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 *** *********************** PARABUTLERITE 1, f-hohmannite FeSO(4)OH.2H(2)O Orthorhombic P nma Z = 8 Pnma 17 .5 .1988 Ref.Str.: Borene Y. (1970) * Bull. Soc. Fr. Miner. Crist., 93, 185-189 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 20.13 alpha = 90.0 b = 7.38 beta = 90.0 c = 7.22 gamma = 90.0 Unit cell volume (cub. angs.) = 1072.6 Molar volume ( cub.cm/mol.) = 80.76 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1247 0.9999 0.7885 0.0 Fe = 1.00 2 0.1226 0.25 0.4236 0.0 S = 1.00 3 0.1269 0.75 0.1587 0.0 S = 1.00 4 0.1383 0.0877 0.5344 0.0 O = 1.00 5 0.1142 0.9116 0.0479 0.0 O = 1.00 6 0.0226 0.0105 0.7671 0.0 O = 1.00 7 0.2265 0.9866 0.8209 0.0 O = 1.00 8 0.1644 0.25 0.2617 0.0 O = 1.00 9 0.0517 0.25 0.3833 0.0 O = 1.00 10 0.0824 0.75 0.316 0.0 O = 1.00 11 0.197 0.75 0.2099 0.0 O = 1.00 12 0.1254 0.25 0.8814 0.0 O = 1.00 13 0.1231 0.75 0.6957 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1247 0.9999 0.7885 2 2 0.1226 0.25 0.4236 3 3 0.1269 0.75 0.1587 4 4 0.1383 0.0877 0.5344 5 5 0.1142 0.9116 0.0479 6 6 0.0226 0.0105 0.7671 7 7 0.2265 0.9866 0.8209 8 8 0.1644 0.25 0.2617 9 9 0.0517 0.25 0.3833 10 10 0.0824 0.75 0.316 11 11 0.197 0.75 0.2099 12 12 0.1254 0.25 0.8814 13 13 0.1231 0.75 0.6957 14 1 0.3753 0.0001 0.2885 15 2 0.3774 0.75 0.9236 16 3 0.3731 0.25 0.6587 17 4 0.3617 0.9123 0.0344 18 5 0.3858 0.0884 0.5479 19 6 0.4774 0.9895 0.2671 20 7 0.2735 0.0134 0.3209 21 8 0.3356 0.75 0.7617 22 9 0.4483 0.75 0.8833 23 10 0.4176 0.25 0.816 24 11 0.303 0.25 0.7099 25 12 0.3746 0.75 0.3814 26 13 0.3769 0.25 0.1957 27 1 0.3753 0.4999 0.2885 28 4 0.3617 0.5877 0.0344 29 5 0.3858 0.4116 0.5479 30 6 0.4774 0.5105 0.2671 31 7 0.2735 0.4866 0.3209 32 1 0.1247 0.5001 0.7885 33 4 0.1383 0.4123 0.5344 34 5 0.1142 0.5884 0.0479 35 6 0.0226 0.4895 0.7671 36 7 0.2265 0.5134 0.8209 37 1 0.6247 0.0 0.7115 38 2 0.6226 0.25 0.0764 39 3 0.6269 0.75 0.3413 40 4 0.6383 0.0877 0.9656 41 5 0.6142 0.9116 0.4521 42 6 0.5226 0.0105 0.7329 43 7 0.7265 0.9866 0.6791 44 8 0.6644 0.25 0.2383 45 9 0.5517 0.25 0.1167 46 10 0.5824 0.75 0.184 47 11 0.697 0.75 0.2901 48 12 0.6254 0.25 0.6186 49 13 0.6231 0.75 0.8043 50 1 0.8753 0.0001 0.2115 51 2 0.8774 0.75 0.5764 52 3 0.8731 0.25 0.8413 53 4 0.8617 0.9123 0.4656 54 5 0.8858 0.0884 0.9521 55 6 0.9774 0.9895 0.2329 56 7 0.7735 0.0134 0.1791 57 8 0.8356 0.75 0.7383 58 9 0.9483 0.75 0.6167 59 10 0.9176 0.25 0.684 60 11 0.803 0.25 0.7901 61 12 0.8746 0.75 0.1186 62 13 0.8769 0.25 0.3043 63 1 0.8753 0.4999 0.2115 64 4 0.8617 0.5877 0.4656 65 5 0.8858 0.4116 0.9521 66 6 0.9774 0.5105 0.2329 67 7 0.7735 0.4866 0.1791 68 1 0.6247 0.5001 0.7115 69 4 0.6383 0.4123 