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 *** *********************** ALACRANITE 1, f-realgar As(4)S(4) Monoclinic C 2/c Z = 4 R =0.066 NR =795 17 .9 .1902 Ref.Str.: P.C. Burns, J.B. Percival (2001) * Canad. Mineral., 39, 809-818 Reserv: There are U(ij) in the article. D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.943 alpha = 90.0 b = 9.366 beta = 102.01 c = 8.908 gamma = 90.0 Unit cell volume (cub. angs.) = 811.42 Molar volume ( cub.cm/mol.) = 122.19 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0001 0.2058 0.0562 0.0 As = 1.00 2 0.8404 0.4024 0.1278 0.0 As = 1.00 3 0.0 0.056 0.25 0.0 S = 1.00 4 0.2023 0.3044 0.1606 0.0 S = 1.00 5 0.0 0.5527 0.25 0.0 S = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0001 0.2058 0.0562 2 2 0.8404 0.4024 0.1278 3 3 0.0 0.056 0.25 4 4 0.2023 0.3044 0.1606 5 5 0.0 0.5527 0.25 6 1 0.0 0.7942 0.9438 7 2 0.1596 0.5976 0.8722 8 3 0.0 0.944 0.75 9 4 0.7977 0.6956 0.8394 10 5 0.0 0.4473 0.75 11 1 0.0 0.7942 0.5562 12 2 0.8404 0.5976 0.6278 13 4 0.2023 0.6956 0.6606 14 1 0.0 0.2058 0.4438 15 2 0.1596 0.4024 0.3722 16 4 0.7977 0.3044 0.3394 17 1 0.5001 0.2942 0.5562 18 2 0.3404 0.0976 0.6278 19 3 0.5 0.444 0.75 20 4 0.7023 0.1956 0.6606 21 5 0.5 0.9473 0.75 22 1 0.5 0.7058 0.4438 23 2 0.6596 0.9024 0.3722 24 3 0.5 0.556 0.25 25 4 0.2977 0.8044 0.3394 26 5 0.5 0.0527 0.25 27 1 0.5 0.7058 0.0562 28 2 0.3404 0.9024 0.1278 29 4 0.7023 0.8044 0.1606 30 1 0.5 0.2942 0.9438 31 2 0.6596 0.0976 0.8722 32 4 0.2977 0.1956 0.8394 X-ray density (g/cm cub.) = 3.5 MU (1/cm) = 298.033 Mass attenuation coefficient (cm**2/g) = 85.108 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 As 3.012 2 2.2248 3 2.232 4 2 As 3.012 2 2.2285 5 2.2156 4 3 S 4.368 4 3.2801 4 3.2801 4 3.7374 4 3.7374 4 4 S 4.368 6 3.2801 3 3.2795 5 4.0193 5 3.7374 3 3.738 5 3.3547 4 5 S 4.368 6 3.2795 4 4.0193 4 4.0193 4 3.2795 4 3.738 4 3.738 4 X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 1 1 0 6.556 13.113 0.074 150.45 4 53.0 256.5 2 1 1 -1 7.697 15.394 0.087 108.54 4 186.4 2291.0 3 1 1 1 8.868 17.736 0.1 81.22 4 135.7 908.5 4 2 0 0 9.114 18.229 0.103 76.78 2 156.1 568.6 5 0 2 0 9.467 18.935 0.107 71.0 2 119.6 308.7 6 0 0 2 10.184 20.368 0.115 61.06 2 6.5 0.8 7 0 2 1 10.762 21.525 0.121 54.45 4 102.5 347.3 8 1 1 -2 11.311 22.623 0.127 49.09 4 180.3 969.7 9 2 0 -2 12.206 24.412 0.137 41.87 2 43.4 24.0 10 1 1 2 12.937 25.875 0.145 37.04 4 67.3 101.9 11 2 2 0 13.2 26.401 0.148 35.5 4 70.3 106.6 12 2 2 -1 13.454 26.909 0.151 34.1 4 102.8 218.8 13 0 2 2 13.974 27.949 0.157 31.46 4 187.0 668.6 14 3 1 -1 14.453 28.907 0.162 29.28 4 35.7 22.7 15 3 1 0 14.563 29.125 0.163 28.81 4 257.9 1164.5 16 2 2 1 14.862 29.724 0.166 27.59 4 313.3 1645.3 17 1 3 0 15.018 30.037 0.168 26.98 4 104.4 178.5 18 2 0 2 15.116 30.233 0.169 26.6 2 242.7 476.0 19 2 2 -2 15.538 31.075 0.174 25.08 4 340.3 1764.6 20 1 3 -1 15.57 31.141 0.174 24.96 4 162.8 402.2 21 1 1 -3 15.854 31.709 0.177 24.01 4 231.8 784.0 22 3 1 -2 16.111 32.221 0.18 23.19 4 67.6 64.4 23 1 3 1 16.204 32.408 0.181 22.9 4 124.3 215.0 24 3 1 1 16.406 32.813 0.183 22.3 4 115.4 180.2 25 1 1 3 17.668 35.336 0.197 18.98 4 204.7 483.0 26 1 3 -2 