data_Ho2Ti12(CuO4)9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.5
_cell_length_b   10.5
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Ti12(CuO4)9
_chemical_formula_sum   'Ho2 Ti12 Cu9 O36'
_cell_volume   615.92
_cell_formula_units_Z   1
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
  Ho  Ho0  1  0.25  0.03  0.1  1.0
  Ho  Ho1  1  0.0  0.06  0.34  1.0
  Ti  Ti2  1  0.24  0.19  0.17  1.0
  Ti  Ti3  1  0.25  0.0  0.0  1.0
  Ti  Ti4  1  0.01  0.91  0.27  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Ti  Ti6  1  0.25  0.03  0.25  1.0
  Ti  Ti7  1  0.0  0.06  0.19  1.0
  Ti  Ti8  1  0.99  0.46  0.17  1.0
  Ti  Ti9  1  0.63  0.55  0.0  1.0
  Ti  Ti10  1  0.26  0.63  0.27  1.0
  Ti  Ti11  1  0.73  0.66  0.27  1.0
  Ti  Ti12  1  0.52  0.44  0.17  1.0
  Ti  Ti13  1  0.37  0.55  0.0  1.0
  Cu  Cu14  1  0.25  0.0  0.22  1.0
  Cu  Cu15  1  0.0  0.06  0.04  1.0
  Cu  Cu16  1  0.25  0.03  0.4  1.0
  Cu  Cu17  1  0.6  0.57  0.04  1.0
  Cu  Cu18  1  0.65  0.53  0.4  1.0
  Cu  Cu19  1  0.37  0.55  0.22  1.0
  Cu  Cu20  1  0.85  0.53  0.4  1.0
  Cu  Cu21  1  0.63  0.55  0.22  1.0
  Cu  Cu22  1  0.4  0.56  0.04  1.0
  O  O23  1  0.95  0.45  0.65  1.0
  O  O24  1  0.17  0.36  0.56  1.0
  O  O25  1  0.92  0.4  0.84  1.0
  O  O26  1  0.09  0.34  0.34  1.0
  O  O27  1  0.55  0.35  0.1  1.0
  O  O28  1  0.34  0.3  0.5  1.0
  O  O29  1  0.91  0.79  0.94  1.0
  O  O30  1  0.7  0.75  0.35  1.0
  O  O31  1  0.16  0.75  0.11  1.0
  O  O32  1  0.34  0.7  0.61  1.0
  O  O33  1  0.08  0.74  0.89  1.0
  O  O34  1  0.3  0.64  0.8  1.0
  O  O35  1  0.6  0.4  0.8  1.0
  O  O36  1  0.73  0.41  0.61  1.0
  O  O37  1  0.47  0.43  0.89  1.0
  O  O38  1  0.69  0.5  0.35  1.0
  O  O39  1  0.9  0.46  0.11  1.0
  O  O40  1  0.64  0.49  0.94  1.0
  O  O41  1  0.61  0.61  0.5  1.0
  O  O42  1  0.35  0.64  0.34  1.0
  O  O43  1  0.56  0.6  0.1  1.0
  O  O44  1  0.78  0.66  0.56  1.0
  O  O45  1  0.52  0.69  0.84  1.0
  O  O46  1  0.65  0.69  0.65  1.0
  O  O47  1  0.64  0.15  0.1  1.0
  O  O48  1  0.81  0.19  0.5  1.0
  O  O49  1  0.56  0.21  0.34  1.0
  O  O50  1  0.56  0.1  0.84  1.0
  O  O51  1  0.4  0.05  0.65  1.0
  O  O52  1  0.81  0.08  0.56  1.0
  O  O53  1  0.45  0.02  0.89  1.0
  O  O54  1  0.86  0.05  0.8  1.0
  O  O55  1  0.69  0.99  0.61  1.0
  O  O56  1  0.69  0.88  0.11  1.0
  O  O57  1  0.44  0.91  0.94  1.0
  O  O58  1  0.61  0.94  0.35  1.0

data_Ho2Ti12(CuO4)9
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.45
_cell_length_b   10.5
_cell_length_c   10.5
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Ti12(CuO4)9
_chemical_formula_sum   'Ho2 Ti12 Cu9 O36'
_cell_volume   615.92
_cell_formula_units_Z   1
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
  Ho  Ho0  1  0.1  0.25  0.03  1.0
  Ho  Ho1  1  0.34  -0.0  0.06  1.0
  Ti  Ti2  1  -0.0  0.37  0.55  1.0
  Ti  Ti3  1  -0.0  0.25  0.0  1.0
  Ti  Ti4  1  -0.0  0.63  0.55  1.0
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Ti  Ti6  1  0.17  0.24  0.19  1.0
  Ti  Ti7  1  0.17  0.52  0.44  1.0