0.9656 70 5 0.6142 0.5884 0.4521 71 6 0.5226 0.4895 0.7329 72 7 0.7265 0.5134 0.6791 X-ray density (g/cm cub.) = 2.47 MU (1/cm) = 115.174 Mass attenuation coefficient (cm**2/g) = 46.535 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe 2.592 6 1.9648 4 1.9942 5 2.0626 6 2.0649 7 1.9639 12 1.9625 13 2 S 1.98 4 1.4746 4 1.4403 8 1.4566 9 1.4746 4 3 S 1.98 4 1.4586 5 1.4465 10 1.4587 11 1.4586 5 4 O 3.264 9 2.9278 6 2.8263 7 2.3637 8 2.3799 9 3.1566 10 2.7891 12 2.7679 13 3.1755 7 2.3955 4 5 O 3.264 9 2.836 6 2.8465 7 3.105 8 2.362 10 2.3598 11 2.7808 12 2.8144 13 2.3852 5 3.1142 6 6 O 3.264 7 2.9278 4 2.836 5 2.8438 12 2.838 13 3.1142 5 2.6669 9 2.8199 10 7 O 3.264 7 2.8263 4 2.8465 5 2.848 12 2.8633 13 3.1755 4 2.8381 8 2.6062 11 8 O 3.264 8 2.3637 4 3.105 5 2.4326 9 2.8558 12 2.8381 7 2.8381 7 2.3637 4 3.105 5 9 O 3.264 5 2.3799 4 2.4326 8 2.3799 4 2.6669 6 2.6669 6 10 O 3.264 8 3.1566 4 2.362 5 2.4308 11 2.8612 13 3.1566 4 2.362 5 2.8199 6 2.8199 6 11 O 3.264 5 2.3598 5 2.4308 10 2.6062 7 2.6062 7 2.3598 5 12 O 3.264 9 2.7891 4 2.7808 5 2.8438 6 2.848 7 2.8558 8 2.7891 4 2.7808 5 2.8438 6 2.848 7 13 O 3.264 9 2.7679 4 2.8144 5 2.838 6 2.8633 7 2.8612 10 2.7679 4 2.8144 5 2.838 6 2.8633 7 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 2 0 0 5.099 10.197 0.05 250.26 2 1.4 0.1 2 1 0 1 7.563 15.126 0.074 112.51 4 11.5 5.2 3 2 1 0 8.644 17.287 0.084 85.61 4 0.6 0.0 4 2 0 1 8.77 17.54 0.085 83.1 4 108.1 337.9 5 0 1 1 9.981 19.961 0.097 63.67 4 35.2 27.4 6 4 0 0 10.238 20.476 0.099 60.4 2 389.9 1595.8 7 1 1 1 10.307 20.614 0.1 59.57 8 88.8 326.5 8 3 0 1 10.485 20.97 0.102 57.48 4 32.0 20.5 9 2 1 1 11.231 22.462 0.109 49.83 8 4.8 0.8 10 4 1 0 12.423 24.846 0.12 40.35 4 2.4 0.1 11 4 0 1 12.512 25.025 0.121 39.74 4 5.6 0.4 12 3 1 1 12.63 25.259 0.122 38.97 8 72.2 141.1 13 0 2 0 14.028 28.057 0.136 31.2 2 67.7 24.8 14 0 0 2 14.346 28.692 0.139 29.75 2 225.8 263.7 15 4 1 1 14.374 28.748 0.139 29.63 8 22.3 10.3 16 1 0 2 14.58 29.159 0.141 28.74 4 76.0 57.8 17 5 0 1 14.737 29.473 0.142 28.09 4 12.7 1.6 18 2 2 0 14.962 29.924 0.144 27.19 4 1.7 0.0 19 2 0 2 15.262 30.523 0.147 26.06 4 4.1 0.2 20 6 0 0 15.462 30.925 0.149 25.34 2 2.4 0.0 21 1 2 1 16.011 32.023 0.154 23.5 8 71.3 83.1 22 1 1 2 16.223 32.447 0.156 22.84 8 108.1 185.8 23 3 0 2 16.341 32.682 0.157 22.49 4 42.6 14.2 24 5 1 1 16.366 32.732 0.158 22.42 8 52.6 43.1 25 2 2 1 16.64 33.281 0.16 21.62 8 282.1 1196.7 26 2 1 2 16.845 33.691 0.162 21.05 8 79.3 92.0 27 6 1 0 17.029 34.059 0.164 20.56 4 1.9 0.0 28 6 0 1 17.097 34.193 0.164 20.39 4 102.6 74.6 29 4 2 0 17.492 34.985 0.168 19.39 4 28.4 5.4 30 3 2 1 17.644 35.289 0.169 19.03 8 14.0 2.6 31 4 0 2 17.754 35.508 0.17 18.78 4 28.5 5.3 