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 *** *********************** VERSILIAITE 1, DN Fe(6)Sb(6)O(16)S Orthorhombic P bam Z = 2 R =0.072 NR =1289 5 .11 .1990 Ref.Str.: Mellini M., Merlino S. (1979) * Amer. Mineral., 64, 1235-1242 Reserv: See U(ij) in the original Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.492 alpha = 90.0 b = 8.326 beta = 90.0 c = 11.938 gamma = 90.0 Unit cell volume (cub. angs.) = 844.07 Molar volume ( cub.cm/mol.) = 254.21 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.3084 0.3193 0.0 1.2 Fe = 0.75, Sb = 0.25 2 0.0 0.5 0.3752 0.32 Fe = 1.00 3 0.0 0.5 0.1239 0.36 Fe = 0.75, Zn = 0.25 4 0.1711 0.1671 0.245 0.23 Sb = 0.9 , As = 0.1 5 0.3303 0.3292 0.5 0.38 Sb = 0.9 , As = 0.1 6 0.5 0.5 0.0 1.15 S = 0.8 , S = 0.0 7 0.361 0.0993 0.5 0.3 O = 1.00 8 0.4003 0.136 0.2438 0.27 O = 1.00 9 0.3234 0.8176 0.3764 0.93 O = 1.00 10 0.1855 0.3428 0.1357 0.72 O = 1.00 11 0.607 0.8915 0.0 0.66 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.3084 0.3193 0.0 2 2 0.0 0.5 0.3752 3 3 0.0 0.5 0.1239 4 4 0.1711 0.1671 0.245 5 5 0.3303 0.3292 0.5 6 6 0.5 0.5 0.0 7 7 0.361 0.0993 0.5 8 8 0.4003 0.136 0.2438 9 9 0.3234 0.8176 0.3764 10 10 0.1855 0.3428 0.1357 11 11 0.607 0.8915 0.0 12 1 0.6916 0.6807 0.0 13 4 0.8289 0.8329 0.245 14 5 0.6697 0.6708 0.5 15 7 0.639 0.9007 0.5 16 8 0.5997 0.864 0.2438 17 9 0.6766 0.1824 0.3764 18 10 0.8145 0.6572 0.1357 19 11 0.393 0.1085 0.0 20 1 0.1916 0.8193 0.0 21 2 0.5 0.0 0.3752 22 3 0.5 0.0 0.1239 23 4 0.3289 0.6671 0.245 24 5 0.1697 0.8292 0.5 25 6 0.0 0.0 0.0 26 7 0.139 0.5993 0.5 27 8 0.0997 0.636 0.2438 28 9 0.1766 0.3176 0.3764 29 10 0.3145 0.8428 0.1357 30 11 0.893 0.3915 0.0 31 1 0.8084 0.1807 0.0 32 4 0.6711 0.3329 0.245 33 5 0.8303 0.1708 0.5 34 7 0.861 0.4007 0.5 35 8 0.9003 0.364 0.2438 36 9 0.8234 0.6824 0.3764 37 10 0.6855 0.1572 0.1357 38 11 0.107 0.6085 0.0 39 2 0.0 0.5 0.6248 40 3 0.0 0.5 0.8761 41 4 0.1711 0.1671 0.755 42 8 0.4003 0.136 0.7562 43 9 0.3234 0.8176 0.6236 44 10 0.1855 0.3428 0.8643 45 4 0.8289 0.8329 0.755 46 8 0.5997 0.864 0.7562 47 9 0.6766 0.1824 0.6236 48 10 0.8145 0.6572 0.8643 49 2 0.5 0.0 0.6248 50 3 0.5 0.0 0.8761 51 4 0.3289 0.6671 0.755 52 8 0.0997 0.636 0.7562 53 9 0.1766 0.3176 0.6236 54 10 0.3145 0.8428 0.8643 55 4 0.6711 0.3329 0.755 56 8 0.9003 0.364 0.7562 57 9 0.8234 0.6824 0.6236 58 10 0.6855 0.1572 0.8643 X-ray density (g/cm cub.) = 5.34 MU (1/cm) = 1217.0 Mass attenuation coefficient (cm**2/g) = 228.036 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Fe ,Sb 3.264 5 2.2161 6 1.937 10 1.8965 11 2.9535 11 1.937 10 2 Fe 3.144 6 2.0728 7 2.1118 8 2.1344 9 2.0728 7 2.1118 8 2.1344 9 3 Fe ,Zn 3.18 6 2.0529 10 2.0529 10 2.0119 8 1.9569 11 2.0119 8 1.9569 11 4 Sb ,As 3.264 5 1.9636 8 1.9641 10 2.0082 9 3.2367 10 2.8242 8 5 Sb ,As 3.264 4 1.9318 7 2.7742 7 