17.714 35.429 0.198 18.87 4 100.2 115.1 27 2 2 2 17.958 35.916 0.2 18.31 4 127.9 182.1 28 0 2 3 18.185 36.369 0.203 17.81 4 98.1 104.3 29 4 0 0 18.47 36.94 0.206 17.21 2 194.3 197.4 30 1 3 2 18.836 37.671 0.21 16.49 4 141.8 201.5 31 2 2 -3 18.908 37.816 0.21 16.35 4 187.3 348.3 32 3 1 -3 19.125 38.25 0.213 15.94 4 19.0 3.5 33 0 4 0 19.206 38.412 0.214 15.79 2 28.9 4.0 34 4 0 -2 19.216 38.431 0.214 15.78 2 128.5 79.1 35 3 1 2 19.549 39.097 0.217 15.19 4 12.2 1.4 36 0 4 1 19.916 39.832 0.221 14.57 4 7.9 0.6 37 3 3 -1 19.949 39.898 0.221 14.52 4 145.9 187.6 38 3 3 0 20.031 40.063 0.222 14.39 4 256.3 574.1 39 4 2 -1 20.582 41.164 0.228 13.54 4 226.8 423.3 40 0 0 4 20.709 41.418 0.23 13.36 2 129.9 68.5 41 1 1 -4 20.828 41.657 0.231 13.19 4 109.9 96.7 42 2 0 -4 20.863 41.726 0.231 13.14 2 215.5 185.4 43 4 2 0 20.914 41.828 0.232 13.07 4 163.1 211.3 44 1 3 -3 21.027 42.054 0.233 12.91 4 206.8 335.3 45 3 3 -2 21.229 42.458 0.235 12.64 4 126.6 123.1 46 2 4 0 21.415 42.83 0.237 12.39 4 149.8 169.0 47 3 3 1 21.463 42.927 0.238 12.33 4 147.6 163.1 48 2 4 -1 21.582 43.164 0.239 12.18 4 98.5 71.8 49 4 2 -2 21.589 43.177 0.239 12.17 4 72.8 39.2 50 0 4 2 21.93 43.86 0.242 11.75 4 44.8 14.3 51 2 2 3 21.97 43.94 0.243 11.7 4 1.0 0.0 52 1 3 3 22.482 44.964 0.248 11.11 4 106.2 76.2 53 4 2 1 22.536 45.072 0.249 11.05 4 84.3 47.7 54 2 4 1 22.541 45.082 0.249 11.04 4 101.5 69.1 55 1 1 4 22.765 45.531 0.251 10.8 4 83.4 45.7 56 0 2 4 22.955 45.909 0.253 10.6 4 15.3 1.5 57 2 4 -2 23.02 46.04 0.254 10.53 4 188.7 227.8 58 3 1 -4 23.051 46.102 0.254 10.5 4 170.7 185.8 59 2 2 -4 23.097 46.194 0.255 10.45 4 63.7 25.8 60 4 0 2 23.18 46.36 0.256 10.37 2 22.2 1.5 61 5 1 -1 23.33 46.66 0.257 10.21 4 75.9 35.7 62 3 1 3 23.561 47.122 0.259 9.99 4 134.3 109.5 63 3 3 -3 23.691 47.383 0.261 9.86 4 215.0 277.2 64 4 2 -3 23.796 47.593 0.262 9.77 4 55.1 18.0 65 5 1 0 23.857 47.715 0.263 9.71 4 21.4 2.7 66 5 1 -2 24.022 48.044 0.264 9.56 4 93.1 50.4 67 3 3 2 24.049 48.098 0.265 9.53 4 31.4 5.7 68 2 0 4 24.612 49.223 0.27 9.05 2 248.0 169.0 69 1 5 0 24.757 49.514 0.272 8.93 4 248.4 334.7 70 2 4 2 24.822 49.643 0.272 8.87 4 86.1 40.0 71 0 4 3 24.996 49.993 0.274 8.73 4 285.9 433.8 72 4 0 -4 25.015 50.029 0.274 8.72 2 252.7 169.1 73 1 5 -1 25.124 50.248 0.276 8.63 4 26.7 3.8 74 1 3 -4 25.144 50.289 0.276 8.62 4 108.2 61.3 75 4 2 2 25.252 50.504 0.277 8.53 4 263.2 359.1 76 5 1 1 25.546 51.093 0.28 8.31 4 215.5 234.5 77 1 5 1 25.556 51.111 0.28 8.3 4 0.1 0.0 78 2 4 -3 25.561 51.123 0.28 8.3 4 71.6 25.9 79 5 1 -3 25.859 51.717 0.283 8.08 4 255.5 320.6 80 1 1 -5 26.122 52.245 0.286 7.9 4 28.0 3.8 81 2 2 4 26.601 53.202 0.291 7.58 4 0.2 0.0 82 1 5 -2 26.622 53.245 0.291 7.57 4 71.0 23.2 83 1 3 4 26.84 53.679 0.293 7.43 4 13.9 0.9 84 4 4 -1 26.904 53.808 0.294 7.39 4 190.6 163.1 85 4 2 -4 26.982 53.965 0.295 7.34 4 40.8 7.4 86 3 3 -4 27.093 54.186 0.296 7.27 4 87.0 33.4 87 4 4 0 27.175 54.351 0.296 7.22 4 185.7 151.2 88 5 3 -1 27.341 54.683 0.298 7.12 4 146.4 92.7 89 1 5 2 27.447 54.894 0.299 7.06 4 350.9 528.0 90 3 3 3 27.547 55.095 0.3 7.0 4 218.5 203.0 91 3 1 -5 27.618 55.237 0.301 6.96 4 298.8 377.4 92 4 4 -2 27.732 55.465 0.302 6.89 4 77.0 24.8 