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 *** *********************** BEARTHITE 1, g-brackebuschite Ca(2)Al[PO(4)](2)(OH) Monoclinic P 2(1)/m Z = 2 R =0.056 NR =1236 4 .3 .1900 Ref.Str.: Foley J., Hughes J.M., Lange D. (1997) * Canad. Mineral., 35, 1027-1033 Ref.Composition & Lattice: Chopin, Brunet F., Gebert W., Medenbach O., Tillmanns E. (1993) * Schweiz Mineral. Petr. Mitt.. 73, 1-9 Reserv: Coordinates of atoms are considered equel to those of brackebuschite. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.231 alpha = 90.0 b = 5.734 beta = 112.57 c = 8.263 gamma = 90.0 Unit cell volume (cub. angs.) = 316.37 Molar volume ( cub.cm/mol.) = 95.28 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.3278 0.75 0.402 0.0 Ca = 1.00 2 0.7357 0.75 0.2514 0.0 Ca = 1.00 3 0.0 0.0 0.0 0.0 Al = 1.00 4 0.5556 0.75 0.826 0.0 P = 1.00 5 0.958 0.75 0.6615 0.0 P = 1.00 6 0.49 0.978 0.701 0.0 O = 1.00 7 0.452 0.75 0.955 0.0 O = 1.00 8 0.798 0.75 0.937 0.0 O = 1.00 9 0.729 0.75 0.542 0.0 O = 1.00 10 0.99 0.009 0.22 0.0 O = 1.00 11 0.074 0.75 0.536 0.0 O = 1.00 12 0.175 0.75 0.079 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.3278 0.75 0.402 2 2 0.7357 0.75 0.2514 3 3 0.0 0.0 0.0 4 4 0.5556 0.75 0.826 5 5 0.958 0.75 0.6615 6 6 0.49 0.978 0.701 7 7 0.452 0.75 0.955 8 8 0.798 0.75 0.937 9 9 0.729 0.75 0.542 10 10 0.99 0.009 0.22 11 11 0.074 0.75 0.536 12 12 0.175 0.75 0.079 13 1 0.6722 0.25 0.598 14 2 0.2643 0.25 0.7486 15 3 0.0 0.5 0.0 16 4 0.4444 0.25 0.174 17 5 0.042 0.25 0.3385 18 6 0.51 0.478 0.299 19 7 0.548 0.25 0.045 20 8 0.202 0.25 0.063 21 9 0.271 0.25 0.458 22 10 0.01 0.509 0.78 23 11 0.926 0.25 0.464 24 12 0.825 0.25 0.921 25 6 0.49 0.522 0.701 26 10 0.99 0.491 0.22 27 6 0.51 0.022 0.299 28 10 0.01 0.991 0.78 X-ray density (g/cm cub.) = 3.29 MU (1/cm) = 215.587 Mass attenuation coefficient (cm**2/g) = 65.617 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 2.88 9 2.639 6 2.6792 9 2.7593 10 2.4807 11 2.4659 12 2.3986 6 2.639 6 2.7593 10 2.3986 6 2 Ca 2.88 8 2.5199 7 2.8018 8 2.4202 9 2.4537 10 2.6643 11 2.3966 6 2.4537 10 2.3966 6 3 Al 2.316 6 1.9687 8 1.8475 10 1.8569 12 1.9687 8 1.8569 12 1.8475 10 4 P 2.232 4 1.6202 6 1.52 7 1.6369 8 1.6202 6 5 P 2.232 4 1.569 9 1.5642 11 1.6514 10 1.6514 10 6 O 3.264 9 2.5753 7 2.6718 8 2.8574 9 3.0771 11 3.1262 7 2.5556 9 2.8679 12 3.1193 6 2.6147 6 7 O 3.264 8 2.5753 6 2.5627 8 2.5763 12 3.1262 6 2.9763 7 2.9763 7 2.5753 6 3.1262 6 8 O 3.264 11 2.6718 6 2.5627 7 3.1067 9 2.6663 10 2.5205 12 2.733 10 2.8801 12 2.8801 12 2.6718 6 2.6663 10 2.733 10 9 O 3.264 8 2.8574 6 3.1067 8 2.5141 11 2.5556 6 2.615 10 2.8574 6 2.5556 6 2.615 10 10 O 3.264 9 2.6663 8 2.8592 11 2.5591 12 2.733 8 2.615 9 2.6277 11 2.6785 12 2.7638 10 2.9702 10 11 O 3.264 9 3.0771 6 