Institute of Experimental Mineralogy Russian Academy of Sciences ------------------------------------------------- 142432, Chernogolovka, Moscow district A.V. Chichagov +7(496)52-22320 *** *** W W W - X R A Y P O L *** *********************** COQUIMBITE 3, f-coquimbite (Fe,Al)(2)[SO(4)](3).9H(2)O Hexagonal P 3(-)1c Z = 4 P3(-)1c 13 .4 .15 Ref.Str.: Demartin F., Castellano C., Gramaccioli C.M., Campostrini I. (2010) * Canad. Mineral., 48, 323-333 L: $Al0.761 Fe3.239 S6 O42 H36$ R: Locality - La Alcaparrosa, Chile. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.937 alpha = 90.0 b = 10.937 beta = 90.0 c = 17.0813 gamma = 120.0 Unit cell volume (cub. angs.) = 1769.49 Molar volume ( cub.cm/mol.) = 266.46 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.0 Al = 0.76, Fe = 0.24 2 0.3333 0.6667 0.25 0.0 Fe = 1.00 3 0.6667 0.3333 0.0025 0.0 Fe = 1.00 4 0.2448 0.4152 0.1231 0.0 S = 1.00 5 0.3185 0.3456 0.0911 0.0 O = 1.00 6 0.1086 0.3114 0.1551 0.0 O = 1.00 7 0.2198 0.4942 0.0602 0.0 O = 1.00 8 0.3358 0.5162 0.1845 0.0 O = 1.00 9 0.1667 0.0707 0.0622 0.0 H(2)O = 1.00 10 0.4492 0.1164 0.2099 0.0 H(2)O = 1.00 11 0.572 0.1622 0.0712 0.0 H(2)O = 1.00 12 0.1851 0.0205 0.0924 0.0 H = 1.00 13 0.2264 0.1545 0.076 0.0 H = 1.00 14 0.3722 0.0384 0.2091 0.0 H = 1.00 15 0.5068 0.102 0.2363 0.0 H = 0.5 , H = 0.0 16 0.4342 0.1729 0.2362 0.0 H = 0.5 , H = 0.0 17 0.593 0.0987 0.0751 0.0 H = 1.00 18 0.5317 0.1528 0.1142 0.0 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.3333 0.6667 0.25 3 3 0.6667 0.3333 0.0025 4 4 0.2448 0.4152 0.1231 5 5 0.3185 0.3456 0.0911 6 6 0.1086 0.3114 0.1551 7 7 0.2198 0.4942 0.0602 8 8 0.3358 0.5162 0.1845 9 9 0.1667 0.0707 0.0622 10 10 0.4492 0.1164 0.2099 11 11 0.572 0.1622 0.0712 12 12 0.1851 0.0205 0.0924 13 13 0.2264 0.1545 0.076 14 14 0.3722 0.0384 0.2091 15 15 0.5068 0.102 0.2363 16 16 0.4342 0.1729 0.2362 17 17 0.593 0.0987 0.0751 18 18 0.5317 0.1528 0.1142 19 4 0.5848 0.8296 0.1231 20 4 0.1704 0.7552 0.1231 21 5 0.6544 0.9728 0.0911 22 5 0.0272 0.6815 0.0911 23 6 0.6886 0.7972 0.1551 24 6 0.2028 0.8914 0.1551 25 7 0.5058 0.7256 0.0602 26 7 0.2744 0.7802 0.0602 27 8 0.4838 0.8195 0.1845 28 8 0.1805 0.6642 0.1845 29 9 0.9293 0.096 0.0622 30 9 0.904 0.8333 0.0622 31 10 0.8837 0.3329 0.2099 32 10 0.6671 0.5508 0.2099 33 11 0.8378 0.4098 0.0712 34 11 0.5902 0.428 0.0712 35 12 0.9795 0.1646 0.0924 36 12 0.8354 0.8149 0.0924 37 13 0.8455 0.0719 0.076 38 13 0.9281 0.7736 0.076 39 14 0.9616 0.3338 0.2091 40 14 0.6662 0.6278 0.2091 41 15 0.898 0.4048 0.2363 42 15 0.5952 0.4932 0.2363 43 16 0.8271 0.2613 0.2362 44 16 0.7387 0.5658 0.2362 45 17 0.9013 0.4943 0.0751 46 17 0.5057 0.407 0.0751 47 18 0.8472 0.3789 0.1142 48 18 0.6211 0.4683 0.1142 49 1 0.0 0.0 0.5 50 2 0.6667 0.3333 0.75 51 3 0.3333 0.6667 0.5025 52 4 0.4152 0.2448 0.6231 53 5 0.3456 0.3185 0.5911 54 6 0.3114 0.1086 0.6551 55 7 0.4942 0.2198 0.5602 56 8 0.5162 0.3358 0.6845 57 9 0.0707 0.1667 0.5623 58 10 0.1164 0.4492 0.7099 59 11 0.1622 0.572 0.5712 60 12 0.0205 0.1851 0.5924 61 13 0.1545 0.2264 0.576 62 14 0.0384 0.3722 0.7091 63 15 0.102 0.5068 0.7363 64 16 0.1729 0.4342 0.7362 65 17 0.0987 0.593 0.5751 66 18 0.1528 0.5317 0.6142 67 4 0.8296 0.5848 0.6231 68 4 0.7552 0.1704 0.6231 69 5 0.9728 0.6544 0.5911 70 5 0.6815 0.0272 0.5911 71 6 0.7972 0.6886 0.6551 72 6 0.8914 0.2028 0.6551 73 7 0.7256 