93 5 3 0 27.813 55.625 0.303 6.85 4 52.8 11.6 94 2 2 -5 27.861 55.723 0.303 6.82 4 150.9 94.4 95 5 3 -2 27.96 55.921 0.304 6.77 4 75.4 23.4 96 2 4 3 28.05 56.1 0.305 6.72 4 298.6 364.0 97 6 0 -2 28.119 56.238 0.306 6.68 2 154.6 48.5 98 0 2 5 28.14 56.281 0.306 6.67 4 305.0 376.8 99 1 1 5 28.178 56.356 0.307 6.65 4 178.5 128.7 100 3 1 4 28.195 56.389 0.307 6.64 4 131.0 69.2 101 5 1 2 28.247 56.493 0.307 6.61 4 184.4 136.5 102 3 5 -1 28.291 56.582 0.308 6.59 4 5.6 0.1 103 3 5 0 28.354 56.709 0.308 6.56 4 52.8 11.1 104 6 0 0 28.373 56.747 0.308 6.55 2 428.5 365.1 105 4 4 1 28.526 57.051 0.31 6.47 4 1.8 0.0 106 5 1 -4 28.683 57.367 0.312 6.39 4 74.8 21.7 107 4 2 3 28.843 57.686 0.313 6.31 4 147.8 83.7 108 0 4 4 28.88 57.76 0.314 6.29 4 149.0 84.8 109 2 4 -4 29.001 58.002 0.315 6.23 4 35.6 4.8 110 1 5 -3 29.13 58.26 0.316 6.17 4 14.0 0.7 111 3 5 -2 29.289 58.578 0.318 6.09 4 130.2 62.8 112 5 3 1 29.339 58.679 0.318 6.07 4 71.5 18.9 113 3 5 1 29.475 58.95 0.319 6.01 4 9.8 0.4 114 6 2 -1 29.549 59.099 0.32 5.97 4 10.4 0.4 115 0 6 0 29.568 59.136 0.32 5.96 2 128.8 30.0 116 4 4 -3 29.599 59.199 0.321 5.95 4 280.7 284.7 117 5 3 -3 29.624 59.248 0.321 5.94 4 40.7 6.0 118 1 3 -5 29.865 59.73 0.323 5.83 4 242.2 207.9 119 6 2 -2 29.946 59.892 0.324 5.8 4 195.6 134.8 120 0 6 1 30.087 60.173 0.325 5.74 4 129.3 58.3 121 6 2 0 30.19 60.381 0.326 5.69 4 44.4 6.8 122 1 5 3 30.293 60.586 0.327 5.65 4 48.4 8.1 123 4 4 2 30.863 61.726 0.333 5.42 4 146.2 70.3 124 4 2 -5 30.953 61.906 0.334 5.39 4 21.1 1.5 125 2 6 0 31.215 62.43 0.336 5.29 4 15.7 0.8 126 3 3 -5 31.243 62.486 0.337 5.28 4 35.2 4.0 127 3 5 -3 31.285 62.57 0.337 5.26 4 24.0 1.8 128 2 6 -1 31.344 62.687 0.338 5.24 4 210.0 140.4 129 6 2 -3 31.357 62.714 0.338 5.23 4 144.0 65.9 130 2 0 -6 31.402 62.805 0.338 5.22 2 81.6 10.5 131 4 0 4 31.437 62.874 0.339 5.2 2 143.7 32.7 132 3 5 2 31.583 63.165 0.34 5.15 4 90.8 25.8 133 0 6 2 31.613 63.225 0.34 5.14 4 35.2 3.9 134 2 2 5 31.735 63.47 0.341 5.1 4 53.3 8.8 135 1 1 -6 31.751 63.501 0.342 5.09 4 144.6 64.7 136 1 3 5 31.763 63.525 0.342 5.09 4 87.7 23.8 137 3 3 4 31.778 63.556 0.342 5.08 4 21.9 1.5 138 5 1 3 31.796 63.593 0.342 5.08 4 91.2 25.7 139 5 3 2 31.826 63.653 0.342 5.07 4 162.0 80.8 140 6 2 1 31.832 63.663 0.342 5.06 4 92.2 26.2 141 6 0 -4 32.009 64.018 0.344 5.0 2 127.2 24.6 142 0 0 6 32.034 64.069 0.344 4.99 2 69.6 7.3 143 2 4 4 32.054 64.108 0.344 4.99 4 5.6 0.1 144 2 6 1 32.09 64.18 0.345 4.98 4 65.4 12.9 145 5 3 -4 32.233 64.467 0.346 4.93 4 77.4 18.0 146 5 1 -5 32.339 64.677 0.347 4.89 4 126.1 47.3 147 4 4 -4 32.394 64.789 0.348 4.87 4 41.2 5.0 148 2 6 -2 32.469 64.937 0.348 4.85 4 195.9 113.1 149 1 5 -4 32.504 65.009 0.349 4.84 4 8.9 0.2 150 6 0 2 32.712 65.424 0.351 4.77 2 63.0 5.8 151 3 1 -6 32.717 65.435 0.351 4.77 4 11.9 0.4 152 2 2 -6 33.12 66.239 0.355 4.65 4 113.8 36.6 153 4 2 4 33.153 66.307 0.355 4.64 4 121.4 41.6 154 2 4 -5 33.184 66.367 0.355 4.63 4 6.3 0.1 155 7 1 -1 33.309 66.617 0.356 4.59 4 80.7 18.2 156 3 1 5 33.355 66.71 0.357 4.58 4 264.4 194.5 157 0 4 5 33.436 66.872 0.358 4.56 4 59.0 9.6 158 7 1 -2 33.499 66.998 0.358 4.54 4 105.5 30.7 159 6 2 -4 33.71 67.42 0.36 4.48 4 27.4 2.0 