2.5141 9 2.8592 10 2.6277 10 3.0381 11 3.0381 11 3.0771 6 2.8592 10 2.6277 10 12 O 3.264 10 2.5763 7 2.5205 8 2.5591 10 2.8679 6 2.8801 8 2.8801 8 2.6785 10 2.5591 10 2.8679 6 2.6785 10 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 0 0 1 5.794 11.588 0.066 193.27 2 0.5 0.1 2 1 0 0 6.624 13.249 0.075 147.32 2 12.6 46.7 3 1 0 -1 6.93 13.861 0.078 134.41 2 17.9 85.7 4 0 1 1 9.674 19.348 0.109 67.91 4 5.9 9.3 5 1 1 0 10.199 20.398 0.115 60.88 4 23.6 135.4 6 1 0 1 10.376 20.752 0.117 58.74 2 5.0 3.0 7 1 1 -1 10.403 20.806 0.117 58.43 4 8.0 14.8 8 1 0 -2 10.967 21.934 0.123 52.36 2 11.3 13.4 9 0 0 2 11.648 23.297 0.131 46.18 2 21.4 42.2 10 2 0 -1 12.322 24.645 0.139 41.04 2 22.3 40.7 11 1 1 1 12.985 25.969 0.146 36.76 4 21.0 64.9 12 2 0 0 13.339 26.679 0.15 34.72 2 49.1 167.0 13 1 1 -2 13.468 26.935 0.151 34.03 4 20.0 54.3 14 2 0 -2 13.965 27.93 0.157 31.51 2 1.8 0.2 15 0 1 2 14.035 28.07 0.157 31.17 4 20.3 51.5 16 2 1 -1 14.606 29.212 0.164 28.63 4 96.1 1057.6 17 2 1 0 15.485 30.969 0.173 25.26 4 8.1 6.7 18 1 0 2 15.56 31.119 0.174 25.0 2 33.5 56.2 19 0 2 0 15.585 31.17 0.174 24.91 2 100.3 501.1 20 2 1 -2 16.033 32.067 0.179 23.43 4 25.3 60.0 21 1 0 -3 16.24 32.48 0.182 22.79 2 93.8 400.9 22 2 0 1 16.567 33.134 0.185 21.83 2 32.9 47.1 23 0 2 1 16.679 33.358 0.186 21.51 4 33.4 95.6 24 1 2 0 17.001 34.002 0.19 20.64 4 29.5 71.6 25 1 2 -1 17.129 34.258 0.191 20.3 4 40.8 135.2 26 1 1 2 17.457 34.915 0.195 19.48 4 97.9 745.7 27 2 0 -3 17.589 35.178 0.196 19.16 2 13.4 6.8 28 0 0 3 17.629 35.259 0.197 19.07 2 29.6 33.5 29 1 1 -3 18.075 36.149 0.201 18.05 4 22.3 36.0 30 2 1 1 18.373 36.745 0.205 17.42 4 56.7 223.9 31 3 0 -1 18.733 37.466 0.208 16.69 2 1.3 0.1 32 1 2 1 18.872 37.744 0.21 16.42 4 57.5 216.6 33 3 0 -2 19.084 38.168 0.212 16.02 2 8.6 2.4 34 1 2 -2 19.221 38.441 0.214 15.77 4 23.3 34.3 35 2 1 -3 19.311 38.622 0.215 15.6 4 59.2 218.7 36 0 1 3 19.348 38.697 0.215 15.54 4 19.3 23.1 37 0 2 2 19.638 39.276 0.218 15.03 4 20.1 24.2 38 2 2 -1 20.067 40.134 0.223 14.33 4 12.1 8.4 39 3 0 0 20.248 40.495 0.225 14.05 2 38.2 41.0 40 3 1 -1 20.373 40.745 0.226 13.85 4 26.0 37.3 41 3 1 -2 20.7 41.4 0.229 13.37 4 19.9 21.1 42 2 2 0 20.741 41.482 0.23 13.31 4 78.2 325.3 43 2 0 2 21.113 42.227 0.234 12.79 2 35.9 32.9 44 2 2 -2 21.17 42.341 0.234 12.71 4 40.8 84.6 45 3 0 -3 21.222 42.445 0.235 12.64 2 40.9 42.2 46 1 0 3 21.291 42.583 0.236 12.55 2 58.7 86.3 47 3 1 0 21.792 43.584 0.241 11.91 4 24.7 29.1 48 1 0 -4 22.023 44.046 0.243 11.64 2 17.8 7.3 49 1 2 2 22.312 44.624 0.246 11.3 4 0.8 0.0 50 2 0 -4 22.364 44.729 0.247 11.24 2 77.0 133.3 51 2 1 2 22.61 45.219 0.25 10.97 4 3.1 0.4 52 3 1 -3 22.713 45.426 0.251 10.85 4 16.9 12.3 53 1 1 3 22.778 45.556 0.251 10.78 4 0.6 0.0 54 1 2 -3 22.818 45.636 0.252 10.74 4 96.2 397.0 