32 3 1 2 17.839 35.679 0.171 18.58 8 83.0 89.0 33 6 1 1 18.541 37.082 0.178 17.07 8 19.6 4.6 34 4 2 1 18.972 37.944 0.182 16.23 8 9.6 1.0 35 4 1 2 19.156 38.311 0.183 15.89 8 1.4 0.0 36 5 0 2 19.438 38.877 0.186 15.38 4 40.0 8.5 37 7 0 1 19.561 39.121 0.187 15.17 4 3.2 0.1 38 0 2 2 20.281 40.562 0.194 13.99 4 116.3 65.8 39 1 2 2 20.454 40.909 0.195 13.73 8 64.5 39.7 40 5 2 1 20.572 41.143 0.196 13.56 8 42.7 17.2 41 5 1 2 20.743 41.486 0.198 13.31 8 65.9 40.2 42 8 0 0 20.822 41.645 0.199 13.19 2 344.1 271.6 43 7 1 1 20.859 41.718 0.199 13.14 8 34.2 10.7 44 2 2 2 20.967 41.935 0.2 12.99 8 37.5 12.7 45 6 2 0 21.12 42.241 0.201 12.78 4 2.5 0.0 46 6 0 2 21.344 42.688 0.203 12.48 4 22.6 2.2 47 3 2 2 21.8 43.601 0.208 11.9 8 32.4 8.7 48 2 3 0 21.981 43.963 0.209 11.68 4 1.3 0.0 49 1 0 3 21.981 43.963 0.209 11.68 4 98.8 39.6 50 8 1 0 22.059 44.119 0.21 11.59 4 84.9 29.0 51 8 0 1 22.114 44.227 0.21 11.53 4 9.4 0.4 52 6 2 1 22.398 44.795 0.213 11.2 8 78.4 47.9 53 2 0 3 22.466 44.932 0.214 11.12 4 159.1 97.9 54 6 1 2 22.558 45.115 0.214 11.02 8 40.1 12.3 55 0 3 1 22.59 45.179 0.215 10.99 4 5.1 0.1 56 1 3 1 22.749 45.497 0.216 10.81 8 29.0 6.3 57 4 2 2 22.926 45.852 0.218 10.63 8 26.9 5.3 58 0 1 3 23.012 46.024 0.219 10.54 4 2.5 0.0 59 1 1 3 23.169 46.337 0.22 10.38 8 3.2 0.1 60 2 3 1 23.221 46.441 0.22 10.32 8 26.7 5.1 61 3 0 3 23.256 46.512 0.221 10.29 4 138.4 68.5 62 8 1 1 23.295 46.591 0.221 10.25 8 11.6 1.0 63 7 0 2 23.432 46.864 0.222 10.11 4 36.7 4.7 64 2 1 3 23.634 47.268 0.224 9.92 8 19.0 2.5 65 4 3 0 23.873 47.747 0.226 9.69 4 22.4 1.7 66 3 3 1 23.991 47.983 0.227 9.59 8 20.4 2.8 67 5 2 2 24.313 48.625 0.23 9.3 8 35.6 8.2 68 4 0 3 24.329 48.658 0.23 9.29 4 77.4 19.4 69 3 1 3 24.395 48.79 0.231 9.23 8 37.7 9.1 70 7 2 1 24.415 48.83 0.231 9.21 8 12.5 1.0 71 7 1 2 24.565 49.13 0.232 9.09 8 65.2 26.8 72 9 0 1 24.75 49.5 0.234 8.93 4 88.3 24.2 73 4 3 1 25.04 50.08 0.237 8.7 8 13.2 1.1 74 4 1 3 25.431 50.863 0.24 8.4 8 36.4 7.7 75 8 2 0 25.484 50.968 0.241 8.36 4 143.0 59.4 76 5 0 3 25.658 51.316 0.242 8.23 4 22.8 1.5 77 8 0 2 25.677 51.355 0.242 8.21 4 80.2 18.4 78 9 1 1 25.839 51.679 0.244 8.1 8 54.0 16.4 79 6 2 2 25.931 51.863 0.244 8.03 8 10.0 0.6 80 1 3 2 26.247 52.493 0.247 7.81 8 75.3 30.8 81 5 3 1 26.343 52.687 0.248 7.75 8 32.3 5.6 82 10 0 0 26.381 52.762 0.248 7.72 2 0.1 0.0 83 1 2 3 26.484 52.967 0.249 7.66 8 84.2 37.7 84 8 2 1 26.599 53.197 0.25 7.58 8 8.8 0.4 85 2 3 2 26.672 53.344 0.251 7.53 8 58.5 17.9 86 5 1 3 26.721 53.442 0.251 7.5 8 12.2 0.8 87 8 1 2 26.74 53.479 0.252 7.49 8 21.7 2.5 88 6 3 0 26.8 53.599 0.252 7.45 4 2.0 0.0 89 2 2 3 26.906 53.813 0.253 7.38 8 105.7 57.4 90 6 0 3 27.219 54.438 0.256 7.19 4 118.7 35.3 91 3 3 2 