  Ti  Ti8  1  0.17  0.99  0.46  1.0
  Ti  Ti9  1  0.19  -0.0  0.06  1.0
  Ti  Ti10  1  0.25  0.25  0.03  1.0
  Ti  Ti11  1  0.27  0.01  0.91  1.0
  Ti  Ti12  1  0.27  0.26  0.63  1.0
  Ti  Ti13  1  0.27  0.73  0.66  1.0
  Cu  Cu14  1  0.04  0.0  0.06  1.0
  Cu  Cu15  1  0.04  0.4  0.56  1.0
  Cu  Cu16  1  0.04  0.6  0.57  1.0
  Cu  Cu17  1  0.22  0.25  0.0  1.0
  Cu  Cu18  1  0.22  0.37  0.55  1.0
  Cu  Cu19  1  0.22  0.63  0.55  1.0
  Cu  Cu20  1  0.4  0.25  0.03  1.0
  Cu  Cu21  1  0.4  0.65  0.53  1.0
  Cu  Cu22  1  0.4  0.85  0.53  1.0
  O  O23  1  0.1  0.55  0.35  1.0
  O  O24  1  0.1  0.56  0.6  1.0
  O  O25  1  0.1  0.64  0.15  1.0
  O  O26  1  0.11  0.16  0.75  1.0
  O  O27  1  0.11  0.69  0.88  1.0
  O  O28  1  0.11  0.9  0.46  1.0
  O  O29  1  0.34  0.09  0.34  1.0
  O  O30  1  0.34  0.35  0.64  1.0
  O  O31  1  0.34  0.56  0.21  1.0
  O  O32  1  0.35  0.61  0.94  1.0
  O  O33  1  0.35  0.69  0.5  1.0
  O  O34  1  0.35  0.7  0.75  1.0
  O  O35  1  0.5  0.34  0.3  1.0
  O  O36  1  0.5  0.61  0.61  1.0
  O  O37  1  0.5  0.81  0.19  1.0
  O  O38  1  0.56  0.17  0.36  1.0
  O  O39  1  0.56  0.78  0.66  1.0
  O  O40  1  0.56  0.81  0.08  1.0
  O  O41  1  0.61  0.34  0.7  1.0
  O  O42  1  0.61  0.69  0.99  1.0
  O  O43  1  0.61  0.73  0.41  1.0
  O  O44  1  0.65  0.4  0.05  1.0
  O  O45  1  0.65  0.65  0.69  1.0
  O  O46  1  0.65  0.95  0.45  1.0
  O  O47  1  0.8  0.3  0.64  1.0
  O  O48  1  0.8  0.6  0.4  1.0
  O  O49  1  0.8  0.86  0.05  1.0
  O  O50  1  0.84  0.52  0.69  1.0
  O  O51  1  0.84  0.56  0.1  1.0
  O  O52  1  0.84  0.92  0.4  1.0
  O  O53  1  0.89  0.08  0.74  1.0
  O  O54  1  0.89  0.45  0.02  1.0
  O  O55  1  0.89  0.47  0.43  1.0
  O  O56  1  0.94  0.44  0.91  1.0
  O  O57  1  0.94  0.64  0.49  1.0
  O  O58  1  0.94  0.91  0.79  1.0

Ho Ho Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu Cu 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
Ho Ho Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Cu Cu Cu Cu Cu Cu Cu Cu Cu 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 0 3 o o o 0 14 o o o 0 2 o o o 1 7 o o o 1 4 o - o 2 7 o o o 2 16 o o o 2 14 o o o 2 6 o o o 2 28 o o o 4 15 o + o 4 5 o + o 4 7 o + o 4 14 o + o 4 6 o + o 4 16 o + o 5 15 o o o 5 29 - - - 6 14 o o o 6 16 o o o 7 15 o o o 8 39 o o o 9 17 o o o 9 21 o o o 9 37 o o - 9 40 o o - 10 42 o o o 11 21 o o o 11 30 o o o 11 44 o o o 12 27 o o o 12 17 o o o 12 21 o o o 12 28 o o o 12 37 o o - 13 22 o o o 13 19 o o o 13 45 o o - 16 28 o o o 17 21 o o o 17 37 o o - 17 43 o o o 18 38 o o o 18 21 o o o 18 36 o o o 18 41 o o o 18 44 o o o 19 42 o o o 19 22 o o o 20 38 o o o 20 36 o o o 21 43 o o o 21 38 o o o 22 45 o o - 23 25 o o o 23 36 o o o 24 26 o o o 24 28 o o o 27 49 o o o 28 37 o o o 29 33 + o o 30 44 o o o 30 56 o o o 31 33 o o - 32 34 o o o 34 45 o o o 35 40 o o o 35 36 o o o 35 37 o o o 36 38 o o o 37 40 o o o 38 44 o o o 41 46 o o o 41 44 o o o 43 45 o o - 44 46 o o o 45 46 o o o 47 50 o o - 47 49 o o o 48 52 o o o 50 53 o o o 50 51 o o o 51 53 o o o 52 55 o - o 52 54 o o o 53 57 o - o 54 55 o - o 55 58 o o o 56 58 o o o 