55 2 2 1 23.065 46.13 0.254 10.48 4 0.6 0.0 56 3 0 1 23.326 46.651 0.257 10.22 2 66.1 89.3 57 1 1 -4 23.473 46.946 0.259 10.07 4 37.3 56.0 58 2 1 -4 23.798 47.596 0.262 9.76 4 24.3 23.1 59 0 0 4 23.816 47.633 0.262 9.75 2 35.4 24.4 60 2 2 -3 23.851 47.701 0.262 9.72 4 33.9 44.6 61 0 2 3 23.882 47.764 0.263 9.69 4 17.0 11.1 62 0 3 1 24.548 49.096 0.27 9.1 4 12.0 5.2 63 3 1 1 24.716 49.432 0.271 8.96 4 14.2 7.2 64 3 2 -1 24.754 49.508 0.272 8.93 4 36.0 46.2 65 3 0 -4 24.771 49.542 0.272 8.91 2 8.0 1.1 66 1 3 0 24.784 49.567 0.272 8.9 4 17.6 11.0 67 1 3 -1 24.878 49.755 0.273 8.83 4 1.0 0.0 68 3 2 -2 25.036 50.071 0.275 8.7 4 21.3 15.8 69 0 1 4 25.187 50.373 0.276 8.58 4 7.9 2.2 70 4 0 -2 25.266 50.532 0.277 8.52 2 100.8 173.2 71 4 0 -1 25.649 51.297 0.281 8.24 2 13.8 3.2 72 3 2 0 25.984 51.969 0.284 8.0 4 2.2 0.1 73 3 1 -4 26.104 52.208 0.286 7.91 4 75.2 178.9 74 1 3 1 26.195 52.389 0.287 7.85 4 22.6 16.0 75 4 0 -3 26.376 52.753 0.288 7.73 2 48.5 36.3 76 2 0 3 26.464 52.928 0.289 7.67 2 33.7 17.4 77 1 3 -2 26.465 52.931 0.289 7.67 4 19.4 11.6 78 4 1 -2 26.581 53.162 0.29 7.59 4 0.1 0.0 79 2 2 2 26.704 53.407 0.292 7.51 4 6.4 1.2 80 0 3 2 26.792 53.584 0.293 7.46 4 20.5 12.6 81 3 2 -3 26.795 53.59 0.293 7.45 4 30.0 26.8 82 1 2 3 26.853 53.706 0.293 7.42 4 32.8 31.9 83 4 1 -1 26.95 53.901 0.294 7.36 4 12.7 4.7 84 2 3 -1 27.131 54.262 0.296 7.25 4 63.2 115.8 85 1 0 4 27.424 54.848 0.299 7.07 2 32.1 14.5 86 1 2 -4 27.471 54.942 0.299 7.04 4 29.8 25.1 87 4 0 0 27.48 54.96 0.3 7.04 2 81.9 94.4 88 3 0 2 27.567 55.135 0.3 6.99 2 3.2 0.1 89 4 1 -3 27.654 55.308 0.301 6.94 4 7.2 1.4 90 2 3 0 27.67 55.34 0.301 6.93 4 6.7 1.2 91 2 1 3 27.739 55.478 0.302 6.89 4 24.6 16.6 92 2 2 -4 27.761 55.523 0.302 6.88 4 6.9 1.3 93 2 0 -5 27.876 55.753 0.304 6.81 2 18.7 4.8 94 2 3 -2 28.017 56.034 0.305 6.74 4 18.0 8.7 95 1 0 -5 28.206 56.412 0.307 6.63 2 9.2 1.1 96 3 2 1 28.588 57.175 0.311 6.44 4 118.4 360.6 97 1 1 4 28.67 57.34 0.311 6.39 4 45.2 52.3 98 4 1 0 28.724 57.449 0.312 6.37 4 11.3 3.3 99 3 1 2 28.809 57.618 0.313 6.32 4 8.6 1.9 100 4 0 -4 28.859 57.718 0.313 6.3 2 74.7 70.2 101 1 3 2 28.954 57.909 0.314 6.25 4 84.8 179.8 102 0 2 4 29.014 58.028 0.315 6.22 4 34.7 30.0 103 2 1 -5 29.11 58.219 0.316 6.18 4 14.8 5.4 104 3 0 -5 29.365 58.73 0.318 6.06 2 35.4 15.2 105 1 3 -3 29.376 58.752 0.318 6.05 4 15.6 5.9 106 1 1 -5 29.43 58.861 0.319 6.03 4 14.6 5.2 107 2 3 1 29.583 59.165 0.32 5.96 4 32.6 25.4 108 3 2 -4 29.85 59.701 0.323 5.84 4 35.2 28.9 109 4 1 -4 30.066 60.132 0.325 5.75 4 16.4 6.2 110 2 3 -3 30.246 60.492 0.327 5.67 4 37.8 32.3 111 0 3 3 30.273 60.546 0.327 5.66 4 21.4 10.3 112 4 2 -2 30.288 60.575 0.327 5.65 4 63.2 90.3 113 0 0 5 30.315 60.631 0.328 5.64 2 27.3 8.4 114 3 1 -5 30.56 61.119 0.33 5.54 4 27.9 17.2 115 4 