0.5058 0.5602 74 7 0.7802 0.2744 0.5602 75 8 0.8195 0.4838 0.6845 76 8 0.6642 0.1805 0.6845 77 9 0.096 0.9293 0.5623 78 9 0.8333 0.904 0.5623 79 10 0.3329 0.8837 0.7099 80 10 0.5508 0.6671 0.7099 81 11 0.4098 0.8378 0.5712 82 11 0.428 0.5902 0.5712 83 12 0.1646 0.9795 0.5924 84 12 0.8149 0.8354 0.5924 85 13 0.0719 0.8455 0.576 86 13 0.7736 0.9281 0.576 87 14 0.3338 0.9616 0.7091 88 14 0.6278 0.6662 0.7091 89 15 0.4048 0.898 0.7363 90 15 0.4932 0.5952 0.7363 91 16 0.2613 0.8271 0.7362 92 16 0.5658 0.7387 0.7362 93 17 0.4943 0.9013 0.5751 94 17 0.407 0.5057 0.5751 95 18 0.3789 0.8472 0.6142 96 18 0.4683 0.6211 0.6142 97 3 0.3333 0.6667 0.9975 98 4 0.7552 0.5848 0.8769 99 5 0.6815 0.6544 0.9089 100 6 0.8914 0.6886 0.8449 101 7 0.7802 0.5058 0.9398 102 8 0.6642 0.4838 0.8155 103 9 0.8333 0.9293 0.9377 104 10 0.5508 0.8837 0.7901 105 11 0.428 0.8378 0.9288 106 12 0.8149 0.9795 0.9076 107 13 0.7736 0.8455 0.924 108 14 0.6278 0.9616 0.7909 109 15 0.4932 0.898 0.7637 110 16 0.5658 0.8271 0.7638 111 17 0.407 0.9013 0.9249 112 18 0.4683 0.8472 0.8858 113 4 0.4152 0.1704 0.8769 114 4 0.8296 0.2448 0.8769 115 5 0.3456 0.0272 0.9089 116 5 0.9728 0.3185 0.9089 117 6 0.3114 0.2028 0.8449 118 6 0.7972 0.1086 0.8449 119 7 0.4942 0.2744 0.9398 120 7 0.7256 0.2198 0.9398 121 8 0.5162 0.1805 0.8155 122 8 0.8195 0.3358 0.8155 123 9 0.0707 0.904 0.9377 124 9 0.096 0.1667 0.9377 125 10 0.1163 0.6671 0.7901 126 10 0.3329 0.4492 0.7901 127 11 0.1622 0.5902 0.9288 128 11 0.4098 0.572 0.9288 129 12 0.0205 0.8354 0.9076 130 12 0.1646 0.1851 0.9076 131 13 0.1545 0.9281 0.924 132 13 0.0719 0.2264 0.924 133 14 0.0384 0.6662 0.7909 134 14 0.3338 0.3722 0.7909 135 15 0.102 0.5952 0.7637 136 15 0.4048 0.5068 0.7637 137 16 0.1729 0.7387 0.7638 138 16 0.2613 0.4342 0.7638 139 17 0.0987 0.5057 0.9249 140 17 0.4943 0.593 0.9249 141 18 0.1528 0.6211 0.8858 142 18 0.3789 0.5317 0.8858 143 3 0.6667 0.3333 0.4975 144 4 0.5848 0.7552 0.3769 145 5 0.6544 0.6815 0.4089 146 6 0.6886 0.8914 0.3449 147 7 0.5058 0.7802 0.4398 148 8 0.4838 0.6642 0.3155 149 9 0.9293 0.8333 0.4377 150 10 0.8837 0.5508 0.2901 151 11 0.8378 0.428 0.4288 152 12 0.9795 0.8149 0.4076 153 13 0.8455 0.7736 0.424 154 14 0.9616 0.6278 0.2909 155 15 0.898 0.4932 0.2637 156 16 0.8271 0.5658 0.2638 157 17 0.9013 0.407 0.4249 158 18 0.8472 0.4683 0.3858 159 4 0.1704 0.4152 0.3769 160 4 0.2448 0.8296 0.3769 161 5 0.0272 0.3456 0.4089 162 5 0.3185 0.9728 0.4089 163 6 0.2028 0.3114 0.3449 164 6 0.1086 0.7972 0.3449 165 7 0.2744 0.4942 0.4398 166 7 0.2198 0.7256 0.4398 167 8 0.1805 0.5162 0.3155 168 8 0.3358 0.8195 0.3155 169 9 0.904 0.0707 0.4377 170 9 0.1667 0.096 0.4377 171 10 0.6671 0.1163 0.2901 172 10 0.4492 0.3329 0.2901 173 11 0.5902 0.1622 0.4288 174 11 0.572 0.4098 0.4288 175 12 0.8354 0.0205 0.4076 176 12 0.1851 0.1646 0.4076 177 13 0.9281 0.1545 0.424 178 13 0.2264 0.0719 0.424 179 14 0.6662 0.0384 0.2909 180 14 0.3722 0.3338 0.2909 181 15 0.5952 0.102 0.2637 182 15 0.5068 0.4048 0.2637 183 16 0.7387 0.1729 0.2638 184 16 0.4342 0.2613 0.2638 185 17 0.5057 0.0987 0.4249 186 17 0.593 0.4943 0.4249 187 18 0.6211 0.1528 0.3858 188 18 0.5317 0.3789 0.3858 X-ray density (g/cm cub.) = 2.14 MU (1/cm) = 93.571 Mass attenuation coefficient (cm**2/g) = 43.811 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Al ,Fe 2.76 6 1.9085 9 1.9084 9 1.9085 9 1.9085 9 