27.371 54.742 0.257 7.1 8 75.8 28.4 92 10 1 0 27.424 54.848 0.257 7.07 4 0.5 0.0 93 10 0 1 27.47 54.941 0.258 7.04 4 222.5 121.2 94 3 2 3 27.601 55.202 0.259 6.97 8 35.9 6.2 95 7 2 2 27.757 55.514 0.26 6.88 8 43.7 9.1 96 6 3 1 27.877 55.755 0.261 6.81 8 27.5 3.6 97 9 0 2 28.063 56.126 0.263 6.71 4 39.0 3.5 98 6 1 3 28.241 56.482 0.265 6.62 8 24.7 2.8 99 4 3 2 28.329 56.659 0.265 6.57 8 39.4 7.1 100 10 1 1 28.486 56.972 0.267 6.49 8 40.5 7.4 101 4 2 3 28.555 57.109 0.267 6.45 8 18.2 1.5 102 9 2 1 28.932 57.864 0.27 6.26 8 48.9 10.4 103 7 0 3 28.989 57.978 0.271 6.24 4 103.6 23.3 104 0 4 0 29.0 57.999 0.271 6.23 2 351.0 133.4 105 9 1 2 29.065 58.131 0.272 6.2 8 57.8 14.4 106 2 4 0 29.53 59.06 0.276 5.98 4 3.3 0.0 107 5 3 2 29.532 59.064 0.276 5.98 8 31.1 4.0 108 7 3 1 29.621 59.243 0.276 5.94 8 33.2 4.5 109 0 0 4 29.706 59.411 0.277 5.9 2 95.4 9.3 110 5 2 3 29.751 59.502 0.277 5.88 8 31.2 4.0 111 8 2 2 29.769 59.537 0.278 5.87 8 143.3 83.9 112 1 0 4 29.837 59.674 0.278 5.84 4 98.2 19.6 113 7 1 3 29.971 59.943 0.279 5.79 8 37.4 5.6 114 1 4 1 30.156 60.311 0.281 5.71 8 4.6 0.1 115 2 0 4 30.229 60.457 0.281 5.68 4 6.4 0.1 116 11 0 1 30.28 60.561 0.282 5.65 4 0.6 0.0 117 10 2 0 30.408 60.817 0.283 5.6 4 2.9 0.0 118 2 4 1 30.545 61.089 0.284 5.55 8 87.2 29.3 119 8 3 0 30.564 61.127 0.284 5.54 4 12.0 0.3 120 10 0 2 30.581 61.162 0.284 5.53 4 18.6 0.7 121 1 1 4 30.803 61.605 0.286 5.44 8 9.9 0.4 122 3 0 4 30.875 61.749 0.287 5.42 4 59.4 6.6 123 8 0 3 30.95 61.9 0.287 5.39 4 9.0 0.2 124 6 3 2 30.962 61.924 0.288 5.38 8 31.4 3.7 125 4 4 0 31.088 62.176 0.289 5.33 4 160.3 47.6 126 6 2 3 31.175 62.35 0.289 5.3 8 40.4 6.0 127 3 4 1 31.187 62.374 0.289 5.3 8 38.9 5.6 128 2 1 4 31.187 62.374 0.289 5.3 8 2.8 0.0 129 11 1 1 31.238 62.476 0.29 5.28 8 41.3 6.2 130 0 3 3 31.328 62.656 0.291 5.24 4 66.2 8.0 131 10 2 1 31.406 62.812 0.291 5.22 8 182.5 120.8 132 1 3 3 31.455 62.911 0.292 5.2 8 40.7 6.0 133 10 1 2 31.533 63.066 0.292 5.17 8 49.0 8.6 134 8 3 1 31.559 63.117 0.293 5.16 8 10.7 0.4 135 4 0 4 31.766 63.533 0.294 5.09 4 49.7 4.4 136 3 1 4 31.822 63.644 0.295 5.07 8 25.3 2.3 137 2 3 3 31.835 63.671 0.295 5.06 8 5.1 0.1 138 8 1 3 31.896 63.792 0.295 5.04 8 29.3 3.0 139 9 2 2 31.953 63.906 0.296 5.02 8 51.6 9.3 140 4 4 1 32.074 64.147 0.297 4.98 8 11.8 0.5 141 12 0 0 32.223 64.445 0.298 4.93 2 280.1 67.3 142 3 3 3 32.463 64.926 0.3 4.85 8 28.1 2.7 143 7 3 2 32.604 65.209 0.301 4.81 8 59.5 11.8 144 4 1 4 32.699 65.398 0.302 4.78 8 25.1 2.1 145 7 2 3 32.812 65.623 0.303 4.74 8 11.3 0.4 146 5 0 4 32.893 65.786 0.304 4.72 4 23.9 0.9 147 0 4 2 32.987 65.974 0.304 4.69 4 245.4 98.1 148 9 0 3 33.089 66.179 0.305 4.66 4 115.1 21.5 149 1 4 2 33.111 66.221 0.305 4.65 