160 0 2 6 33.735 67.469 0.36 4.47 4 29.3 2.3 161 2 6 2 33.926 67.852 0.362 4.42 4 87.3 20.5 162 4 0 -6 33.945 67.89 0.362 4.41 2 243.8 79.7 163 1 1 6 33.949 67.898 0.363 4.41 4 67.4 12.2 164 1 5 4 33.961 67.922 0.363 4.41 4 111.3 33.2 165 0 6 3 34.07 68.141 0.364 4.38 4 124.1 41.0 166 4 4 3 34.073 68.147 0.364 4.38 4 25.4 1.7 167 7 1 0 34.089 68.178 0.364 4.37 4 32.9 2.9 168 3 5 -4 34.182 68.363 0.365 4.35 4 112.3 33.3 169 6 2 2 34.395 68.79 0.367 4.29 4 119.0 36.9 170 5 5 -1 34.399 68.798 0.367 4.29 4 3.5 0.0 171 2 6 -3 34.539 69.077 0.368 4.26 4 29.1 2.2 172 3 5 3 34.579 69.159 0.368 4.25 4 13.7 0.5 173 7 1 -3 34.652 69.305 0.369 4.23 4 156.4 62.9 174 6 4 -1 34.719 69.437 0.37 4.21 4 54.8 7.7 175 5 5 0 34.813 69.625 0.371 4.19 4 129.9 43.0 176 5 5 -2 34.943 69.885 0.372 4.16 4 292.6 216.2 177 6 4 -2 35.083 70.166 0.373 4.12 4 22.1 1.2 178 1 3 -6 35.124 70.248 0.373 4.12 4 103.2 26.6 179 5 3 3 35.167 70.335 0.374 4.11 4 171.0 72.9 180 6 4 0 35.308 70.616 0.375 4.07 4 30.0 2.2 181 1 7 0 35.529 71.058 0.377 4.02 4 100.3 24.6 182 4 2 -6 35.6 71.199 0.378 4.01 4 56.6 7.8 183 4 6 -1 35.67 71.34 0.379 3.99 4 14.0 0.5 184 5 3 -5 35.684 71.368 0.379 3.99 4 9.8 0.2 185 2 0 6 35.753 71.507 0.379 3.97 2 339.8 139.3 186 7 1 1 35.81 71.621 0.38 3.96 4 28.8 2.0 187 1 7 -1 35.826 71.651 0.38 3.96 4 134.1 43.2 188 4 6 0 35.902 71.804 0.381 3.94 4 80.7 15.6 189 4 4 -5 36.013 72.026 0.382 3.92 4 169.0 68.0 190 3 3 -6 36.046 72.091 0.382 3.91 4 26.6 1.7 191 5 1 4 36.085 72.17 0.382 3.9 4 48.0 5.5 192 5 5 1 36.169 72.338 0.383 3.88 4 11.2 0.3 193 1 7 1 36.177 72.353 0.383 3.88 4 80.9 15.5 194 4 6 -2 36.38 72.761 0.385 3.84 4 92.5 20.0 195 6 4 -3 36.388 72.776 0.385 3.84 4 202.1 95.2 196 5 5 -3 36.425 72.85 0.385 3.83 4 33.5 2.6 197 7 3 -1 36.611 73.223 0.387 3.79 4 147.5 50.2 198 1 5 -5 36.642 73.284 0.387 3.79 4 21.1 1.0 199 2 6 3 36.655 73.31 0.388 3.79 4 143.0 47.1 200 3 3 5 36.656 73.311 0.388 3.79 4 6.2 0.1 201 5 1 -6 36.723 73.447 0.388 3.77 4 71.8 11.8 202 7 1 -4 36.728 73.455 0.388 3.77 4 89.5 18.3 203 2 4 5 36.74 73.481 0.388 3.77 4 94.0 20.2 204 7 3 -2 36.794 73.588 0.389 3.76 4 65.4 9.8 205 6 4 1 36.831 73.661 0.389 3.75 4 21.0 1.0 206 6 2 -5 36.922 73.844 0.39 3.73 4 224.7 114.6 207 1 7 -2 37.057 74.113 0.391 3.71 4 124.6 35.0 208 4 6 1 37.069 74.137 0.391 3.71 4 127.4 36.6 209 1 3 6 37.226 74.452 0.393 3.68 4 57.3 7.3 210 7 3 0 37.361 74.722 0.394 3.65 4 132.8 39.2 211 2 2 6 37.374 74.747 0.394 3.65 4 2.1 0.0 212 0 6 4 37.378 74.757 0.394 3.65 4 82.4 15.1 213 2 6 -4 37.484 74.969 0.395 3.63 4 88.5 17.3 214 1 7 2 37.749 75.497 0.397 3.59 4 97.2 20.6 215 1 1 -7 37.797 75.593 0.398 3.58 4 88.8 17.2 216 6 2 3 37.8 75.601 0.398 3.58 4 3.2 0.0 217 3 5 -5 37.894 75.787 0.399 3.56 4 25.3 1.4 218 7 3 -3 37.904 75.808 0.399 3.56 4 103.3 23.1 219 4 6 -3 38.012 76.024 0.4 3.54 4 133.9 38.6 220 2 4 -6 38.039 76.079 0.4 3.54 4 159.6 54.8 221 4 4 4 38.071 76.143 0.4 3.53 4 69.5 10.4 222 4 2 5 38.12 76.24 0.401 3.52 4 145.2 45.1 223 3 1 -7 38.351 76.703 0.403 3.49 4 143.2 43.4 224 1 5 5 38.37 76.74 0.403 3.48 4 27.2 1.6 225 3 5 4 38.384 76.768 0.403 3.48 4 165.1 57.7 226 8 0 -2 38.418 76.835 0.403 3.48 2 117.0 14.5 