1.9084 9 1.9085 9 2 Fe 2.76 6 2.0008 8 2.0007 8 2.0006 8 2.0008 8 2.0007 8 2.0006 8 3 Fe 2.76 6 2.0038 11 2.0038 11 2.0038 11 1.9763 7 1.9763 7 1.9761 7 4 S 2.148 4 1.4623 5 1.4547 6 1.4872 7 1.4878 8 5 O 3.432 5 2.3966 6 2.4161 7 2.3896 8 2.6553 9 2.6614 11 6 O 3.432 8 2.3966 5 2.3814 7 2.425 8 3.3942 9 2.6994 9 2.7503 10 3.4028 6 3.3743 8 7 O 3.432 8 2.4161 5 2.3814 6 2.4231 8 2.8767 7 2.8767 7 2.9918 8 2.6834 11 2.8835 11 8 O 3.432 10 2.3896 5 2.425 6 2.4231 7 2.9918 7 2.8731 8 2.8731 8 2.7613 8 3.3743 6 2.8092 8 3.3616 10 9 H(2)O 3.6 8 2.6553 5 3.3942 6 2.6994 6 2.7449 9 2.7449 9 3.4422 5 2.6522 9 2.6523 9 10 H(2)O 3.6 6 2.6448 11 2.7503 6 3.4779 8 3.3616 8 2.7484 10 2.735 10 11 H(2)O 3.6 7 2.6448 10 2.6614 5 2.8126 11 2.8126 11 3.5132 5 2.8836 7 2.6833 7 12 H 1.8 1 0.8469 9 13 H 1.8 1 0.8507 9 14 H 1.8 1 0.8476 10 15 H ,H 1.8 1 0.8502 10 16 H ,H 1.8 1 0.844 10 17 H 1.8 1 0.8361 11 18 H 1.8 1 0.8356 11 X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 1 0 0 5.419 10.838 0.053 221.29 6 97.5 403.4 2 0 0 2 6.012 12.023 0.059 179.37 2 134.4 207.1 3 1 0 1 6.199 12.398 0.06 168.56 12 120.5 938.4 4 1 0 2 8.107 16.214 0.079 97.63 12 48.1 86.5 5 1 1 0 9.414 18.828 0.091 71.83 6 155.6 333.2 6 1 0 3 10.562 21.123 0.102 56.62 12 22.3 10.8 7 2 0 0 10.887 21.774 0.106 53.17 6 121.2 149.7 8 1 1 -2 11.199 22.399 0.109 50.12 6 67.6 43.9 9 1 1 2 11.199 22.399 0.109 50.12 6 177.1 301.2 10 2 0 1 11.303 22.606 0.11 49.17 12 58.3 64.0 11 0 0 4 12.091 24.181 0.117 42.71 2 96.7 25.5 12 2 0 2 12.472 24.944 0.121 40.01 12 10.3 1.6 13 1 0 4 13.283 26.566 0.128 35.03 12 42.1 23.8 14 2 0 3 14.221 28.442 0.137 30.31 12 155.9 282.4 15 2 1 0 14.469 28.937 0.14 29.21 12 61.8 42.8 16 2 1 -1 14.79 29.58 0.143 27.87 12 122.6 160.6 17 2 1 1 14.79 29.58 0.143 27.87 12 7.2 0.6 18 1 1 -4 15.412 30.824 0.149 25.52 6 129.4 81.9 19 1 1 4 15.412 30.824 0.149 25.52 6 290.6 413.1 20 2 1 -2 15.719 31.437 0.151 24.46 12 14.1 1.9 21 2 1 2 15.719 31.437 0.151 24.46 12 47.6 21.3 22 1 0 5 16.161 32.322 0.156 23.04 12 57.5 29.2 23 2 0 4 16.382 32.764 0.158 22.37 12 39.4 13.3 24 3 0 0 16.458 32.915 0.158 22.15 6 48.8 10.1 25 3 0 1 16.744 33.489 0.161 21.33 12 121.9 121.4 26 2 1 -3 17.166 34.331 0.165 20.21 12 156.0 188.6 27 2 1 3 17.166 34.331 0.165 20.21 12 28.9 6.5 28 3 0 2 17.58 35.161 0.169 19.18 12 54.7 22.0 29 0 0 6 18.312 36.624 0.176 17.54 2 89.9 9.1 30 2 0 5 18.835 37.669 0.18 16.49 12 141.8 127.2 31 3 0 3 18.902 37.803 0.181 16.36 12 213.6 286.2 32 2 1 -4 19.028 38.057 0.182 16.12 12 101.2 63.3 33 2 1 4 19.028 38.057 0.182 16.12 12 86.5 46.2 34 2 2 0 19.095 38.19 0.183 16.0 6 44.5 6.1 35 1 0 6 19.152 38.304 0.183 15.89 12 1.2 0.0 36 3 1 0 19.907 39.813 0.19 14.59 12 31.8 5.7 37 2 2 -2 20.089 40.179 0.192 14.29 6 62.6 10.7 38 2 2 2 20.089 40.179 0.192 14.29 6 3.5 0.0 39 3 1 -1 20.151 40.302 0.193 14.2 12 35.6 6.9 40 3 1 1 20.151 40.302 0.193 14.2 12 16.1 1.4 41 3 0 4 20.63 41.259 0.197 13.47 12 165.2 141.0 42 1 1 -6 20.745 41.491 0.198 13.3 6 124.7 39.6 43 1 1 6 20.745 41.491 0.198 13.3 6 34.5 3.0 44 3 1 -2 20.869 41.738 0.199 13.13 12 31.1 4.9 45 3 1 2 20.869 41.738 0.199 13.13 12 52.4 13.8 46 2 1 -5 21.217 42.435 0.202 12.65 12 46.8 10.6 47 2 1 5 21.217 42.435 0.202 12.65 12 10.5 0.5 48 2 0 6 21.505 43.011 0.205 12.27 12 31.1 4.5 49 3 1 -3 22.023 44.046 0.21 11.63 12 84.2 31.6 50 3 1 3 22.023 44.046 0.21 11.63 12 