8 88.2 25.1 150 12 1 0 33.149 66.297 0.306 4.64 4 37.7 2.3 151 12 0 1 33.19 66.379 0.306 4.63 4 4.0 0.0 152 5 4 1 33.195 66.389 0.306 4.63 8 15.3 0.8 153 11 0 2 33.229 66.458 0.306 4.62 4 21.1 0.7 154 4 3 3 33.331 66.663 0.307 4.59 8 42.7 5.8 155 2 4 2 33.481 66.961 0.308 4.54 8 4.5 0.1 156 0 2 4 33.481 66.961 0.308 4.54 4 152.9 36.9 157 6 4 0 33.592 67.184 0.309 4.51 4 2.5 0.0 158 1 2 4 33.603 67.207 0.309 4.51 8 182.6 104.5 159 9 3 1 33.677 67.354 0.31 4.49 8 8.7 0.2 160 5 1 4 33.809 67.619 0.311 4.45 8 35.2 3.8 161 2 2 4 33.971 67.941 0.312 4.41 8 59.2 10.7 162 9 1 3 34.003 68.006 0.313 4.4 8 0.8 0.0 163 11 2 1 34.019 68.038 0.313 4.39 8 26.4 2.1 164 3 4 2 34.092 68.185 0.313 4.37 8 69.8 14.8 165 12 1 1 34.102 68.204 0.313 4.37 8 17.8 1.0 166 11 1 2 34.141 68.282 0.314 4.36 8 70.4 15.0 167 6 0 4 34.244 68.487 0.315 4.33 4 51.6 4.0 168 10 2 2 34.302 68.603 0.315 4.32 8 0.3 0.0 169 5 3 3 34.431 68.863 0.316 4.29 8 45.6 6.2 170 8 3 2 34.447 68.895 0.316 4.28 8 51.2 7.8 171 6 4 1 34.539 69.079 0.317 4.26 8 86.7 22.3 172 3 2 4 34.578 69.157 0.317 4.25 8 105.5 32.9 173 8 2 3 34.649 69.298 0.318 4.23 8 10.3 0.3 174 4 4 2 34.941 69.881 0.32 4.16 8 120.5 42.0 175 10 3 0 35.04 70.08 0.321 4.14 4 8.0 0.1 176 6 1 4 35.143 70.286 0.322 4.11 8 17.4 0.9 177 10 0 3 35.4 70.8 0.324 4.05 4 189.4 50.5 178 4 2 4 35.421 70.842 0.324 4.05 8 105.2 31.2 179 6 3 3 35.754 71.508 0.327 3.97 8 27.8 2.1 180 7 0 4 35.808 71.616 0.327 3.96 4 70.4 6.8 181 12 2 0 35.854 71.708 0.327 3.95 4 64.3 5.7 182 10 3 1 35.97 71.94 0.328 3.93 8 29.4 2.4 183 12 0 2 36.013 72.026 0.329 3.92 4 76.1 7.9 184 5 4 2 36.018 72.035 0.329 3.92 8 12.4 0.4 185 7 4 1 36.098 72.197 0.329 3.9 8 32.9 2.9 186 13 0 1 36.212 72.425 0.33 3.87 4 41.0 2.3 187 10 1 3 36.287 72.574 0.331 3.86 8 14.4 0.6 188 9 3 2 36.483 72.965 0.332 3.82 8 33.9 3.1 189 5 2 4 36.492 72.984 0.332 3.82 8 112.0 33.3 190 9 2 3 36.68 73.359 0.334 3.78 8 47.2 5.9 191 7 1 4 36.691 73.381 0.334 3.78 8 24.9 1.6 192 12 2 1 36.776 73.551 0.335 3.76 8 1.8 0.0 193 11 2 2 36.813 73.627 0.335 3.76 8 56.5 8.3 194 12 1 2 36.893 73.787 0.336 3.74 8 10.8 0.3 195 8 4 0 36.953 73.906 0.336 3.73 4 176.6 40.5 196 13 1 1 37.091 74.182 0.337 3.7 8 47.1 5.7 197 7 3 3 37.292 74.583 0.339 3.67 8 3.3 0.0 198 6 4 2 37.317 74.633 0.339 3.66 8 19.9 1.0 199 8 0 4 37.579 75.158 0.341 3.62 4 57.8 4.2 200 2 5 0 37.769 75.539 0.342 3.58 4 0.5 0.0 201 1 4 3 37.769 75.539 0.342 3.58 8 75.9 14.3 202 6 2 4 37.785 75.57 0.342 3.58 8 0.1 0.0 203 8 4 1 37.864 75.729 0.343 3.57 8 6.9 0.1 204 11 0 3 37.881 75.763 0.343 3.56 4 134.1 22.3 205 1 3 4 38.042 76.083 0.344 3.54 8 1.0 0.0 206 2 4 3 38.119 76.239 0.345 3.52 8 116.9 33.5 207 0 5 1 38.209 76.419 0.346 3.51 4 