0 1 30.584 61.168 0.33 5.53 2 19.4 4.1 116 4 2 -1 30.627 61.255 0.331 5.51 4 14.1 4.4 117 3 3 -1 31.019 62.038 0.335 5.36 4 15.6 5.2 118 3 3 -2 31.262 62.524 0.337 5.27 4 9.5 1.9 119 4 2 -3 31.278 62.556 0.337 5.26 4 5.5 0.6 120 2 2 3 31.356 62.713 0.338 5.23 4 5.9 0.7 121 0 1 5 31.489 62.977 0.339 5.19 4 28.2 16.5 122 4 1 1 31.751 63.503 0.342 5.09 4 11.0 2.5 123 3 3 0 32.087 64.175 0.345 4.98 4 13.8 3.8 124 5 0 -2 32.207 64.414 0.346 4.94 2 22.0 4.8 125 1 2 4 32.223 64.445 0.346 4.93 4 12.5 3.1 126 4 2 0 32.273 64.547 0.347 4.91 4 11.7 2.7 127 3 2 2 32.352 64.705 0.347 4.89 4 21.9 9.4 128 2 0 4 32.444 64.889 0.348 4.86 2 41.9 17.1 129 0 4 0 32.503 65.006 0.349 4.84 2 154.0 229.4 130 4 0 -5 32.514 65.029 0.349 4.84 2 13.6 1.8 131 5 0 -3 32.603 65.207 0.35 4.81 2 3.9 0.1 132 2 2 -5 32.633 65.267 0.35 4.8 4 6.1 0.7 133 3 0 3 32.706 65.411 0.351 4.78 2 52.8 26.6 134 2 3 2 32.72 65.439 0.351 4.77 4 1.1 0.0 135 3 3 -3 32.8 65.6 0.352 4.75 4 15.9 4.8 136 1 3 3 32.851 65.703 0.352 4.73 4 0.4 0.0 137 1 2 -5 32.934 65.868 0.353 4.7 4 89.5 150.5 138 5 0 -1 33.098 66.195 0.354 4.66 2 38.0 13.4 139 0 4 1 33.144 66.288 0.355 4.64 4 0.5 0.0 140 1 4 0 33.339 66.677 0.357 4.58 4 8.8 1.4 141 5 1 -2 33.343 66.686 0.357 4.58 4 24.0 10.5 142 1 3 -4 33.4 66.8 0.357 4.57 4 18.2 6.1 143 1 4 -1 33.417 66.833 0.357 4.56 4 9.5 1.7 144 4 2 -4 33.531 67.063 0.359 4.53 4 0.6 0.0 145 2 1 4 33.576 67.152 0.359 4.52 4 20.2 7.4 146 4 1 -5 33.645 67.29 0.36 4.5 4 17.9 5.7 147 2 3 -4 33.659 67.318 0.36 4.49 4 14.4 3.7 148 5 1 -3 33.732 67.464 0.36 4.47 4 0.9 0.0 149 3 1 3 33.833 67.666 0.361 4.44 4 8.9 1.4 150 3 2 -5 33.997 67.994 0.363 4.4 4 42.6 31.9 151 1 0 5 34.006 68.011 0.363 4.4 2 23.9 5.0 152 2 0 -6 34.009 68.018 0.363 4.4 2 78.7 54.4 153 5 1 -1 34.218 68.437 0.365 4.34 4 36.9 23.7 154 5 0 -4 34.263 68.527 0.365 4.33 2 5.8 0.3 155 3 3 1 34.4 68.801 0.367 4.29 4 8.6 1.3 156 1 4 1 34.522 69.044 0.368 4.26 4 4.2 0.3 157 1 4 -2 34.752 69.504 0.37 4.2 4 4.6 0.3 158 4 0 2 34.769 69.538 0.37 4.2 2 22.8 4.4 159 0 3 4 34.785 69.571 0.37 4.2 4 2.2 0.1 160 3 0 -6 34.802 69.604 0.37 4.19 2 4.6 0.2 161 1 0 -6 34.852 69.703 0.371 4.18 2 27.1 6.1 162 0 2 5 34.877 69.753 0.371 4.17 4 1.7 0.0 163 0 4 2 35.031 70.062 0.373 4.14 4 11.7 2.3 164 1 1 5 35.112 70.225 0.373 4.12 4 18.0 5.4 165 2 1 -6 35.116 70.232 0.373 4.12 4 26.9 11.9 166 4 2 1 35.126 70.252 0.373 4.11 4 8.6 1.2 167 5 0 0 35.226 70.452 0.374 4.09 2 1.0 0.0 168 2 4 -1 35.322 70.644 0.375 4.07 4 15.2 3.8 169 5 1 -4 35.366 70.733 0.376 4.06 4 13.1 2.8 170 3 3 -4 35.546 71.092 0.377 4.02 4 72.2 83.6 171 2 4 0 35.787 71.575 0.38 3.96 4 25.8 10.5 172 4 1 2 35.865 71.73 0.38 3.95 4 19.6 6.0 173 3 1 -6 35.898 71.795 0.381 3.94 4 62.3 61.1 174 4 3 -2 35.946 71.891 0.381 3.93 4 1.6 0.0 175 1 1 -6 