227 7 1 2 38.421 76.843 0.403 3.48 4 45.6 4.4 228 5 5 2 38.429 76.858 0.403 3.48 4 3.6 0.0 229 3 7 -1 38.467 76.933 0.404 3.47 4 83.9 14.8 230 3 7 0 38.521 77.042 0.404 3.46 4 236.9 118.0 231 6 4 -4 38.597 77.194 0.405 3.45 4 124.5 32.5 232 0 4 6 38.62 77.241 0.405 3.45 4 46.9 4.6 233 5 5 -4 38.804 77.608 0.407 3.42 4 9.9 0.2 234 2 2 -7 38.899 77.797 0.408 3.4 4 88.1 16.0 235 7 3 1 39.024 78.049 0.409 3.39 4 8.3 0.1 236 3 1 6 39.057 78.113 0.409 3.38 4 27.4 1.5 237 4 6 2 39.14 78.28 0.41 3.37 4 155.0 49.2 238 1 7 -3 39.19 78.381 0.41 3.36 4 133.1 36.2 239 6 4 2 39.247 78.494 0.411 3.35 4 57.6 6.8 240 5 3 4 39.291 78.581 0.411 3.35 4 59.3 7.2 241 8 0 0 39.318 78.635 0.411 3.34 2 139.8 19.8 242 3 7 -2 39.329 78.658 0.411 3.34 4 116.9 27.7 243 6 0 -6 39.366 78.733 0.412 3.34 2 165.0 27.6 244 3 7 1 39.491 78.981 0.413 3.32 4 76.1 11.7 245 7 1 -5 39.673 79.346 0.414 3.3 4 94.4 17.8 246 0 2 7 39.816 79.631 0.416 3.28 4 63.2 8.0 247 5 3 -6 39.912 79.823 0.416 3.27 4 75.0 11.2 248 7 3 -4 39.916 79.831 0.417 3.27 4 37.6 2.8 249 8 2 -1 39.992 79.984 0.417 3.26 4 0.3 0.0 250 8 2 -2 40.0 80.0 0.417 3.25 4 178.1 62.7 251 1 1 7 40.186 80.373 0.419 3.23 4 56.6 6.3 252 1 7 3 40.209 80.419 0.419 3.23 4 124.5 30.4 253 2 6 4 40.219 80.438 0.419 3.23 4 43.5 3.7 254 4 4 -6 40.398 80.796 0.421 3.21 4 53.5 5.6 255 6 0 4 40.443 80.885 0.421 3.2 2 10.3 0.1 256 4 6 -4 40.53 81.06 0.422 3.19 4 85.9 14.3 257 8 2 0 40.891 81.782 0.425 3.15 4 44.7 3.8 258 4 2 -7 40.907 81.814 0.425 3.15 4 2.2 0.0 259 8 2 -3 40.915 81.831 0.425 3.15 4 171.2 56.0 260 6 2 -6 40.939 81.878 0.425 3.14 4 6.4 0.1 261 1 3 -7 40.959 81.918 0.426 3.14 4 0.8 0.0 262 5 1 5 41.08 82.161 0.427 3.13 4 11.5 0.3 263 3 7 -3 41.092 82.184 0.427 3.13 4 116.1 25.6 264 0 8 0 41.143 82.285 0.427 3.12 2 176.2 29.5 265 8 0 -4 41.167 82.333 0.427 3.12 2 183.5 31.9 266 2 6 -5 41.256 82.512 0.428 3.11 4 143.9 39.1 267 3 7 2 41.359 82.718 0.429 3.1 4 49.6 4.6 268 0 6 5 41.489 82.979 0.43 3.09 4 193.1 69.9 269 3 3 -7 41.502 83.005 0.43 3.09 4 41.3 3.2 270 1 5 -6 41.51 83.02 0.43 3.09 4 53.2 5.3 271 5 5 3 41.551 83.103 0.431 3.08 4 17.2 0.6 272 7 3 2 41.571 83.142 0.431 3.08 4 58.5 6.4 273 0 8 1 41.594 83.188 0.431 3.08 4 108.0 21.8 274 6 4 -5 41.671 83.343 0.432 3.07 4 44.7 3.7 275 5 1 -7 41.818 83.636 0.433 3.06 4 46.6 4.0 276 7 1 3 41.88 83.76 0.433 3.05 4 164.6 50.2 277 6 2 4 42.006 84.013 0.434 3.04 4 45.5 3.8 278 5 5 -5 42.043 84.085 0.435 3.03 4 37.4 2.6 279 4 6 3 42.082 84.164 0.435 3.03 4 59.6 6.5 280 2 4 6 42.109 84.218 0.435 3.03 4 49.4 4.5 281 1 7 -4 42.193 84.386 0.436 3.02 4 91.5 15.4 282 3 3 6 42.195 84.39 0.436 3.02 4 1.3 0.0 283 4 0 6 42.225 84.45 0.436 3.02 2 30.0 0.8 284 3 5 -6 42.388 84.775 0.438 3.0 4 26.5 1.3 285 6 4 3 42.523 85.046 0.439 2.99 4 270.3 132.8 286 2 8 0 42.589 85.178 0.439 2.99 4 106.7 20.7 287 8 2 1 42.686 85.371 0.44 2.98 4 211.2 80.8 288 6 6 -1 42.686 85.372 0.44 2.98 4 159.2 45.9 289 2 8 -1 42.704 85.407 0.44 2.98 4 6.5 0.1 290 8 2 -4 42.726 85.452 0.44 2.98 4 7.2 0.1 291 7 3 -5 42.802 85.604 0.441 2.97 4 248.5 111.4 292 4 4 5 42.834 85.669 0.441 2.97 4 102.3 18.9 293 7 5 -1 42.93 85.859 0.442 2.96 4 27.5 1.4 294 0 8 2 42.944 85.888 