65.8 19.3 51 4 0 0 22.194 44.387 0.211 11.43 6 82.8 15.0 52 1 0 7 22.242 44.484 0.212 11.38 12 24.8 2.7 53 4 0 1 22.417 44.835 0.213 11.18 12 42.0 7.6 54 3 0 5 22.691 45.382 0.216 10.88 12 72.1 21.7 55 2 2 -4 22.858 45.715 0.217 10.7 6 214.0 93.9 56 2 2 4 22.858 45.715 0.217 10.7 6 19.8 0.8 57 4 0 2 23.078 46.157 0.219 10.47 12 24.2 2.4 58 3 1 -4 23.563 47.126 0.223 9.99 12 35.6 4.8 59 3 1 4 23.563 47.126 0.223 9.99 12 34.2 4.5 60 2 1 -6 23.667 47.334 0.224 9.89 12 27.6 2.9 61 2 1 6 23.667 47.334 0.224 9.89 12 42.1 6.7 62 4 0 3 24.149 48.297 0.229 9.45 12 11.0 0.4 63 3 2 0 24.307 48.615 0.23 9.31 12 56.8 11.5 64 2 0 7 24.353 48.705 0.231 9.27 12 14.0 0.7 65 3 2 -1 24.516 49.032 0.232 9.13 12 30.8 3.3 66 3 2 1 24.516 49.032 0.232 9.13 12 57.8 11.7 67 0 0 8 24.766 49.533 0.234 8.92 2 11.6 0.1 68 3 0 6 25.028 50.055 0.236 8.71 12 44.6 6.6 69 3 2 -2 25.135 50.269 0.237 8.62 12 45.2 6.7 70 3 2 2 25.135 50.269 0.237 8.62 12 8.2 0.2 71 1 0 8 25.431 50.863 0.24 8.4 12 26.8 2.3 72 3 1 -5 25.437 50.874 0.24 8.39 12 96.6 30.0 73 3 1 5 25.437 50.874 0.24 8.39 12 38.7 4.8 74 4 0 4 25.59 51.18 0.241 8.28 12 29.4 2.7 75 4 1 0 25.643 51.285 0.242 8.24 12 99.8 31.5 76 4 1 -1 25.843 51.687 0.244 8.09 12 58.8 10.7 77 4 1 1 25.843 51.687 0.244 8.09 12 13.7 0.6 78 3 2 -3 26.142 52.283 0.246 7.89 12 36.9 4.1 79 3 2 3 26.142 52.283 0.246 7.89 12 2.7 0.0 80 2 1 -7 26.334 52.669 0.248 7.76 12 67.1 13.4 81 2 1 7 26.334 52.669 0.248 7.76 12 10.0 0.3 82 4 1 -2 26.439 52.878 0.249 7.69 12 39.6 4.6 83 4 1 2 26.439 52.878 0.249 7.69 12 27.9 2.3 84 1 1 -8 26.726 53.451 0.251 7.5 6 92.5 12.3 85 1 1 8 26.726 53.451 0.251 7.5 6 15.3 0.3 86 2 2 -6 26.973 53.947 0.254 7.34 6 182.5 46.9 87 2 2 6 26.973 53.947 0.254 7.34 6 100.2 14.1 88 2 0 8 27.357 54.713 0.257 7.11 12 78.8 16.9 89 4 0 5 27.362 54.724 0.257 7.11 12 49.3 6.6 90 4 1 -3 27.412 54.824 0.257 7.08 12 4.1 0.0 91 4 1 3 27.412 54.824 0.257 7.08 12 129.3 45.4 92 3 2 -4 27.507 55.014 0.258 7.02 12 20.9 1.2 93 3 2 4 27.507 55.014 0.258 7.02 12 38.4 4.0 94 3 0 7 27.599 55.197 0.259 6.97 12 43.6 5.1 95 3 1 -6 27.6 55.201 0.259 6.97 12 26.5 1.9 96 3 1 6 27.6 55.201 0.259 6.97 12 57.0 8.7 97 5 0 0 28.176 56.351 0.264 6.65 6 21.9 0.6 98 5 0 1 28.364 56.728 0.266 6.55 12 3.8 0.0 99 1 0 9 28.728 57.456 0.269 6.36 12 61.5 9.2 100 4 1 -4 28.736 57.473 0.269 6.36 12 189.7 87.8 101 4 1 4 28.736 57.473 0.269 6.36 12 116.6 33.1 102 5 0 2 28.924 57.848 0.27 6.27 12 32.8 2.6 103 2 1 -8 29.194 58.388 0.273 6.14 12 50.7 6.0 104 2 1 8 29.194 58.388 0.273 6.14 12 15.0 0.5 105 3 2 -5 29.199 58.398 0.273 6.14 12 13.7 0.4 106 3 2 5 29.199 58.398 0.273 6.14 12 14.3 0.5 107 3 3 0 29.386 58.773 0.274 6.05 6 206.7 49.5 108 4 0 6 29.428 58.856 0.275 6.03 12 14.7 0.5 109 5 0 3 29.843 59.686 0.278 5.84 12 11.1 0.3 110 4 2 0 29.98 59.961 0.279 5.78 12 18.2 0.7 111 3 1 -7 30.02 60.039 0.28 5.77 12 40.5 3.6 112 3 1 7 30.02 60.039 0.28 5.77 12 68.0 10.2 113 3 3 -2 30.116 60.232 0.28 5.72 6 164.1 29.5 114 3 3 2 30.116 60.232 0.28 5.72 6 134.8 19.9 115 4 2 -1 30.161 60.323 0.281 5.7 12 30.2 2.0 116 4 2 1 30.161 60.323 0.281 5.7 12 66.9 9.8 117 3 0 8 30.379 60.759 0.283 5.61 12 145.7 45.7 118 4 1 -5 30.384 60.768 0.283 5.61 12 56.9 7.0 119 4 1 5 30.384 60.768 0.283 5.61 12 131.7 37.3 120 2 0 9 30.512 61.024 0.284 5.56 12 44.6 4.2 121 4 2 -2 30.701 61.402 0.285 5.48 12 36.8 2.8 122 4 2 2 30.701 