35.947 71.893 0.381 3.93 4 8.9 1.2 176 2 4 -2 36.089 72.179 0.382 3.9 4 5.1 0.4 177 4 3 -1 36.258 72.515 0.384 3.87 4 18.9 5.5 178 5 1 0 36.316 72.632 0.384 3.85 4 63.8 62.8 179 5 2 -2 36.646 73.292 0.387 3.79 4 6.1 0.6 180 4 3 -3 36.857 73.714 0.389 3.75 4 12.4 2.3 181 2 2 4 36.87 73.739 0.389 3.74 4 88.9 118.4 182 1 4 2 36.911 73.822 0.39 3.74 4 23.9 8.5 183 2 3 3 36.93 73.86 0.39 3.73 4 26.5 10.5 184 4 2 -5 36.936 73.871 0.39 3.73 4 32.7 15.9 185 5 2 -3 37.02 74.039 0.391 3.72 4 3.7 0.2 186 5 0 -5 37.108 74.216 0.392 3.7 2 35.1 9.1 187 3 2 3 37.116 74.233 0.392 3.7 4 61.1 55.1 188 4 0 -6 37.184 74.367 0.392 3.69 2 16.0 1.9 189 0 0 6 37.28 74.56 0.393 3.67 2 4.8 0.2 190 1 4 -3 37.284 74.567 0.393 3.67 4 70.2 72.3 191 2 4 1 37.467 74.935 0.395 3.63 4 25.5 9.4 192 5 2 -1 37.487 74.974 0.395 3.63 4 10.6 1.6 193 1 3 4 37.734 75.468 0.397 3.59 4 49.1 34.6 194 4 3 0 37.781 75.563 0.398 3.58 4 11.1 1.8 195 3 3 2 37.855 75.71 0.398 3.57 4 13.4 2.5 196 2 4 -3 38.06 76.12 0.4 3.53 4 5.9 0.5 197 0 4 3 38.084 76.168 0.4 3.53 4 19.7 5.5 198 2 3 -5 38.118 76.235 0.401 3.52 4 15.7 3.5 199 5 1 -5 38.177 76.354 0.401 3.52 4 16.9 4.0 200 4 1 -6 38.252 76.504 0.402 3.5 4 2.7 0.1 201 0 1 6 38.348 76.695 0.403 3.49 4 5.9 0.5 202 1 2 5 38.35 76.7 0.403 3.49 4 50.1 35.0 203 2 2 -6 38.353 76.706 0.403 3.49 4 55.0 42.1 204 1 3 -5 38.399 76.798 0.403 3.48 4 11.4 1.8 205 5 0 1 38.504 77.007 0.404 3.46 2 56.7 22.2 206 5 2 -4 38.596 77.191 0.405 3.45 4 29.1 11.7 207 3 0 4 38.652 77.304 0.405 3.44 2 8.9 0.5 208 3 4 -1 38.756 77.512 0.406 3.43 4 6.5 0.6 209 4 3 -4 38.96 77.921 0.408 3.4 4 18.4 4.6 210 3 4 -2 38.976 77.952 0.408 3.39 4 7.9 0.9 211 4 2 2 39.079 78.158 0.409 3.38 4 29.1 11.4 212 2 0 5 39.08 78.16 0.409 3.38 2 4.9 0.2 213 3 2 -6 39.11 78.221 0.409 3.37 4 7.1 0.7 214 1 2 -6 39.158 78.316 0.41 3.37 4 14.8 3.0 215 3 3 -5 39.4 78.799 0.412 3.33 4 24.6 8.1 216 5 2 0 39.517 79.033 0.413 3.32 4 26.6 9.4 217 5 1 1 39.561 79.121 0.413 3.31 4 3.8 0.2 218 3 1 4 39.708 79.415 0.415 3.29 4 19.7 5.1 219 3 4 0 39.728 79.456 0.415 3.29 4 32.2 13.6 220 6 0 -3 39.809 79.618 0.416 3.28 2 33.5 7.4 221 4 0 3 39.927 79.854 0.417 3.26 2 0.7 0.0 222 6 0 -2 39.965 79.93 0.417 3.26 2 3.1 0.1 223 2 1 5 40.133 80.265 0.418 3.24 4 11.2 1.6 224 0 3 5 40.234 80.468 0.419 3.23 4 29.2 11.0 225 2 4 2 40.309 80.618 0.42 3.22 4 14.6 2.8 226 3 4 -3 40.383 80.767 0.421 3.21 4 16.8 3.6 227 1 4 3 40.431 80.861 0.421 3.2 4 28.0 10.0 228 4 3 1 40.471 80.943 0.421 3.2 4 0.5 0.0 229 2 0 -7 40.829 81.657 0.424 3.16 2 9.1 0.5 230 6 0 -4 40.837 81.674 0.424 3.16 2 39.7 9.9 231 6 1 -3 40.857 81.714 0.425 3.15 4 86.2 93.7 232 1 4 -4 40.938 81.877 0.425 3.14 4 11.3 1.6 233 4 1 3 40.974 81.949 0.426 3.14 4 59.6 44.6 234 6 1 -2 41.012 82.024 0.426 3.14 4 3.3 0.1 235 5 0 -6 41.057 