0.442 2.96 4 16.6 0.5 295 3 5 5 42.972 85.944 0.442 2.96 4 28.8 1.5 296 6 6 -2 43.029 86.058 0.443 2.95 4 34.0 2.1 297 7 5 -2 43.105 86.21 0.444 2.95 4 40.6 3.0 298 6 6 0 43.241 86.483 0.445 2.94 4 124.7 27.7 299 1 3 7 43.308 86.617 0.445 2.93 4 222.2 87.9 300 2 8 1 43.373 86.746 0.446 2.93 4 151.3 40.7 301 7 1 -6 43.46 86.921 0.446 2.92 4 84.7 12.7 302 1 5 6 43.521 87.042 0.447 2.92 4 207.9 76.6 303 1 7 4 43.532 87.065 0.447 2.92 4 33.5 2.0 304 2 4 -7 43.595 87.189 0.448 2.91 4 284.6 143.2 305 2 2 7 43.618 87.236 0.448 2.91 4 73.0 9.4 306 7 5 0 43.651 87.303 0.448 2.91 4 289.7 148.2 307 2 8 -2 43.715 87.43 0.449 2.9 4 80.5 11.4 308 3 7 -4 43.737 87.475 0.449 2.9 4 74.3 9.7 309 2 0 -8 43.777 87.555 0.449 2.9 2 99.8 8.8 310 4 2 6 43.779 87.558 0.449 2.9 4 38.8 2.6 311 8 0 2 43.816 87.633 0.449 2.9 2 238.6 50.1 312 4 6 -5 43.91 87.82 0.45 2.89 4 262.6 121.1 313 5 7 -1 43.94 87.88 0.45 2.89 4 107.7 20.4 314 3 7 3 44.108 88.217 0.452 2.88 4 142.5 35.5 315 7 5 -3 44.177 88.353 0.452 2.87 4 18.8 0.6 316 5 3 5 44.193 88.386 0.452 2.87 4 172.5 51.9 317 6 6 -3 44.268 88.536 0.453 2.87 4 69.6 8.4 318 5 7 0 44.327 88.653 0.454 2.86 4 72.7 9.2 319 1 1 -8 44.422 88.844 0.454 2.86 4 100.8 17.6 320 5 7 -2 44.449 88.898 0.455 2.86 4 57.0 5.6 321 0 4 7 44.494 88.989 0.455 2.86 4 40.7 2.9 322 2 6 5 44.605 89.21 0.456 2.85 4 199.8 69.1 323 3 1 -8 44.627 89.254 0.456 2.85 4 85.4 12.6 324 9 1 -2 44.639 89.278 0.456 2.85 4 89.6 13.9 325 8 4 -1 44.668 89.336 0.456 2.85 4 47.0 3.8 326 8 4 -2 44.676 89.352 0.456 2.85 4 134.0 31.0 327 6 6 1 44.692 89.383 0.457 2.84 4 124.9 26.9 328 9 1 -1 44.798 89.596 0.457 2.84 4 64.2 7.1 329 5 3 -7 44.925 89.85 0.458 2.83 4 202.4 70.5 330 7 3 3 44.987 89.973 0.459 2.83 4 69.0 8.2 X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 1 0 6.556 13.113 6.74627 256.5 11.2 11.2 5.6 2 1 1 -1 7.697 15.394 5.75109 2291.0 100.0 100.0 5.6 3 1 1 1 8.868 17.736 4.99662 908.5 39.7 39.6 5.6 4 2 0 0 9.114 18.229 4.86273 568.6 24.8 24.8 5.6 5 0 2 0 9.467 18.935 4.683 308.7 13.5 13.4 5.6 6 0 2 1 10.762 21.525 4.12496 347.3 15.2 15.1 5.6 7 1 1 -2 11.311 22.623 3.92714 969.7 42.3 42.1 5.6 8 2 0 -2 12.206 24.412 3.64327 24.0 1.0 1.0 5.6 9 1 1 2 12.937 25.875 3.44051 101.9 4.4 4.4 5.6 10 2 2 0 13.2 26.401 3.37313 106.6 4.7 4.6 5.6 11 2 2 -1 13.454 26.909 3.31059 218.8 9.6 9.5 5.6 12 0 2 2 13.974 27.949 3.18972 668.6 29.2 28.9 5.6 13 3 1 0 14.563 29.125 3.0635 1164.5 50.8 50.3 5.6 14 2 2 1 14.862 29.724 3.00312 1645.3 71.8 71.1 5.6 15 1 3 0 15.018 30.037 2.97259 178.5 7.8 7.7 5.6 16 2 0 2 15.116 30.233 2.95375 476.0 20.8 20.6 5.6 17 2 2 -2 15.538 31.075 2.87554 1764.6 77.0 76.1 5.6 18 1 3 -1 15.57 31.141 2.86969 402.2 17.6 17.4 5.6 19 1 1 -3 15.854 31.709 2.81952 784.0 34.2 33.8 5.6 20 3 1 -2 16.111 32.221 2.77584 64.4 2.8 2.8 5.6 21 1 3 1 16.204 32.408 2.76025 215.0 9.4 9.3 5.6 22 3 1 1 16.406 32.813 2.72717 180.2 7.9 7.8 5.6 23 1 1 3 17.668 35.336 2.53795 483.0 21.1 20.8 5.7 24 1 3 -2 17.714 35.429 2.53154 115.1 5.0 4.9 5.7 25 2 2 2 17.958 35.916 2.49831 182.1 7.9 7.8 5.7 26 0 2 3 18.185 36.369 2.46822 104.3 4.6 4.5 5.7 27 4 0 0 18.47 36.94 2.43137 197.4 8.6 8.5 5.7 28 1 3 2 18.836 37.671 2.38584 201.5 8.8 