Ho2Ti12(CuO4)9 crystallizes in the triclinic P1 space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 2-coordinate geometry to one Ti(1), one Ti(2), and one Cu(1) atom. The Ho(1)-Ti(1) bond length is 1.80 Å. The Ho(1)-Ti(2) bond length is 0.75 Å. The Ho(1)-Cu(1) bond length is 0.84 Å. In the second Ho site, Ho(2) is bonded in a distorted single-bond geometry to one Ti(3), one Ti(6), and one O(30) atom. The Ho(2)-Ti(3) bond length is 1.80 Å. The Ho(2)-Ti(6) bond length is 0.95 Å. The Ho(2)-O(30) bond length is 2.53 Å. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 120 degrees geometry to one Ho(1) and one O(6) atom. The Ti(1)-O(6) bond length is 2.42 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ho(1), one O(11), one O(31), and one O(9) atom. The Ti(2)-O(11) bond length is 2.50 Å. The Ti(2)-O(31) bond length is 2.08 Å. The Ti(2)-O(9) bond length is 2.36 Å. In the third Ti site, Ti(3) is bonded in a distorted bent 120 degrees geometry to one Ho(2), one O(7), and one O(9) atom. The Ti(3)-O(7) bond length is 2.42 Å. The Ti(3)-O(9) bond length is 2.93 Å. In the fourth Ti site, Ti(4) is bonded in a 1-coordinate geometry to one Cu(2), one O(32), and one O(7) atom. The Ti(4)-Cu(2) bond length is 0.69 Å. The Ti(4)-O(32) bond length is 2.25 Å. The Ti(4)-O(7) bond length is 1.92 Å. In the fifth Ti site, Ti(5) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(3), and one O(27) atom. The Ti(5)-Cu(1) bond length is 0.39 Å. The Ti(5)-Cu(3) bond length is 0.99 Å. The Ti(5)-O(27) bond length is 2.89 Å. In the sixth Ti site, Ti(6) is bonded in a linear geometry to one Ho(2), one Cu(2), and one O(34) atom. The Ti(6)-Cu(2) bond length is 0.99 Å. The Ti(6)-O(34) bond length is 2.89 Å. In the seventh Ti site, Ti(7) is bonded in a single-bond geometry to one O(17), one O(3), one O(4), and one O(9) atom. The Ti(7)-O(17) bond length is 1.03 Å. The Ti(7)-O(3) bond length is 2.29 Å. The Ti(7)-O(4) bond length is 2.25 Å. The Ti(7)-O(9) bond length is 2.68 Å. In the eighth Ti site, Ti(8) is bonded in a bent 150 degrees geometry to one Cu(4), one O(15), one O(18), and one O(24) atom. The Ti(8)-Cu(4) bond length is 0.50 Å. The Ti(8)-O(15) bond length is 1.64 Å. The Ti(8)-O(18) bond length is 0.82 Å. The Ti(8)-O(24) bond length is 2.65 Å. In the ninth Ti site, Ti(9) is bonded in a single-bond geometry to one O(10), one O(20), and one O(9) atom. The Ti(9)-O(10) bond length is 2.29 Å. The Ti(9)-O(20) bond length is 1.03 Å. The Ti(9)-O(9) bond length is 2.25 Å. In the tenth Ti site, Ti(10) is bonded in a 2-coordinate geometry to one Cu(8), one O(22), and one O(8) atom. The Ti(10)-Cu(8) bond length is 1.16 Å. The Ti(10)-O(22) bond length is 1.90 Å. The Ti(10)-O(8) bond length is 1.26 Å. In the eleventh Ti site, Ti(11) is bonded in a distorted bent 120 degrees geometry to one Cu(8), one O(15), one O(5), and one O(6) atom. The Ti(11)-Cu(8) bond length is 1.16 Å. The Ti(11)-O(15) bond length is 1.90 Å. The Ti(11)-O(5) bond length is 1.26 Å. The Ti(11)-O(6) bond