82.114 0.426 3.13 2 16.0 1.6 236 3 0 -7 41.058 82.116 0.426 3.13 2 8.5 0.5 237 2 4 -4 41.179 82.358 0.427 3.12 4 47.7 28.4 238 1 0 6 41.198 82.396 0.428 3.12 2 1.6 0.0 239 6 0 -1 41.302 82.604 0.428 3.11 2 18.9 2.2 240 5 2 -5 41.333 82.666 0.429 3.1 4 94.6 111.0 241 4 2 -6 41.407 82.813 0.429 3.1 4 2.5 0.1 242 0 2 6 41.5 83.001 0.43 3.09 4 26.6 8.7 243 2 1 -7 41.871 83.742 0.433 3.05 4 6.0 0.4 244 3 4 1 41.872 83.744 0.433 3.05 4 50.5 31.1 245 6 1 -4 41.879 83.759 0.433 3.05 4 40.9 20.4 246 5 3 -2 41.928 83.855 0.434 3.04 4 19.0 4.4 247 5 1 -6 42.098 84.197 0.435 3.03 4 24.6 7.3 248 3 1 -7 42.099 84.199 0.435 3.03 4 20.9 5.3 249 1 0 -7 42.137 84.273 0.435 3.03 2 12.4 0.9 250 2 3 4 42.143 84.287 0.436 3.03 4 22.3 6.0 251 4 3 -5 42.207 84.414 0.436 3.02 4 11.6 1.6 252 0 4 4 42.234 84.468 0.436 3.02 4 20.4 5.0 253 1 1 6 42.239 84.477 0.436 3.02 4 1.8 0.0 254 5 3 -3 42.288 84.576 0.437 3.01 4 3.3 0.1 255 6 1 -1 42.343 84.685 0.437 3.01 4 1.0 0.0 256 3 3 3 42.382 84.763 0.438 3.0 4 9.1 1.0 257 5 2 1 42.693 85.385 0.44 2.98 4 2.6 0.1 258 5 3 -1 42.741 85.481 0.441 2.97 4 36.3 15.7 259 0 5 1 42.783 85.566 0.441 2.97 4 9.7 1.1 260 4 0 -7 42.82 85.641 0.441 2.97 2 4.5 0.1 261 3 2 4 42.837 85.675 0.441 2.97 4 27.6 9.0 262 5 0 2 42.87 85.74 0.442 2.96 2 5.0 0.1 263 3 4 -4 42.952 85.905 0.442 2.96 4 5.0 0.3 264 1 5 0 42.962 85.924 0.442 2.96 4 12.2 1.8 265 6 0 -5 43.032 86.064 0.443 2.95 2 31.7 5.9 266 1 5 -1 43.034 86.068 0.443 2.95 4 8.1 0.8 267 1 1 -7 43.174 86.348 0.444 2.94 4 8.0 0.7 268 2 2 5 43.257 86.514 0.445 2.93 4 19.1 4.3 269 4 4 -2 43.332 86.665 0.445 2.93 4 70.2 57.6 270 1 3 5 43.579 87.157 0.447 2.91 4 17.5 3.6 271 2 3 -6 43.582 87.164 0.447 2.91 4 27.6 8.9 272 4 4 -1 43.63 87.26 0.448 2.91 4 11.8 1.6 273 6 0 0 43.801 87.603 0.449 2.9 2 23.8 3.3 274 5 3 -4 43.818 87.637 0.449 2.9 4 16.9 3.3 275 4 1 -7 43.856 87.712 0.45 2.89 4 43.4 21.8 276 5 1 2 43.906 87.811 0.45 2.89 4 36.2 15.1 277 6 2 -3 43.973 87.946 0.451 2.89 4 1.4 0.0 278 1 5 1 44.06 88.119 0.451 2.88 4 11.6 1.6 279 6 1 -5 44.067 88.135 0.451 2.88 4 18.0 3.7 280 4 2 3 44.089 88.179 0.452 2.88 4 30.6 10.8 281 6 2 -2 44.127 88.253 0.452 2.88 4 19.2 4.2 282 4 4 -3 44.204 88.408 0.453 2.87 4 37.4 16.0 283 2 4 3 44.274 88.548 0.453 2.87 4 24.7 7.0 284 1 5 -2 44.275 88.55 0.453 2.87 4 6.8 0.5 285 4 3 2 44.291 88.582 0.453 2.87 4 14.7 2.5 286 3 3 -6 44.322 88.643 0.454 2.86 4 63.2 45.7 287 1 3 -6 44.368 88.736 0.454 2.86 4 15.4 2.7 288 0 5 2 44.537 89.074 0.455 2.85 4 10.9 1.4 289 5 3 0 44.72 89.44 0.457 2.84 4 60.4 41.5 290 2 5 -1 44.811 89.621 0.457 2.84 4 68.1 52.6 291 6 1 0 44.836 89.671 0.458 2.84 4 0.3 0.0 292 0 0 7 44.964 89.928 0.459 2.83 2 2.1 0.0 293 2 2 -7 44.979 89.958 0.459 2.83 4 15.9 2.9 294 6 2 -4 44.987 89.975 0.459 2.83 4 21.4 5.2 