15.7 0.3 208 1 5 1 38.326 76.651 0.347 3.49 8 47.0 5.4 209 2 3 4 38.391 76.782 0.347 3.48 8 15.8 0.6 210 1 0 5 38.391 76.782 0.347 3.48 4 100.1 12.1 211 11 3 1 38.437 76.874 0.348 3.47 8 2.7 0.0 212 8 1 4 38.447 76.893 0.348 3.47 8 20.9 1.1 213 14 0 0 38.468 76.936 0.348 3.47 2 0.4 0.0 214 2 5 1 38.674 77.348 0.349 3.44 8 12.1 0.4 215 3 4 3 38.7 77.401 0.35 3.43 8 89.6 19.2 216 10 3 2 38.706 77.413 0.35 3.43 8 46.2 5.1 217 2 0 5 38.739 77.478 0.35 3.43 4 37.5 1.7 218 11 1 3 38.747 77.493 0.35 3.43 8 2.6 0.0 219 7 4 2 38.832 77.663 0.351 3.41 8 58.4 8.1 220 10 2 3 38.899 77.799 0.351 3.4 8 76.3 13.8 221 13 0 2 38.943 77.885 0.351 3.4 4 30.3 1.1 222 3 3 4 38.971 77.941 0.352 3.39 8 21.7 1.1 223 8 3 3 39.038 78.077 0.352 3.38 8 24.5 1.4 224 0 1 5 39.137 78.274 0.353 3.37 4 38.5 1.7 225 4 5 0 39.163 78.326 0.353 3.37 4 10.9 0.1 226 3 5 1 39.252 78.505 0.354 3.35 8 33.1 2.6 227 1 1 5 39.253 78.505 0.354 3.35 8 2.4 0.0 228 7 2 4 39.294 78.588 0.354 3.35 8 127.1 37.6 229 3 0 5 39.317 78.634 0.354 3.34 4 71.1 5.9 230 14 1 0 39.329 78.658 0.354 3.34 4 4.5 0.0 231 14 0 1 39.368 78.735 0.355 3.34 4 48.4 2.7 232 12 2 2 39.492 78.985 0.356 3.32 8 112.2 29.1 233 4 4 3 39.509 79.019 0.356 3.32 8 34.0 2.7 234 9 0 4 39.552 79.105 0.356 3.31 4 61.0 4.3 235 2 1 5 39.598 79.197 0.356 3.31 8 5.0 0.1 236 13 2 1 39.686 79.371 0.357 3.3 8 32.5 2.4 237 4 3 4 39.778 79.556 0.358 3.28 8 10.8 0.3 238 13 1 2 39.801 79.602 0.358 3.28 8 88.5 17.8 239 9 4 1 39.833 79.666 0.358 3.28 8 20.1 0.9 240 4 5 1 40.058 80.117 0.36 3.25 8 12.2 0.3 241 4 0 5 40.123 80.245 0.36 3.24 4 30.9 1.1 242 3 1 5 40.173 80.347 0.361 3.23 8 39.8 3.6 243 12 3 0 40.194 80.389 0.361 3.23 4 17.9 0.4 244 14 1 1 40.223 80.447 0.361 3.23 8 21.4 1.0 245 9 1 4 40.407 80.814 0.362 3.21 8 13.9 0.4 246 12 0 3 40.538 81.077 0.363 3.19 4 44.3 2.2 247 5 4 3 40.543 81.086 0.363 3.19 8 40.9 3.7 248 8 4 2 40.558 81.116 0.363 3.19 8 129.1 37.0 249 5 3 4 40.81 81.62 0.365 3.16 8 10.7 0.2 250 4 1 5 40.975 81.949 0.367 3.14 8 49.1 5.3 251 9 3 3 40.991 81.983 0.367 3.14 8 39.1 3.3 252 1 5 2 41.011 82.022 0.367 3.14 8 64.3 9.0 253 8 2 4 41.016 82.031 0.367 3.14 8 127.3 35.4 254 12 3 1 41.084 82.168 0.367 3.13 8 4.2 0.0 255 5 5 1 41.089 82.177 0.367 3.13 8 26.6 1.5 256 10 4 0 41.119 82.238 0.368 3.13 4 5.1 0.0 257 11 3 2 41.121 82.241 0.368 3.13 8 85.6 15.9 258 5 0 5 41.153 82.306 0.368 3.12 4 38.3 1.6 259 11 2 3 41.311 82.622 0.369 3.11 8 61.2 8.1 260 2 5 2 41.353 82.707 0.369 3.1 8 48.7 5.1 261 12 1 3 41.388 82.777 0.37 3.1 8 20.4 0.9 262 6 5 0 41.457 82.914 0.37 3.09 4 3.0 0.0 263 10 0 4 41.727 83.455 0.372 3.06 4 11.5 0.1 264 6 4 3 41.799 83.597 0.373 3.06 8 93.0 18.4 265 1 2 5 41.809 83.619 0.373 3.06 8 81.5 14.1 