61.402 0.285 5.48 12 28.2 1.7 123 5 0 4 31.101 62.202 0.289 5.33 12 98.7 19.9 124 3 2 -6 31.187 62.375 0.289 5.3 12 97.0 19.1 125 3 2 6 31.187 62.375 0.289 5.3 12 35.0 2.5 126 0 0 10 31.577 63.155 0.293 5.15 2 49.7 0.8 127 4 2 -3 31.588 63.177 0.293 5.15 12 21.0 0.9 128 4 2 3 31.588 63.177 0.293 5.15 12 46.5 4.3 129 5 1 0 31.721 63.443 0.294 5.1 12 67.5 8.9 130 4 0 7 31.759 63.519 0.294 5.09 12 88.0 15.1 131 5 1 -1 31.897 63.794 0.295 5.04 12 34.5 2.3 132 5 1 1 31.897 63.794 0.295 5.04 12 17.6 0.6 133 2 2 -8 32.108 64.216 0.297 4.97 6 161.3 24.8 134 2 2 8 32.108 64.216 0.297 4.97 6 298.8 85.0 135 1 0 10 32.147 64.294 0.297 4.96 12 35.2 2.4 136 2 1 -9 32.237 64.473 0.298 4.93 12 86.7 14.2 137 2 1 9 32.237 64.473 0.298 4.93 12 53.0 5.3 138 3 3 -4 32.244 64.489 0.298 4.92 6 105.0 10.4 139 3 3 4 32.244 64.489 0.298 4.92 6 0.9 0.0 140 4 1 -6 32.329 64.658 0.299 4.9 12 76.5 11.0 141 4 1 6 32.329 64.658 0.299 4.9 12 100.4 18.9 142 5 1 -2 32.42 64.84 0.3 4.87 12 49.7 4.6 143 5 1 2 32.42 64.84 0.3 4.87 12 77.8 11.3 144 3 1 -8 32.673 65.345 0.302 4.79 12 73.0 9.8 145 3 1 8 32.673 65.345 0.302 4.79 12 50.4 4.7 146 5 0 5 32.677 65.355 0.302 4.78 12 7.6 0.1 147 4 2 -4 32.808 65.616 0.303 4.74 12 62.5 7.1 148 4 2 4 32.808 65.616 0.303 4.74 12 9.8 0.2 149 1 1 -10 33.271 66.542 0.307 4.6 6 30.1 0.8 150 1 1 10 33.271 66.542 0.307 4.6 6 11.4 0.1 151 5 1 -3 33.282 66.564 0.307 4.6 12 73.1 9.4 152 5 1 3 33.282 66.564 0.307 4.6 12 43.4 3.3 153 3 0 9 33.359 66.718 0.307 4.58 12 9.0 0.1 154 3 2 -7 33.448 66.896 0.308 4.55 12 68.4 8.2 155 3 2 7 33.448 66.896 0.308 4.55 12 101.1 17.8 156 2 0 10 33.826 67.651 0.311 4.45 12 26.0 1.2 157 4 0 8 34.338 68.676 0.315 4.31 12 18.7 0.6 158 4 2 -5 34.343 68.685 0.315 4.31 12 30.0 1.5 159 4 2 5 34.343 68.685 0.315 4.31 12 8.6 0.1 160 5 1 -4 34.47 68.94 0.316 4.28 12 10.7 0.2 161 5 1 4 34.47 68.94 0.316 4.28 12 42.7 3.0 162 6 0 0 34.514 69.028 0.317 4.26 6 145.3 17.2 163 4 1 -7 34.55 69.101 0.317 4.26 12 114.1 21.2 164 4 1 7 34.55 69.101 0.317 4.26 12 4.8 0.0 165 5 0 6 34.552 69.104 0.317 4.25 12 21.8 0.8 166 6 0 1 34.682 69.364 0.318 4.22 12 22.9 0.8 167 4 3 0 35.059 70.119 0.321 4.13 12 20.4 0.7 168 6 0 2 35.184 70.368 0.322 4.1 12 13.2 0.3 169 4 3 -1 35.226 70.452 0.322 4.09 12 28.4 1.3 170 4 3 1 35.226 70.452 0.322 4.09 12 9.1 0.1 171 2 1 -10 35.465 70.929 0.324 4.04 12 2.1 0.0 172 2 1 10 35.465 70.929 0.324 4.04 12 29.6 1.4 173 3 1 -9 35.55 71.1 0.325 4.02 12 3.6 0.0 174 3 1 9 35.55 71.1 0.325 4.02 12 52.4 4.2 175 3 3 -6 35.638 71.276 0.326 4.0 6 97.2 7.2 176 3 3 6 35.638 71.276 0.326 4.0 6 7.2 0.0 177 1 0 11 35.711 71.423 0.326 3.98 12 16.9 0.4 178 4 3 -2 35.725 71.45 0.326 3.98 12 40.2 2.5 179 4 3 2 35.725 71.45 0.326 3.98 12 44.0 3.0 180 3 2 -8 35.966 71.933 0.328 3.93 12 74.6 8.4 181 3 2 8 35.966 71.933 0.328 3.93 12 75.0 8.5 182 5 1 -5 35.971 71.942 0.328 3.93 12 39.9 2.4 183 5 1 5 35.971 71.942 0.328 3.93 12 5.9 0.1 184 6 0 3 36.014 72.028 0.329 3.92 12 18.7 0.5 185 5 2 0 36.139 72.278 0.33 3.89 12 131.1 25.6 186 4 2 -6 36.176 72.352 0.33 3.88 12 37.0 2.0 187 4 2 6 36.176 72.352 0.33 3.88 12 15.0 0.3 188 5 2 -1 36.304 72.607 0.331 3.86 12 61.4 5.6 189 5 2 1 36.304 72.607 0.331 3.86 12 50.3 3.7 190 3 0 10 36.539 73.078 0.333 3.81 12 103.6 15.7 191 4 3 -3 36.55 73.099 0.333 3.81 12 41.6 2.5 192 4 3 3 36.55 73.099 0.333 3.81 12 39.3 2.3 193 5 0 7 36.709 73.418 