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 0 0 6.624 13.249 6.67719 46.7 4.4 4.5 5.6 2 1 0 -1 6.93 13.861 6.38371 85.7 8.1 8.2 5.6 3 1 1 0 10.199 20.398 4.35013 135.4 12.8 12.9 5.6 4 1 1 -1 10.403 20.806 4.26581 17.8 1.7 1.7 5.6 5 1 0 -2 10.967 21.934 4.04883 13.4 1.3 1.3 5.6 6 0 0 2 11.648 23.297 3.81507 42.2 4.0 4.0 5.6 7 2 0 -1 12.322 24.645 3.60939 40.7 3.8 3.9 5.6 8 1 1 1 12.985 25.969 3.42821 64.9 6.1 6.1 5.6 9 2 0 0 13.339 26.679 3.33859 167.0 15.8 15.8 5.6 10 1 1 -2 13.468 26.935 3.30741 54.3 5.1 5.1 5.6 11 0 1 2 14.035 28.07 3.17627 51.5 4.9 4.9 5.6 12 2 1 -1 14.606 29.212 3.0546 1057.6 100.0 100.0 5.6 13 0 2 0 15.585 31.17 2.867 557.3 52.7 52.6 5.6 14 2 1 -2 16.033 32.067 2.78888 60.0 5.7 5.7 5.6 15 1 0 -3 16.24 32.48 2.75432 400.9 37.9 37.8 5.6 16 2 0 1 16.567 33.134 2.70145 47.1 4.5 4.4 5.6 17 0 2 1 16.679 33.358 2.6838 95.6 9.0 9.0 5.7 18 1 2 0 17.001 34.002 2.63442 71.6 6.8 6.7 5.7 19 1 2 -1 17.129 34.258 2.61535 135.2 12.8 12.7 5.7 20 1 1 2 17.457 34.915 2.56762 745.7 70.5 70.2 5.7 21 0 0 3 17.629 35.259 2.54338 33.5 3.2 3.1 5.7 22 1 1 -3 18.075 36.149 2.48274 36.0 3.4 3.4 5.7 23 2 1 1 18.373 36.745 2.44382 223.9 21.2 21.0 5.7 24 1 2 1 18.872 37.744 2.38141 216.6 20.5 20.3 5.7 25 1 2 -2 19.221 38.441 2.33979 34.3 3.2 3.2 5.7 26 2 1 -3 19.311 38.622 2.32925 218.7 20.7 20.5 5.7 27 0 1 3 19.348 38.697 2.32493 23.1 2.2 2.2 5.7 28 0 2 2 19.638 39.276 2.29196 24.2 2.3 2.3 5.7 29 3 0 0 20.248 40.495 2.22573 41.0 3.9 3.8 5.7 30 3 1 -1 20.373 40.745 2.21266 37.3 3.5 3.5 5.7 31 3 1 -2 20.7 41.4 2.17916 21.1 2.0 2.0 5.7 32 2 2 0 20.741 41.482 2.17507 325.3 30.8 30.4 5.7 33 2 0 2 21.113 42.227 2.13838 32.9 3.1 3.1 5.7 34 2 2 -2 21.17 42.341 2.13291 84.6 8.0 7.9 5.7 35 3 0 -3 21.222 42.445 2.1279 42.2 4.0 3.9 5.7 36 1 0 3 21.291 42.583 2.12134 86.3 8.2 8.1 5.7 37 3 1 0 21.792 43.584 2.0749 29.1 2.8 2.7 5.7 38 2 0 -4 22.364 44.729 2.02442 133.3 12.6 12.4 5.7 39 3 1 -3 22.713 45.426 1.99496 12.3 1.2 1.1 5.7 40 1 2 -3 22.818 45.636 1.98624 397.0 37.5 36.9 5.7 41 3 0 1 23.326 46.651 1.94537 89.3 8.4 8.3 5.7 42 1 1 -4 23.473 46.946 1.93383 56.0 5.3 5.2 5.7 43 0 0 4 23.816 47.633 1.90754 47.5 4.5 4.4 5.7 44 2 2 -3 23.851 47.701 1.90498 44.6 4.2 4.1 5.7 45 0 2 3 23.882 47.764 1.90261 11.1 1.1 1.0 5.7 46 3 2 -1 24.754 49.508 1.8396 47.4 4.5 4.4 5.7 47 1 3 0 24.784 49.567 1.83753 11.0 1.0 1.0 5.7 48 3 2 -2 25.036 50.071 1.82021 15.8 1.5 1.5 5.7 49 4 0 -2 25.266 50.532 1.8047 173.2 16.4 16.0 5.8 50 3 1 -4 26.104 52.208 1.75062 178.9 16.9 16.5 5.8 51 1 3 1 26.195 52.389 1.745 16.0 1.5 1.5 5.8 52 4 0 -3 26.376 52.753 1.73382 36.3 3.4 3.3 5.8 53 2 0 3 26.464 52.928 1.7285 29.0 2.7 2.7 5.8 54 3 2 -3 26.795 53.59 1.70869 39.3 3.7 3.6 5.8 55 1 2 3 26.853 53.706 1.70529 31.9 3.0 2.9 5.8 56 2 3 -1 27.131 54.262 1.68912 