length is 2.76 Å. In the twelfth Ti site, Ti(12) is bonded in a single-bond geometry to one Cu(9), one O(12), one O(15), and one O(23) atom. The Ti(12)-Cu(9) bond length is 0.35 Å. The Ti(12)-O(12) bond length is 2.02 Å. The Ti(12)-O(15) bond length is 2.06 Å. The Ti(12)-O(23) bond length is 1.84 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Ho(1), one Ti(5), and one O(9) atom. The Cu(1)-O(9) bond length is 2.38 Å. In the second Cu site, Cu(2) is bonded in a distorted bent 120 degrees geometry to one Ti(4), one Ti(6), and one O(32) atom. The Cu(2)-O(32) bond length is 2.16 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one Ti(5), one O(29), and one O(6) atom. The Cu(3)-O(29) bond length is 2.16 Å. The Cu(3)-O(6) bond length is 2.56 Å. In the fourth Cu site, Cu(4) is bonded in a linear geometry to one Ti(8), one O(15), and one O(21) atom. The Cu(4)-O(15) bond length is 1.71 Å. The Cu(4)-O(21) bond length is 0.71 Å. In the fifth Cu site, Cu(5) is bonded in a distorted single-bond geometry to one O(16), one O(19), and one O(22) atom. The Cu(5)-O(16) bond length is 0.71 Å. The Cu(5)-O(19) bond length is 1.29 Å. The Cu(5)-O(22) bond length is 1.71 Å. In the sixth Cu site, Cu(6) is bonded in a distorted single-bond geometry to one O(20) atom. The Cu(6)-O(20) bond length is 1.32 Å. In the seventh Cu site, Cu(7) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(16), one O(17), and one O(22) atom. The Cu(7)-O(1) bond length is 2.26 Å. The Cu(7)-O(14) bond length is 1.85 Å. The Cu(7)-O(16) bond length is 1.60 Å. The Cu(7)-O(17) bond length is 2.23 Å. The Cu(7)-O(22) bond length is 2.12 Å. In the eighth Cu site, Cu(8) is bonded in a 4-coordinate geometry to one Ti(10), one Ti(11), one O(16), and one O(21) atom. The Cu(8)-O(16) bond length is 1.32 Å. The Cu(8)-O(21) bond length is 1.32 Å. In the ninth Cu site, Cu(9) is bonded in a distorted single-bond geometry to one Ti(12) and one O(23) atom. The Cu(9)-O(23) bond length is 1.85 Å. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(7) and one O(3) atom. The O(1)-O(3) bond length is 1.30 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one O(4) atom. The O(2)-O(4) bond length is 1.61 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(7), one O(1), and one O(17) atom. The O(3)-O(17) bond length is 1.88 Å. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ti(7) and one O(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ti(11) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(11), and one Cu(3) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ti(3) and one Ti(4) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ti(10) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Ti(2), one Ti(3), one Ti(7), one Ti(9), one Cu(1), and one O(11) atom. The O(9)-O(11) bond length is 1.61 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ti(9), one O(12), and one O(20) atom. The O(10)-O(12) bond length is 1.30 Å. The O(10)-O(20) bond length is 1.88 Å. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Ti(2) and one O(9) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ti(12) and one O(10) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one O(14), one O(15), and one O(18) atom. The O(13)-O(14) bond length is 1.84 Å. The O(13)-O(15) bond length is 1.62 Å. The O(13)-O(18) bond length is 1.23 Å. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Cu(7) and one O(13) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Ti(11), one Ti(12), one Ti(8), one Cu(4), and one O(13) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Cu(5), one Cu(7), and one Cu(8) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Ti(7), one Cu(7), and one O(3) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Ti(8) and one O(13) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Cu(5) and one O(24) atom. The O(19)-O(24) bond length is 1.23 Å. In the twentieth O site, O(20) is bonded in a water-like geometry to one Ti(9), one Cu(6), and one O(10) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Cu(4) and one Cu(8) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ti(10), one Cu(5), one Cu(7), and one O(24) atom. The O(22)-O(24) bond length is 1.62 Å. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ti(12), one Cu(9), and one O(24) atom. The O(23)-O(24) bond length is 1.84 Å. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ti(8), one O(19), one O(22), and one O(23) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one O(27) and one O(28) atom. The O(25)-O(27) bond length is 2.05 Å. The O(25)-O(28) bond length is 1.81 Å. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one O(30) atom. The O(26)-O(30) bond length is 1.20 Å. In the twenty-seventh O site, O(27) is bonded in a 2-coordinate geometry to one Ti(5) and one O(25) atom. In the twenty-eighth O site, O(28) is bonded in a distorted single-bond geometry to one O(25) and one O(31) atom. The O(28)-O(31) bond length is 1.15 Å. In the twenty-ninth O site, O(29) is bonded in a distorted single-bond geometry to one Cu(3) and one O(31) atom. The O(29)-O(31) bond length is 1.69 Å. In the thirtieth O site, O(30) is bonded in a 4-coordinate geometry to one Ho(2), one O(26), one O(32), and one O(33) atom. The O(30)-O(32) bond length is 1.69 Å. The O(30)-O(33) bond length is 1.15 Å. In the thirty-first O site, O(31) is bonded in a 4-coordinate geometry to one Ti(2), one O(28), one O(29), and one O(35) atom. The O(31)-O(35) bond length is 1.20 Å. In the thirty-second O site, O(32) is bonded in a 3-coordinate geometry to one Ti(4), one Cu(2), and one O(30) atom. In the thirty-third O site, O(33) is bonded in a distorted single-bond geometry to one O(30) and one O(36) atom. The O(33)-O(36) bond length is 1.81 Å. In the thirty-fourth O site, O(34) is bonded in a 2-coordinate geometry to one Ti(6) and one O(36) atom. The O(34)-O(36) bond length is 2.05 Å. In the thirty-fifth O site, O(35) is bonded in a single-bond geometry to one O(31) atom. In the thirty-sixth O site, O(36) is bonded in a distorted bent 120 degrees geometry to one O(33) and one O(34) atom.