66  0.4  1.0
  O  O31  1  0.01  0.76  0.12  1.0
  O  O32  1  0.02  0.16  0.99  1.0
  O  O33  1  0.02  0.25  0.53  1.0
  O  O34  1  0.04  0.04  0.84  1.0
  O  O35  1  0.04  0.94  0.68  1.0
  O  O36  1  0.06  0.7  0.85  1.0
  O  O37  1  0.06  0.8  0.7  1.0
  O  O38  1  0.09  0.71  0.3  1.0
  O  O39  1  0.09  0.8  0.25  1.0
  O  O40  1  0.2  0.59  0.49  1.0
  O  O41  1  0.2  0.69  0.06  1.0
  O  O42  1  0.21  0.09  0.46  1.0
  O  O43  1  0.21  0.19  0.06  1.0
  O  O44  1  0.38  0.33  0.25  1.0
  O  O45  1  0.38  0.42  0.3  1.0
  O  O46  1  0.4  0.05  0.92  1.0
  O  O47  1  0.4  0.15  0.64  1.0
  O  O48  1  0.43  0.77  0.2  1.0
  O  O49  1  0.43  0.87  0.35  1.0
  O  O50  1  0.46  0.01  0.34  1.0
  O  O51  1  0.46  0.11  0.18  1.0
  O  O52  1  0.48  0.01  0.78  1.0
  O  O53  1  0.48  0.1  0.73  1.0
  O  O54  1  0.61  0.15  0.51  1.0
  O  O55  1  0.61  0.25  0.01  1.0
  O  O56  1  0.63  0.56  0.51  1.0
  O  O57  1  0.63  0.65  0.05  1.0
  O  O58  1  0.81  0.12  0.97  1.0
  O  O59  1  0.81  0.22  0.55  1.0
  O  O60  1  0.82  0.62  0.98  1.0
  O  O61  1  0.82  0.72  0.57  1.0
  O  O62  1  0.99  0.39  0.73  1.0
  O  O63  1  0.99  0.48  0.79  1.0

K K K K Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu S S S S S S S S Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
KCu3S2O9Cl crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 2-coordinate geometry to one Cu(1) and one O(6) atom. The K(1)-Cu(1) bond length is 1.50 Å. The K(1)-O(6) bond length is 1.31 Å. In the second K site, K(2) is bonded in a distorted L-shaped geometry to one S(2), one O(3), and one O(33) atom. The K(2)-S(2) bond length is 2.57 Å. The K(2)-O(3) bond length is 1.26 Å. The K(2)-O(33) bond length is 0.91 Å. In the third K site, K(3) is bonded in a distorted single-bond geometry to one S(4), one S(8), one O(1), and one O(9) atom. The K(3)-S(4) bond length is 2.57 Å. The K(3)-S(8) bond length is 2.28 Å. The K(3)-O(1) bond length is 1.51 Å. The K(3)-O(9) bond length is 2.40 Å. In the fourth K site, K(4) is bonded in a distorted single-bond geometry to one Cu(3), one O(15), and one O(25) atom. The K(4)-Cu(3) bond length is 1.50 Å. The K(4)-O(15) bond length is 2.50 Å. The K(4)-O(25) bond length is 1.01 Å. There are twelve inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one K(1) and one S(5) atom. The Cu(1)-S(5) bond length is 1.36 Å. In the second Cu site, Cu(2) is bonded in a distorted water-like geometry to one O(19) and one O(31) atom. The Cu(2)-O(19) bond length is 1.23 Å. The Cu(2)-O(31) bond length is 1.54 Å. In the third Cu site, Cu(3) is bonded in a 2-coordinate geometry to one K(4), one S(6), and one O(8) atom. The Cu(3)-S(6) bond length is 1.36 Å. The Cu(3)-O(8) bond length is 2.55 Å. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one O(26), one O(29), and one O(7) atom. The Cu(4)-O(26) bond length is 2.52 Å. The Cu(4)-O(29) bond length is 2.62 Å. The Cu(4)-O(7) bond length is 2.35 Å. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to one S(8) and one O(16) atom. The Cu(5)-S(8) bond length is 1.10 Å. The Cu(5)-O(16) bond length is 1.34 Å. In the sixth Cu site, Cu(6) is bonded in a distorted single-bond geometry to one O(20), one O(22), and one O(5) atom. The Cu(6)-O(20) bond length is 1.34 Å. The Cu(6)-O(22) bond length is 2.40 Å. The Cu(6)-O(5) bond length is 2.13 Å. In the seventh Cu site, Cu(7) is bonded in a 1-coordinate geometry to one O(13), one O(22), one O(30), and one O(9) atom. The Cu(7)-O(13) bond length is 1.91 Å. The Cu(7)-O(22) bond length