115.8 10.9 10.7 5.8 57 1 0 4 27.424 54.848 1.67244 14.5 1.4 1.3 5.8 58 4 0 0 27.48 54.96 1.6693 119.5 11.3 11.0 5.8 59 2 1 3 27.739 55.478 1.65494 17.9 1.7 1.6 5.8 60 3 2 1 28.588 57.175 1.60977 360.6 34.1 33.1 5.8 61 1 1 4 28.67 57.34 1.60554 52.3 4.9 4.8 5.8 62 4 0 -4 28.859 57.718 1.59593 70.2 6.6 6.4 5.8 63 1 3 2 28.954 57.909 1.59111 179.8 17.0 16.5 5.8 64 0 2 4 29.014 58.028 1.58814 30.0 2.8 2.7 5.8 65 3 0 -5 29.365 58.73 1.57082 21.1 2.0 1.9 5.8 66 2 3 1 29.583 59.165 1.56029 25.4 2.4 2.3 5.8 67 3 2 -4 29.85 59.701 1.54757 28.9 2.7 2.6 5.8 68 2 3 -3 30.246 60.492 1.52919 42.6 4.0 3.9 5.8 69 4 2 -2 30.288 60.575 1.5273 98.7 9.3 9.0 5.8 70 3 1 -5 30.56 61.119 1.515 21.3 2.0 1.9 5.8 71 0 1 5 31.489 62.977 1.4747 16.5 1.6 1.5 5.9 72 2 0 4 32.444 64.889 1.43581 17.1 1.6 1.5 5.9 73 0 4 0 32.503 65.006 1.4335 231.2 21.9 21.0 5.9 74 3 0 3 32.706 65.411 1.42559 26.6 2.5 2.4 5.9 75 1 2 -5 32.934 65.868 1.41681 150.5 14.2 13.6 5.9 76 5 0 -1 33.098 66.195 1.41059 13.4 1.3 1.2 5.9 77 5 1 -2 33.343 66.686 1.40141 11.9 1.1 1.1 5.9 78 2 0 -6 34.009 68.018 1.37716 91.3 8.6 8.2 5.9 79 5 1 -1 34.218 68.437 1.36975 23.7 2.2 2.1 5.9 80 2 1 -6 35.116 70.232 1.33908 18.5 1.7 1.7 5.9 81 3 3 -4 35.546 71.092 1.32498 83.6 7.9 7.5 5.9 82 3 1 -6 35.898 71.795 1.31371 61.1 5.8 5.5 5.9 83 5 1 0 36.316 72.632 1.30063 62.8 5.9 5.6 6.0 84 2 2 4 36.87 73.739 1.28381 120.7 11.4 10.8 6.0 85 4 2 -5 36.936 73.871 1.28184 34.9 3.3 3.1 6.0 86 3 2 3 37.116 74.233 1.27649 64.2 6.1 5.7 6.0 87 1 4 -3 37.284 74.567 1.27159 72.3 6.8 6.4 6.0 88 2 4 1 37.467 74.935 1.26627 11.1 1.0 1.0 6.0 89 1 3 4 37.734 75.468 1.25863 34.6 3.3 3.1 6.0 90 2 2 -6 38.353 76.706 1.24137 77.1 7.3 6.8 6.0 91 5 0 1 38.504 77.007 1.23727 22.2 2.1 2.0 6.0 92 5 2 -4 38.596 77.191 1.23478 11.7 1.1 1.0 6.0 93 4 2 2 39.079 78.158 1.22191 11.6 1.1 1.0 6.0 94 3 4 0 39.728 79.456 1.20517 18.7 1.8 1.7 6.0 95 0 3 5 40.234 80.468 1.19255 11.0 1.0 1.0 6.0 96 6 1 -3 40.857 81.714 1.17749 103.6 9.8 9.1 6.1 97 4 1 3 40.974 81.949 1.17471 44.6 4.2 3.9 6.1 98 2 4 -4 41.179 82.358 1.1699 28.4 2.7 2.5 6.1 99 5 2 -5 41.333 82.666 1.16632 111.0 10.5 9.7 6.1 100 3 4 1 41.872 83.744 1.15403 51.5 4.9 4.5 6.1 101 5 1 -6 42.098 84.197 1.14898 12.6 1.2 1.1 6.1 102 5 3 -1 42.741 85.481 1.13497 15.7 1.5 1.4 6.1 103 4 4 -2 43.332 86.665 1.12248 57.6 5.4 5.0 6.1 104 2 3 -6 43.582 87.164 1.11734 12.5 1.2 1.1 6.2 105 4 1 -7 43.856 87.712 1.11176 21.8 2.1 1.9 6.2 106 5 1 2 43.906 87.811 1.11076 15.1 1.4 1.3 6.2 107 4 2 3 44.089 88.179 1.10708 16.1 1.5 1.4 6.2 108 4 4 -3 44.204 88.408 1.10479 16.0 1.5 1.4 6.2 109 3 3 -6 44.322 88.643 1.10247 45.7 4.3 3.9 6.2 110 5 3 0 44.72 89.44 1.0947 41.5 3.9 3.6 6.2 111 2 5 -1 44.811 89.621 1.09296 52.6 5.0 4.5 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) |