8.6 5.7 29 2 2 -3 18.908 37.816 2.37706 348.3 15.2 14.9 5.7 30 4 0 -2 19.216 38.431 2.34038 83.1 3.6 3.6 5.7 31 3 3 -1 19.949 39.898 2.25766 187.6 8.2 8.0 5.7 32 3 3 0 20.031 40.063 2.24875 574.1 25.1 24.6 5.7 33 4 2 -1 20.582 41.164 2.19111 423.3 18.5 18.1 5.7 34 0 0 4 20.709 41.418 2.17828 68.5 3.0 2.9 5.7 35 1 1 -4 20.828 41.657 2.16632 96.7 4.2 4.1 5.7 36 2 0 -4 20.863 41.726 2.16288 185.4 8.1 7.9 5.7 37 4 2 0 20.914 41.828 2.15786 211.3 9.2 9.0 5.7 38 1 3 -3 21.027 42.054 2.14675 335.3 14.6 14.3 5.7 39 3 3 -2 21.229 42.458 2.12728 123.1 5.4 5.3 5.7 40 2 4 0 21.415 42.83 2.10966 169.0 7.4 7.2 5.7 41 3 3 1 21.463 42.927 2.10514 163.1 7.1 7.0 5.7 42 2 4 -1 21.582 43.164 2.0941 110.9 4.8 4.7 5.7 43 1 3 3 22.482 44.964 2.01436 76.2 3.3 3.2 5.7 44 2 4 1 22.541 45.082 2.00936 116.8 5.1 5.0 5.7 45 1 1 4 22.765 45.531 1.99061 45.7 2.0 1.9 5.7 46 2 4 -2 23.02 46.04 1.96977 227.8 9.9 9.7 5.7 47 3 1 -4 23.051 46.102 1.96728 185.8 8.1 7.9 5.7 48 2 2 -4 23.097 46.194 1.96357 25.8 1.1 1.1 5.7 49 5 1 -1 23.33 46.66 1.94501 35.7 1.6 1.5 5.7 50 3 1 3 23.561 47.122 1.92704 109.5 4.8 4.7 5.7 51 3 3 -3 23.691 47.383 1.91703 277.2 12.1 11.8 5.7 52 5 1 -2 24.022 48.044 1.89218 56.1 2.4 2.4 5.7 53 2 0 4 24.612 49.223 1.84956 169.0 7.4 7.2 5.7 54 1 5 0 24.757 49.514 1.83939 334.7 14.6 14.2 5.7 55 2 4 2 24.822 49.643 1.8349 40.0 1.7 1.7 5.7 56 0 4 3 24.996 49.993 1.82288 602.9 26.3 25.5 5.7 57 1 3 -4 25.144 50.289 1.81285 65.1 2.8 2.8 5.8 58 4 2 2 25.252 50.504 1.80561 359.1 15.7 15.2 5.8 59 5 1 1 25.546 51.093 1.78619 260.3 11.4 11.0 5.8 60 5 1 -3 25.859 51.717 1.76608 320.6 14.0 13.5 5.8 61 1 5 -2 26.622 53.245 1.71895 23.2 1.0 1.0 5.8 62 4 4 -1 26.904 53.808 1.7023 163.1 7.1 6.9 5.8 63 3 3 -4 27.093 54.186 1.69132 33.4 1.5 1.4 5.8 64 4 4 0 27.175 54.351 1.68657 151.2 6.6 6.4 5.8 65 5 3 -1 27.341 54.683 1.67711 92.7 4.0 3.9 5.8 66 1 5 2 27.447 54.894 1.67115 528.0 23.0 22.2 5.8 67 3 3 3 27.547 55.095 1.66554 203.0 8.9 8.5 5.8 68 3 1 -5 27.618 55.237 1.66159 377.4 16.5 15.9 5.8 69 4 4 -2 27.732 55.465 1.65529 24.8 1.1 1.0 5.8 70 2 2 -5 27.861 55.723 1.64825 94.4 4.1 4.0 5.8 71 5 3 -2 27.96 55.921 1.64288 23.4 1.0 1.0 5.8 72 2 4 3 28.05 56.1 1.63804 364.0 15.9 15.3 5.8 73 0 2 5 28.14 56.281 1.63321 425.3 18.6 17.9 5.8 74 1 1 5 28.178 56.356 1.6312 197.9 8.6 8.3 5.8 75 5 1 2 28.247 56.493 1.62758 136.5 6.0 5.7 5.8 76 6 0 0 28.373 56.747 1.62091 376.2 16.4 15.8 5.8 77 4 2 3 28.843 57.686 1.59673 83.7 3.7 3.5 5.8 78 0 4 4 28.88 57.76 1.59486 84.8 3.7 3.6 5.8 79 3 5 -2 29.289 58.578 1.57451 62.8 2.7 2.6 5.8 80 0 6 0 29.568 59.136 1.561 30.0 1.3 1.3 5.8 81 4 4 -3 29.599 59.199 1.55949 290.7 12.7 12.2 5.8 82 1 3 -5 29.865 59.73 1.54687 207.9 9.1 8.7 5.8 83 6 2 -2 29.946 59.892 1.54307 134.8 5.9 5.6 5.8 84 0 6 1 30.087 60.173 1.53654 58.3 2.5 2.4 5.8 85 4 4 2 30.863 61.726 1.50156 70.3 3.1 2.9 5.8 86 2 6 -1 31.344 62.687 1.48082 206.3 9.0 8.6 5.8 87 4 0 4 31.437 62.874 1.47687 32.7 1.4 1.4 5.9 88 3 5 2 31.583 63.165 1.47076 25.8 1.1 1.1 5.9 89 1 3 5 31.763 63.525 1.4633 97.3 4.2 4.0 5.9 90 5 1 3 31.796 63.593 1.4619 27.2 1.2 1.1 5.9 91 5 3 2 31.826 63.653 1.46068 106.9 4.7 4.4 5.9 92 6 0 -4 32.009 64.018 1.45321 31.9 1.4 