266 14 2 0 41.885 83.77 0.373 3.05 4 1.5 0.0 267 3 5 2 41.923 83.846 0.373 3.05 8 48.6 5.0 268 5 1 5 42.001 84.001 0.374 3.04 8 18.4 0.7 269 10 4 1 42.005 84.01 0.374 3.04 8 164.1 56.9 270 14 0 2 42.037 84.073 0.374 3.03 4 3.4 0.0 271 6 3 4 42.064 84.128 0.375 3.03 8 12.5 0.3 272 2 2 5 42.151 84.301 0.375 3.02 8 44.9 4.2 273 6 5 1 42.341 84.683 0.377 3.01 8 0.5 0.0 274 13 2 2 42.35 84.701 0.377 3.01 8 35.7 2.7 275 6 0 5 42.405 84.81 0.377 3.0 4 29.6 0.9 276 9 4 2 42.496 84.992 0.378 2.99 8 51.7 5.6 277 10 1 4 42.573 85.146 0.378 2.99 8 9.0 0.2 278 15 0 1 42.682 85.364 0.379 2.98 4 13.5 0.2 279 4 5 2 42.718 85.437 0.379 2.98 8 3.4 0.0 280 3 2 5 42.719 85.437 0.379 2.98 8 62.4 8.1 281 14 2 1 42.768 85.536 0.38 2.97 8 87.6 15.9 282 14 1 2 42.882 85.763 0.38 2.96 8 57.8 6.9 283 9 2 4 42.95 85.9 0.381 2.96 8 140.6 40.7 284 10 3 3 43.152 86.305 0.382 2.94 8 13.4 0.4 285 6 1 5 43.249 86.499 0.383 2.94 8 6.4 0.1 286 7 4 3 43.275 86.55 0.383 2.93 8 61.4 7.7 287 13 0 3 43.384 86.767 0.384 2.93 4 48.4 2.4 288 4 2 5 43.512 87.024 0.385 2.92 8 8.2 0.1 289 15 1 1 43.526 87.051 0.385 2.92 8 45.3 4.2 290 7 3 4 43.539 87.079 0.385 2.91 8 4.7 0.0 291 12 3 2 43.734 87.468 0.386 2.9 8 54.3 5.9 292 5 5 2 43.739 87.477 0.386 2.9 8 46.8 4.4 293 7 5 1 43.816 87.631 0.387 2.9 8 24.3 1.2 294 7 0 5 43.879 87.758 0.387 2.89 4 50.4 2.6 295 0 4 4 43.888 87.776 0.388 2.89 4 29.8 0.9 296 12 2 3 43.923 87.845 0.388 2.89 8 36.7 2.7 297 13 3 1 43.924 87.848 0.388 2.89 8 9.1 0.2 298 1 4 4 44.001 88.003 0.388 2.88 8 22.7 1.0 299 11 0 4 44.11 88.22 0.389 2.88 4 31.3 1.0 300 13 1 3 44.226 88.452 0.39 2.87 8 16.0 0.5 301 2 4 4 44.341 88.682 0.391 2.86 8 5.9 0.1 302 11 4 1 44.386 88.772 0.391 2.86 8 38.2 2.9 303 5 2 5 44.531 89.062 0.392 2.85 8 62.6 7.8 304 8 5 0 44.633 89.267 0.393 2.85 4 54.9 3.0 305 10 4 2 44.648 89.297 0.393 2.85 8 6.8 0.1 306 7 1 5 44.721 89.442 0.393 2.84 8 19.7 0.8 307 3 4 4 44.907 89.813 0.395 2.83 8 0.4 0.0 308 11 1 4 44.952 89.903 0.395 2.83 8 15.9 0.5 309 8 4 3 44.973 89.946 0.395 2.83 8 22.9 1.0 310 6 5 2 44.983 89.967 0.395 2.83 8 31.2 1.9 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 2 0 1 8.77 17.54 5.86668 337.9 21.2 21.2 5.6 2 0 1 1 9.981 19.961 5.16095 27.4 1.7 1.7 5.6 3 4 0 0 10.238 20.476 5.0325 1595.8 100.0 100.0 5.6 4 1 1 1 10.307 20.614 4.99926 326.5 20.5 20.5 5.6 5 3 0 1 10.485 20.97 4.9151 20.5 1.3 1.3 5.6 6 3 1 1 12.63 25.259 4.09087 141.1 8.8 8.8 5.6 7 0 2 0 14.028 28.057 3.69 24.8 1.6 1.5 5.6 8 0 0 2 14.346 28.692 3.61 263.7 16.5 16.4 5.6 9 1 0 2 14.58 29.159 3.55331 57.8 3.6 3.6 5.6 10 1 2 1 16.011 32.023 3.24283 83.1 5.2 5.2 5.6 11 1 1 2 16.223 32.447 3.20154 185.8 11.6 11.5 5.6 12 5 1 1 16.366 32.732 3.17437 57.3 3.6 3.6 5.6 