0.334 3.78 12 17.1 0.4 194 5 2 -2 36.796 73.593 0.335 3.76 12 129.7 24.2 195 5 2 2 36.796 73.593 0.335 3.76 12 23.8 0.8 196 4 1 -8 37.035 74.07 0.337 3.71 12 157.3 35.2 197 4 1 8 37.035 74.07 0.337 3.71 12 149.5 31.8 198 4 0 9 37.156 74.311 0.338 3.69 12 2.5 0.0 199 6 0 4 37.163 74.326 0.338 3.69 12 121.1 20.7 200 2 0 11 37.314 74.629 0.339 3.66 12 42.5 2.5 201 5 2 -3 37.612 75.224 0.341 3.61 12 11.4 0.2 202 5 2 3 37.612 75.224 0.341 3.61 12 6.7 0.1 203 4 3 -4 37.692 75.385 0.342 3.6 12 32.7 1.5 204 4 3 4 37.692 75.385 0.342 3.6 12 15.5 0.3 205 5 1 -6 37.771 75.543 0.342 3.58 12 60.9 5.1 206 5 1 6 37.771 75.543 0.342 3.58 12 67.7 6.3 207 2 2 -10 38.129 76.258 0.345 3.52 6 14.5 0.1 208 2 2 10 38.129 76.258 0.345 3.52 6 29.9 0.6 209 6 1 0 38.261 76.523 0.346 3.5 12 42.0 2.4 210 4 2 -7 38.296 76.593 0.346 3.5 12 87.3 10.2 211 4 2 7 38.296 76.593 0.346 3.5 12 20.7 0.6 212 6 1 -1 38.423 76.846 0.347 3.48 12 22.0 0.6 213 6 1 1 38.423 76.846 0.347 3.48 12 91.6 11.2 214 6 0 5 38.622 77.244 0.349 3.45 12 10.5 0.1 215 3 1 -10 38.654 77.308 0.349 3.44 12 35.8 1.7 216 3 1 10 38.654 77.308 0.349 3.44 12 19.4 0.5 217 3 2 -9 38.736 77.473 0.35 3.43 12 63.1 5.2 218 3 2 9 38.736 77.473 0.35 3.43 12 54.3 3.9 219 5 2 -4 38.744 77.487 0.35 3.43 12 114.8 17.3 220 5 2 4 38.744 77.487 0.35 3.43 12 118.9 18.6 221 2 1 -11 38.893 77.786 0.351 3.41 12 39.9 2.1 222 2 1 11 38.893 77.786 0.351 3.41 12 43.3 2.4 223 6 1 -2 38.906 77.812 0.351 3.4 12 56.4 4.1 224 6 1 2 38.906 77.812 0.351 3.4 12 61.6 4.9 225 0 0 12 38.931 77.861 0.351 3.4 2 59.9 0.8 226 5 0 8 39.14 78.281 0.353 3.37 12 45.3 2.7 227 4 3 -5 39.145 78.289 0.353 3.37 12 5.2 0.0 228 4 3 5 39.145 78.289 0.353 3.37 12 86.8 9.7 229 1 0 12 39.452 78.904 0.355 3.33 12 8.6 0.1 230 6 1 -3 39.707 79.415 0.357 3.29 12 10.7 0.1 231 6 1 3 39.707 79.415 0.357 3.29 12 77.8 7.6 232 4 1 -9 39.779 79.559 0.358 3.28 12 2.0 0.0 233 4 1 9 39.779 79.559 0.358 3.28 12 95.5 11.5 234 5 1 -7 39.863 79.725 0.358 3.27 12 0.5 0.0 235 5 1 7 39.863 79.725 0.358 3.27 12 38.0 1.8 236 3 0 11 39.935 79.869 0.359 3.26 12 12.2 0.2 237 3 3 -8 40.18 80.361 0.361 3.23 6 185.3 21.3 238 3 3 8 40.18 80.361 0.361 3.23 6 65.6 2.7 239 5 2 -5 40.185 80.369 0.361 3.23 12 7.6 0.1 240 5 2 5 40.185 80.369 0.361 3.23 12 26.3 0.9 241 4 0 10 40.216 80.432 0.361 3.23 12 12.3 0.2 242 6 0 6 40.383 80.765 0.362 3.21 12 70.1 6.0 243 1 1 -12 40.49 80.98 0.363 3.2 6 59.5 2.2 244 1 1 12 40.49 80.98 0.363 3.2 6 165.0 16.7 245 4 2 -8 40.698 81.396 0.365 3.17 12 29.1 1.0 246 4 2 8 40.698 81.396 0.365 3.17 12 13.0 0.2 247 6 1 -4 40.822 81.645 0.365 3.16 12 1.7 0.0 248 6 1 4 40.822 81.645 0.365 3.16 12 23.6 0.7 249 4 4 0 40.864 81.728 0.366 3.15 6 132.6 10.6 250 4 3 -6 40.9 81.799 0.366 3.15 12 2.7 0.0 251 4 3 6 40.9 81.799 0.366 3.15 12 8.2 0.1 252 2 0 12 41.007 82.014 0.367 3.14 12 2.9 0.0 253 5 3 0 41.38 82.759 0.37 3.1 12 12.5 0.2 254 7 0 0 41.38 82.759 0.37 3.1 6 14.2 0.1 255 4 4 -2 41.498 82.996 0.37 3.09 6 2.1 0.0 256 4 4 2 41.498 82.996 0.37 3.09 6 202.2 24.2 257 5 3 -1 41.538 83.076 0.371 3.08 12 20.7 0.5 258 5 3 1 41.538 83.076 0.371 3.08 12 42.2 2.1 259 7 0 1 41.538 83.076 0.371 3.08 12 73.4 6.4 260 3 2 -10 41.764 83.529 0.372 3.06 12 47.4 2.6 261 3 2 10 41.764 83.529 0.372 3.06 12 39.9 1.9 262 5 0 9 41.846 83.691 0.373 3.05 12 38.4 1.7 263 5 2 -6 41.93 83.859 0.374 3.04 12 26.9 0.8 264 5 2 6 41.93 