1.3 5.9 93 5 1 -5 32.339 64.677 1.43998 47.3 2.1 2.0 5.9 94 2 6 -2 32.469 64.937 1.43484 113.1 4.9 4.7 5.9 95 2 2 -6 33.12 66.239 1.40976 36.6 1.6 1.5 5.9 96 4 2 4 33.153 66.307 1.40849 41.6 1.8 1.7 5.9 97 3 1 5 33.355 66.71 1.40096 194.5 8.5 8.0 5.9 98 7 1 -2 33.499 66.998 1.39563 30.7 1.3 1.3 5.9 99 4 0 -6 33.945 67.89 1.37945 145.6 6.4 6.0 5.9 100 0 6 3 34.07 68.141 1.37499 45.6 2.0 1.9 5.9 101 3 5 -4 34.182 68.363 1.37105 33.3 1.5 1.4 5.9 102 6 2 2 34.395 68.79 1.36359 37.0 1.6 1.5 5.9 103 7 1 -3 34.652 69.305 1.3547 62.9 2.7 2.6 5.9 104 5 5 0 34.813 69.625 1.34925 43.0 1.9 1.8 5.9 105 5 5 -2 34.943 69.885 1.34487 216.2 9.4 8.9 5.9 106 1 3 -6 35.124 70.248 1.33881 26.6 1.2 1.1 5.9 107 5 3 3 35.167 70.335 1.33737 72.9 3.2 3.0 5.9 108 1 7 0 35.529 71.058 1.32551 24.6 1.1 1.0 5.9 109 2 0 6 35.753 71.507 1.3183 139.3 6.1 5.7 5.9 110 1 7 -1 35.826 71.651 1.316 45.2 2.0 1.9 5.9 111 4 4 -5 36.013 72.026 1.31007 68.0 3.0 2.8 5.9 112 6 4 -3 36.388 72.776 1.2984 115.2 5.0 4.7 6.0 113 7 3 -1 36.611 73.223 1.29158 50.2 2.2 2.0 6.0 114 2 6 3 36.655 73.31 1.29026 48.2 2.1 2.0 6.0 115 2 4 5 36.74 73.481 1.28769 50.4 2.2 2.1 6.0 116 6 2 -5 36.922 73.844 1.28225 114.6 5.0 4.7 6.0 117 4 6 1 37.069 74.137 1.2779 71.5 3.1 2.9 6.0 118 7 3 0 37.361 74.722 1.26934 54.2 2.4 2.2 6.0 119 7 3 -3 37.904 75.808 1.25384 24.5 1.1 1.0 6.0 120 2 4 -6 38.039 76.079 1.25004 93.3 4.1 3.8 6.0 121 4 2 5 38.12 76.24 1.2478 45.1 2.0 1.8 6.0 122 3 1 -7 38.351 76.703 1.24142 45.0 2.0 1.8 6.0 123 3 5 4 38.384 76.768 1.24052 57.7 2.5 2.3 6.0 124 3 7 0 38.521 77.042 1.2368 118.0 5.1 4.8 6.0 125 6 4 -4 38.597 77.194 1.23474 37.1 1.6 1.5 6.0 126 4 6 2 39.14 78.28 1.22031 49.2 2.1 2.0 6.0 127 1 7 -3 39.19 78.381 1.21899 36.2 1.6 1.5 6.0 128 3 7 -2 39.329 78.658 1.21539 54.7 2.4 2.2 6.0 129 6 0 -6 39.366 78.733 1.21442 27.6 1.2 1.1 6.0 130 8 2 -2 40.0 80.0 1.19834 62.7 2.7 2.5 6.0 131 1 7 3 40.209 80.419 1.19316 40.4 1.8 1.6 6.0 132 8 2 -3 40.915 81.831 1.1761 59.8 2.6 2.4 6.1 133 3 7 -3 41.092 82.184 1.17194 25.6 1.1 1.0 6.1 134 8 0 -4 41.167 82.333 1.17019 61.4 2.7 2.5 6.1 135 2 6 -5 41.256 82.512 1.16811 39.1 1.7 1.6 6.1 136 0 6 5 41.489 82.979 1.16272 78.4 3.4 3.1 6.1 137 0 8 1 41.594 83.188 1.16032 28.2 1.2 1.1 6.1 138 7 1 3 41.88 83.76 1.15385 50.2 2.2 2.0 6.1 139 6 4 3 42.523 85.046 1.13966 132.8 5.8 5.3 6.1 140 8 2 1 42.686 85.371 1.13615 126.7 5.5 5.0 6.1 141 7 3 -5 42.802 85.604 1.13366 111.4 4.9 4.4 6.1 142 6 6 0 43.241 86.483 1.12438 27.7 1.2 1.1 6.1 143 1 3 7 43.308 86.617 1.12298 87.9 3.8 3.5 6.1 144 2 8 1 43.373 86.746 1.12164 40.7 1.8 1.6 6.1 145 1 5 6 43.521 87.042 1.11858 78.6 3.4 3.1 6.1 146 2 4 -7 43.595 87.189 1.11707 152.7 6.7 6.0 6.2 147 7 5 0 43.651 87.303 1.11591 148.2 6.5 5.9 6.2 148 8 0 2 43.816 87.633 1.11256 50.1 2.2 2.0 6.2 149 4 6 -5 43.91 87.82 1.11067 141.4 6.2 5.6 6.2 150 3 7 3 44.108 88.217 1.1067 35.5 1.6 1.4 6.2 151 5 3 5 44.193 88.386 1.10502 51.9 2.3 2.0 6.2 152 1 1 -8 44.422 88.844 1.10049 23.3 1.0 0.9 6.2 153 2 6 5 44.605 89.21 1.09693 81.7 3.6 3.2 6.2 154 8 4 -2 44.676 89.352 1.09556 58.0 2.5 2.3 6.2 155 5 3 -7 44.925 89.85 1.09077 70.5 3.1 2.8 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) |