13 2 2 1 16.64 33.281 3.12352 1196.7 75.0 74.2 5.6 14 2 1 2 16.845 33.691 3.08657 92.0 5.8 5.7 5.7 15 6 0 1 17.097 34.193 3.04255 74.6 4.7 4.6 5.7 16 3 1 2 17.839 35.679 2.91973 89.0 5.6 5.5 5.7 17 0 2 2 20.281 40.562 2.58047 65.8 4.1 4.1 5.7 18 1 2 2 20.454 40.909 2.55953 39.7 2.5 2.4 5.7 19 5 2 1 20.572 41.143 2.54558 17.2 1.1 1.1 5.7 20 5 1 2 20.743 41.486 2.52547 40.2 2.5 2.5 5.7 21 8 0 0 20.822 41.645 2.51625 271.6 17.0 16.7 5.7 22 1 0 3 21.981 43.963 2.38965 39.6 2.5 2.4 5.7 23 8 1 0 22.059 44.119 2.38162 29.0 1.8 1.8 5.7 24 6 2 1 22.398 44.795 2.34747 47.9 3.0 2.9 5.7 25 2 0 3 22.466 44.932 2.34068 97.9 6.1 6.0 5.7 26 3 0 3 23.256 46.512 2.26536 68.5 4.3 4.2 5.7 27 4 0 3 24.329 48.658 2.17117 27.6 1.7 1.7 5.7 28 7 1 2 24.565 49.13 2.15157 26.8 1.7 1.6 5.7 29 9 0 1 24.75 49.5 2.1365 24.2 1.5 1.5 5.7 30 8 2 0 25.484 50.968 2.07891 59.4 3.7 3.6 5.8 31 8 0 2 25.677 51.355 2.06428 19.9 1.2 1.2 5.8 32 9 1 1 25.839 51.679 2.05223 16.4 1.0 1.0 5.8 33 1 3 2 26.247 52.493 2.02259 30.8 1.9 1.9 5.8 34 1 2 3 26.484 52.967 2.00578 37.7 2.4 2.3 5.8 35 2 3 2 26.672 53.344 1.99264 17.9 1.1 1.1 5.8 36 2 2 3 26.906 53.813 1.97656 57.4 3.6 3.5 5.8 37 6 0 3 27.219 54.438 1.95556 35.3 2.2 2.1 5.8 38 3 3 2 27.371 54.742 1.94555 28.4 1.8 1.7 5.8 39 10 0 1 27.47 54.941 1.93904 121.2 7.6 7.3 5.8 40 0 4 0 29.0 57.999 1.845 156.7 9.8 9.5 5.8 41 8 2 2 29.769 59.537 1.80154 87.8 5.5 5.3 5.8 42 1 0 4 29.837 59.674 1.79779 19.6 1.2 1.2 5.8 43 2 4 1 30.545 61.089 1.76002 29.6 1.9 1.8 5.8 44 4 4 0 31.088 62.176 1.73225 47.6 3.0 2.9 5.8 45 10 2 1 31.406 62.812 1.71648 120.8 7.6 7.2 5.9 46 12 0 0 32.223 64.445 1.6775 67.3 4.2 4.0 5.9 47 0 4 2 32.987 65.974 1.64287 98.1 6.1 5.8 5.9 48 1 4 2 33.111 66.221 1.63743 46.6 2.9 2.8 5.9 49 0 2 4 33.481 66.961 1.62141 36.9 2.3 2.2 5.9 50 1 2 4 33.603 67.207 1.61618 104.5 6.5 6.2 5.9 51 6 4 1 34.539 69.079 1.5776 22.3 1.4 1.3 5.9 52 3 2 4 34.578 69.157 1.57605 32.9 2.1 1.9 5.9 53 4 4 2 34.941 69.881 1.56176 42.0 2.6 2.5 5.9 54 10 0 3 35.4 70.8 1.54408 81.7 5.1 4.8 5.9 55 5 2 4 36.492 72.984 1.50402 36.4 2.3 2.1 6.0 56 8 4 0 36.953 73.906 1.48789 40.5 2.5 2.4 6.0 57 11 0 3 37.881 75.763 1.4567 22.3 1.4 1.3 6.0 58 2 4 3 38.119 76.239 1.44898 33.5 2.1 2.0 6.0 59 3 4 3 38.7 77.401 1.43057 24.3 1.5 1.4 6.0 60 7 2 4 39.294 78.588 1.41238 43.5 2.7 2.5 6.0 61 12 2 2 39.492 78.985 1.40644 31.8 2.0 1.8 6.0 62 13 1 2 39.801 79.602 1.39733 17.8 1.1 1.0 6.0 63 8 4 2 40.558 81.116 1.37563 42.9 2.7 2.5 6.1 64 8 2 4 41.016 82.031 1.36295 44.4 2.8 2.6 6.1 65 6 4 3 41.799 83.597 1.342 32.5 2.0 1.9 6.1 66 10 4 1 42.005 84.01 1.33662 56.9 3.6 3.3 6.1 67 9 2 4 42.95 85.9 1.31276 40.7 2.5 2.3 6.1 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) |