83.859 0.374 3.04 12 73.9 6.4 265 3 1 -11 41.999 83.999 0.374 3.04 12 45.4 2.4 266 3 1 11 41.999 83.999 0.374 3.04 12 69.8 5.7 267 5 3 -2 42.012 84.024 0.374 3.04 12 12.5 0.2 268 5 3 2 42.012 84.024 0.374 3.04 12 16.2 0.3 269 7 0 2 42.012 84.024 0.374 3.04 12 10.5 0.1 270 5 1 -8 42.243 84.485 0.376 3.02 12 35.0 1.4 271 5 1 8 42.243 84.485 0.376 3.02 12 16.8 0.3 272 6 1 -5 42.247 84.494 0.376 3.02 12 92.6 9.9 273 6 1 5 42.247 84.494 0.376 3.02 12 7.9 0.1 274 6 0 7 42.442 84.883 0.377 3.0 12 2.0 0.0 275 2 1 -12 42.55 85.099 0.378 2.99 12 83.6 8.0 276 2 1 12 42.55 85.099 0.378 2.99 12 97.5 10.9 277 4 1 -10 42.791 85.582 0.38 2.97 12 122.9 17.2 278 4 1 10 42.791 85.582 0.38 2.97 12 25.1 0.7 279 5 3 -3 42.801 85.602 0.38 2.97 12 97.2 10.7 280 5 3 3 42.801 85.602 0.38 2.97 12 41.0 1.9 281 7 0 3 42.801 85.602 0.38 2.97 12 9.6 0.1 282 6 2 0 42.92 85.84 0.381 2.96 12 15.4 0.3 283 4 3 -7 42.954 85.909 0.381 2.96 12 17.9 0.4 284 4 3 7 42.954 85.909 0.381 2.96 12 72.6 6.0 285 6 2 -1 43.078 86.155 0.382 2.95 12 14.8 0.2 286 6 2 1 43.078 86.155 0.382 2.95 12 97.2 10.7 287 4 2 -9 43.384 86.768 0.384 2.93 12 10.0 0.1 288 4 2 9 43.384 86.768 0.384 2.93 12 72.4 5.9 289 4 4 -4 43.391 86.782 0.384 2.93 6 116.6 7.6 290 4 4 4 43.391 86.782 0.384 2.93 6 212.9 25.4 291 1 0 13 43.414 86.828 0.384 2.92 12 9.7 0.1 292 4 0 11 43.537 87.074 0.385 2.91 12 47.0 2.5 293 6 2 -2 43.55 87.1 0.385 2.91 12 14.1 0.2 294 6 2 2 43.55 87.1 0.385 2.91 12 31.6 1.1 295 3 0 12 43.574 87.148 0.385 2.91 12 152.0 25.8 296 5 3 -4 43.903 87.805 0.388 2.89 12 11.0 0.1 297 5 3 4 43.903 87.805 0.388 2.89 12 34.7 1.3 298 7 0 4 43.903 87.805 0.388 2.89 12 51.8 3.0 299 5 2 -7 43.978 87.955 0.388 2.89 12 17.9 0.4 300 5 2 7 43.978 87.955 0.388 2.89 12 40.6 1.8 301 6 1 -6 43.979 87.958 0.388 2.89 12 31.4 1.1 302 6 1 6 43.979 87.958 0.388 2.89 12 23.1 0.6 303 6 2 -3 44.336 88.672 0.391 2.86 12 0.7 0.0 304 6 2 3 44.336 88.672 0.391 2.86 12 70.3 5.4 305 6 0 8 44.802 89.603 0.394 2.84 12 52.3 3.0 306 5 0 10 44.837 89.674 0.394 2.84 12 14.6 0.2 307 5 1 -9 44.918 89.835 0.395 2.83 12 27.8 0.8 308 5 1 9 44.918 89.835 0.395 2.83 12 24.9 0.7 309 2 0 13 44.947 89.895 0.395 2.83 12 29.0 0.9 X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (angs.): No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si) ( degree ) (angstrem) *100 *100 1 1 0 0 5.419 10.838 9.47172 403.4 43.0 43.0 5.6 2 0 0 2 6.012 12.023 8.54065 207.1 22.1 22.1 5.6 3 1 0 1 6.199 12.398 8.28345 938.4 100.0 100.0 5.6 4 1 0 2 8.107 16.214 6.34285 86.5 9.2 9.2 5.6 5 1 1 0 9.414 18.828 5.4685 333.2 35.5 35.4 5.6 6 1 0 3 10.562 21.123 4.87992 10.8 1.2 1.1 5.6 7 2 0 0 10.887 21.774 4.73586 149.7 16.0 15.9 5.6 8 1 1 2 11.199 22.399 4.60535 345.0 36.8 36.5 5.6 9 2 0 1 11.303 22.606 4.5637 64.0 6.8 6.8 5.6 10 0 0 4 12.091 24.181 4.27033 25.5 2.7 2.7 5.6 11 1 0 4 13.283 26.566 3.89296 23.8 2.5 2.5 5.6 12 2 0 3 14.221 28.442 3.641 282.4 30.1 29.8 5.6 13 2 1 0 14.469 28.937 3.57997 42.8 4.6 4.5 5.6 14 2 1 1 14.79 29.58 3.50385 161.2 17.2 17.0 5.6 15 1 1 4 15.412 30.824 3.3657 495.0 52.7 52.1 5.6 16 2 1 2 15.719 31.437 3.30165 23.1 2.5 2.4 5.6 17 1 0 5 16.161 32.322 3.21362 29.2 3.1 3.1 5.6 18 2 0 4 16.382 32.764 3.17143 13.3 1.4 1.4 5.6 19 3 0 0 16.458 32.915 3.15724 10.1 1.1 1.1 5.6 20 3 0 1 16.744 33.489 3.10465 121.4 12.9 12.7 5.7 21 2 1 3 17.166 34.331 3.03069 195.0 20.8 20.5 5.7 22 3 