is 2.20 Å. The Cu(7)-O(30) bond length is 1.36 Å. The Cu(7)-O(9) bond length is 1.95 Å. In the eighth Cu site, Cu(8) is bonded in a 4-coordinate geometry to one O(2), one O(23), one O(24), and one O(34) atom. The Cu(8)-O(2) bond length is 2.40 Å. The Cu(8)-O(23) bond length is 2.13 Å. The Cu(8)-O(24) bond length is 2.05 Å. The Cu(8)-O(34) bond length is 2.36 Å. In the ninth Cu site, Cu(9) is bonded in a 1-coordinate geometry to one O(15) atom. The Cu(9)-O(15) bond length is 2.08 Å. In the tenth Cu site, Cu(10) is bonded in a 2-coordinate geometry to one S(1) and one O(19) atom. The Cu(10)-S(1) bond length is 1.10 Å. The Cu(10)-O(19) bond length is 1.34 Å. In the eleventh Cu site, Cu(11) is bonded in a distorted water-like geometry to one O(16), one O(26), and one O(28) atom. The Cu(11)-O(16) bond length is 1.23 Å. The Cu(11)-O(26) bond length is 1.54 Å. The Cu(11)-O(28) bond length is 2.44 Å. In the twelfth Cu site, Cu(12) is bonded in a 4-coordinate geometry to one O(11), one O(2), one O(33), and one O(34) atom. The Cu(12)-O(11) bond length is 1.91 Å. The Cu(12)-O(2) bond length is 2.20 Å. The Cu(12)-O(33) bond length is 1.95 Å. The Cu(12)-O(34) bond length is 2.02 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Cu(10), one O(19), one O(24), and one O(3) atom. The S(1)-O(19) bond length is 1.60 Å. The S(1)-O(24) bond length is 1.91 Å. The S(1)-O(3) bond length is 1.32 Å. In the second S site, S(2) is bonded in a 2-coordinate geometry to one K(2) and one S(3) atom. The S(2)-S(3) bond length is 1.20 Å. In the third S site, S(3) is bonded in a bent 120 degrees geometry to one S(2) and one O(15) atom. The S(3)-O(15) bond length is 2.37 Å. In the fourth S site, S(4) is bonded in a 2-coordinate geometry to one K(3) and one S(7) atom. The S(4)-S(7) bond length is 1.20 Å. In the fifth S site, S(5) is bonded in a 1-coordinate geometry to one Cu(1) and one O(14) atom. The S(5)-O(14) bond length is 1.91 Å. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Cu(3), one O(25), one O(35), and one O(36) atom. The S(6)-O(25) bond length is 1.32 Å. The S(6)-O(35) bond length is 1.74 Å. The S(6)-O(36) bond length is 1.91 Å. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one S(4) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one K(3), one Cu(5), one O(1), one O(16), and one O(20) atom. The S(8)-O(1) bond length is 2.08 Å. The S(8)-O(16) bond length is 1.60 Å. The S(8)-O(20) bond length is 1.91 Å. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(3), one S(8), and one O(9) atom. The O(1)-O(9) bond length is 1.64 Å. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cu(12), one Cu(8), and one Cl(4) atom. The O(2)-Cl(4) bond length is 2.27 Å. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one K(2), one S(1), and one O(24) atom. The O(3)-O(24) bond length is 1.57 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one O(31) atom. The O(4)-O(31) bond length is 1.48 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(6), one O(12), and one O(20) atom. The O(5)-O(12) bond length is 1.90 Å. The O(5)-O(20) bond length is 1.71 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one K(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one O(36) atom. The O(7)-O(36) bond length is 1.63 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Cu(3), one O(14), one O(18), and one O(29) atom. The O(8)-O(14) bond length is 1.63 Å. The O(8)-O(18) bond length is 1.69 Å. The O(8)-O(29) bond length is 1.59 Å. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one K(3), one Cu(7), one O(1), and one O(30) atom. The O(9)-O(30) bond length is 1.59 Å. In the tenth O site, O(10) is bonded in a single-bond geometry to one O(26) atom. The O(10)-O(26) bond length is 1.48 Å. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Cu(12), one Cl(1), and one Cl(4) atom. The O(11)-Cl(1) bond length is 0.76 Å. The O(11)-Cl(4) bond length is 0.78 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one O(28) and one O(5) atom. The O(12)-O(28) bond length is 1.13 Å. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Cu(7), one Cl(2), and one Cl(3) atom. The O(13)-Cl(2) bond length is 0.78 Å. The O(13)-Cl(3) bond length is 0.76 Å. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one S(5), one O(18), and one O(8) atom. The O(14)-O(18) bond length is 1.95 Å. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one K(4), one Cu(9), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Cu(11), one Cu(5), and one S(8) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one O(27) and one O(32) atom. The O(17)-O(27) bond length is 1.13 Å. The O(17)-O(32) bond length is 1.48 Å. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one O(14), one O(28), and one O(8) atom. The O(18)-O(28) bond length is 1.48 Å. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Cu(10), one Cu(2), and one S(1) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Cu(6), one S(8), and one O(5) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Cl(1) atom. The O(21)-Cl(1) bond length is 0.78 Å. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Cu(6), one Cu(7), and one Cl(2) atom. The O(22)-Cl(2) bond length is 2.27 Å. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Cu(8) and one O(27) atom. The O(23)-O(27) bond length is 1.90 Å. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Cu(8), one S(1), one O(3), and one O(34) atom. The O(24)-O(34) bond length is 1.98 Å. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one K(4), one S(6), and one O(36) atom. The O(25)-O(36) bond length is 1.57 Å. In the twenty-sixth O site, O(26) is bonded in a distorted single-bond geometry to one Cu(11), one Cu(4), and one O(10) atom. In the twenty-seventh O site, O(27) is bonded in a water-like geometry to one O(17) and one O(23) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Cu(11), one O(12), and one O(18) atom. In the twenty-ninth O site, O(29) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one O(8) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one Cu(7) and one O(9) atom. In the thirty-first O site, O(31) is bonded in a distorted single-bond geometry to one Cu(2) and one O(4) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one O(17) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one K(2) and one Cu(12) atom. In the thirty-fourth O site, O(34) is bonded in a 2-coordinate geometry to one Cu(12), one Cu(8), and one O(24) atom. In the thirty-fifth O site, O(35) is bonded in a distorted single-bond geometry to one S(6) and one Cl(3) atom. The O(35)-Cl(3) bond length is 0.78 Å. In the thirty-sixth O site, O(36) is bonded in a 3-coordinate geometry to one S(6), one O(25), and one O(7) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a water-like geometry to one O(11) and one O(21) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one O(13) and one O(22) atom. In the third Cl site, Cl(3) is bonded in a water-like geometry to one O(13) and one O(35) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one O(11) and one O(2) atom.