0 2 17.58 35.161 2.96137 22.0 2.3 2.3 5.7 23 2 0 5 18.835 37.669 2.77062 127.2 13.6 13.3 5.7 24 3 0 3 18.902 37.803 2.76115 286.2 30.5 29.9 5.7 25 2 1 4 19.028 38.057 2.74345 109.5 11.7 11.4 5.7 26 2 2 2 20.089 40.179 2.60406 10.8 1.1 1.1 5.7 27 3 0 4 20.63 41.259 2.53872 141.0 15.0 14.7 5.7 28 1 1 6 20.745 41.491 2.52519 42.7 4.5 4.4 5.7 29 3 1 2 20.869 41.738 2.51089 18.7 2.0 1.9 5.7 30 2 1 5 21.217 42.435 2.47151 11.1 1.2 1.2 5.7 31 3 1 3 22.023 44.046 2.38534 50.9 5.4 5.3 5.7 32 4 0 0 22.194 44.387 2.36793 15.0 1.6 1.6 5.7 33 3 0 5 22.691 45.382 2.31868 21.7 2.3 2.2 5.7 34 2 2 4 22.858 45.715 2.30268 94.7 10.1 9.8 5.7 35 2 1 6 23.667 47.334 2.22822 9.6 1.0 1.0 5.7 36 3 2 0 24.307 48.615 2.17296 11.5 1.2 1.2 5.7 37 3 2 1 24.516 49.032 2.15559 15.0 1.6 1.5 5.7 38 3 1 5 25.437 50.874 2.08248 37.1 4.0 3.8 5.8 39 4 1 0 25.643 51.285 2.0669 31.5 3.4 3.2 5.8 40 4 1 1 25.843 51.687 2.05193 11.3 1.2 1.2 5.8 41 2 1 7 26.334 52.669 2.01633 13.7 1.5 1.4 5.8 42 1 1 8 26.726 53.451 1.98893 12.6 1.3 1.3 5.8 43 2 2 6 26.973 53.947 1.97202 61.0 6.5 6.3 5.8 44 2 0 8 27.357 54.713 1.94648 23.5 2.5 2.4 5.8 45 4 1 3 27.412 54.824 1.94285 45.4 4.8 4.7 5.8 46 3 1 6 27.6 55.201 1.93062 15.6 1.7 1.6 5.8 47 4 1 4 28.736 57.473 1.86043 130.1 13.9 13.3 5.8 48 3 3 0 29.386 58.773 1.82283 49.5 5.3 5.0 5.8 49 3 1 7 30.02 60.039 1.78787 13.8 1.5 1.4 5.8 50 3 3 2 30.116 60.232 1.78268 49.5 5.3 5.0 5.8 51 4 2 1 30.161 60.323 1.78024 11.8 1.3 1.2 5.8 52 3 0 8 30.379 60.759 1.76868 89.9 9.6 9.1 5.8 53 5 0 4 31.101 62.202 1.73161 19.9 2.1 2.0 5.8 54 3 2 6 31.187 62.375 1.7273 21.6 2.3 2.2 5.8 55 4 0 7 31.759 63.519 1.69935 15.1 1.6 1.5 5.9 56 2 2 8 32.108 64.216 1.68285 109.8 11.7 11.1 5.9 57 2 1 9 32.237 64.473 1.67685 29.9 3.2 3.0 5.9 58 4 1 6 32.329 64.658 1.67257 29.9 3.2 3.0 5.9 59 5 1 2 32.42 64.84 1.6684 15.9 1.7 1.6 5.9 60 3 1 8 32.673 65.345 1.6569 14.5 1.5 1.5 5.9 61 5 1 3 33.282 66.564 1.62997 12.7 1.4 1.3 5.9 62 3 2 7 33.448 66.896 1.6228 26.0 2.8 2.6 5.9 63 6 0 0 34.514 69.028 1.57862 17.2 1.8 1.7 5.9 64 4 1 7 34.55 69.101 1.57716 22.0 2.3 2.2 5.9 65 3 2 8 35.966 71.933 1.52298 19.3 2.1 1.9 5.9 66 5 2 0 36.139 72.278 1.51669 25.6 2.7 2.6 5.9 67 3 0 10 36.539 73.078 1.50235 20.4 2.2 2.0 6.0 68 5 2 2 36.796 73.593 1.49332 25.0 2.7 2.5 6.0 69 4 1 8 37.035 74.07 1.48506 67.0 7.1 6.7 6.0 70 6 0 4 37.163 74.326 1.48069 20.7 2.2 2.1 6.0 71 5 1 6 37.771 75.543 1.46031 11.4 1.2 1.1 6.0 72 4 2 7 38.296 76.593 1.44331 10.8 1.2 1.1 6.0 73 6 1 1 38.423 76.846 1.43929 11.2 1.2 1.1 6.0 74 5 2 4 38.744 77.487 1.42922 45.0 4.8 4.4 6.0 75 6 1 2 38.906 77.812 1.4242 13.6 1.5 1.3 6.0 76 4 3 5 39.145 78.289 1.4169 12.4 1.3 1.2 6.0 77 4 1 9 39.779 79.559 1.39796 11.5 1.2 1.1 6.0 78 3 3 8 40.18 80.361 1.38634 24.9 2.6 2.4 6.0 79 1 1 12 40.49 80.98 1.37754 18.8 2.0 1.8 6.1 80 4 4 0 40.864 81.728 1.36713 10.6 1.1 1.0 6.1 81 4 4 2 41.498 82.996 1.34994 24.2 2.6 2.4 6.1 82 6 1 5 42.247 84.494 1.3304 11.7 1.2 1.1 6.1 83 2 1 12 42.55 85.099 1.32272 18.9 2.0 1.8 6.1 84 4 1 10 42.791 85.582 1.31669 30.7 3.3 3.0 6.1 85 6 2 1 43.078 86.155 1.30963 10.7 1.1 1.0 6.1 86 4 4 4 43.391 86.782 1.30203 39.0 4.2 3.8 6.1 87 3 0 12 43.574 87.148 1.29765 25.8 2.7 2.5 6.2 Reference: Chichagov A.V. et al. Information-Calculating System on Crystal Structure Data of Minerals (MINCRYST) - Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian) |