1.9723 9 1.9723 9 6 S ,S 4.368 16 4.2863 8 3.3868 10 3.3839 11 4.2863 8 3.3868 10 3.3839 11 3.6403 10 3.4575 11 3.6403 10 3.4575 11 4.2863 8 3.3868 10 4.2863 8 3.3868 10 3.6403 10 3.6403 10 7 O 3.816 9 3.0918 8 2.7893 9 2.8823 7 3.1367 9 2.8165 9 3.0918 8 2.7893 9 3.1367 9 2.8165 9 8 O 3.816 9 3.0918 7 3.156 9 2.8209 10 2.8277 8 2.8566 9 2.9201 11 2.8984 9 2.8558 10 2.75 10 9 O 3.816 8 2.7893 7 3.156 8 3.1367 7 2.8566 8 2.8165 7 2.8984 8 2.8821 10 2.9511 9 10 O 3.816 10 3.3868 6 2.8209 8 3.0879 11 3.6403 6 2.8558 8 2.8821 9 2.9931 11 2.75 8 2.8218 11 3.24 10 11 O 3.816 11 3.3839 6 2.9201 8 3.0879 10 2.5626 11 3.4575 6 2.9931 10 2.8218 10 2.9201 8 3.0879 10 2.9931 10 2.8218 10 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 0 0 1 4.297 8.594 0.042 353.28 2 27.8 76.7 2 0 0 2 8.618 17.237 0.084 86.13 2 47.1 53.7 3 1 1 0 8.653 17.306 0.084 85.42 4 114.6 629.7 4 1 1 1 9.676 19.352 0.094 67.88 8 6.7 3.4 5 2 0 0 12.161 24.322 0.118 42.19 2 216.4 554.4 6 1 1 2 12.26 24.52 0.119 41.48 8 6.3 1.9 7 0 2 0 12.407 24.815 0.12 40.45 2 190.1 410.3 8 2 0 1 12.92 25.84 0.125 37.15 4 38.9 31.5 9 0 0 3 12.99 25.979 0.126 36.73 2 91.7 86.7 10 0 2 1 13.153 26.306 0.127 35.77 4 50.0 50.2 11 2 1 0 13.678 27.357 0.132 32.92 4 56.8 59.6 12 1 2 0 13.845 27.689 0.134 32.09 4 44.0 34.8 13 2 1 1 14.363 28.725 0.139 29.68 8 60.6 122.4 14 1 2 1 14.522 29.043 0.14 28.99 8 50.1 81.9 15 2 0 2 14.982 29.965 0.145 27.11 4 26.4 10.6 16 0 2 2 15.186 30.372 0.146 26.34 4 54.0 43.1 17 1 1 3 15.693 31.386 0.151 24.54 8 4.9 0.7 18 2 1 2 16.257 32.515 0.156 22.74 8 427.6 4669.6 19 1 2 2 16.4 32.799 0.158 22.32 8 440.9 4871.6 20 0 0 4 17.44 34.879 0.168 19.52 2 442.3 1072.2 21 2 2 0 17.512 35.024 0.168 19.35 4 407.9 1807.4 22 2 0 3 17.942 35.885 0.172 18.35 4 59.8 36.9 23 2 2 1 18.065 36.129 0.173 18.08 8 23.5 11.2 24 0 2 3 18.116 36.233 0.174 17.96 4 46.9 22.2 25 2 1 3 19.042 38.083 0.182 16.1 8 39.1 27.7 26 1 2 3 19.166 38.332 0.184 15.87 8 28.4 14.4 27 3 1 0 19.497 38.993 0.187 15.28 4 345.1 1021.2 28 1 1 4 19.594 39.187 0.187 15.11 8 277.8 1309.3 29 2 2 2 19.643 39.285 0.188 15.03 8 24.7 10.3 30 1 3 0 19.82 39.64 0.19 14.73 4 329.3 896.8 31 3 1 1 20.002 40.005 0.191 14.43 8 41.8 28.3 32 1 3 1 20.319 40.638 0.194 13.94 8 54.1 45.7 33 3 1 2 21.46 42.92 0.205 12.33 8 71.0 69.8 34 2 0 4 21.49 42.979 0.205 12.29 4 397.1 1088.6 35 0 2 4 21.639 43.279 0.206 12.1 4 394.5 1057.8 36 1 3 2 21.759 43.518 0.207 11.96 8 35.7 17.1 37 0 0 5 22.001 44.003 0.209 11.66 2 22.2 1.6 38 2 2 3 22.061 44.121 0.21 11.59 8 11.7 1.8 39 2 1 4 22.443 44.885 0.213 11.15 8 59.0 43.7 40 3 2 0 22.465 44.93 0.214 11.13 4 105.5 69.6 41 1 2 4 22.551 45.103 0.214 11.03 8 166.4 343.0 42 2 3 0 22.646 45.291 0.215 10.93 4 40.0 9.8 43 3 2 1 22.917 45.834 0.218 10.64 8 38.7 17.9 44 2 3 1 23.095 46.189 0.219 10.45 8 17.4 3.6 45 3 1 3 23.727 47.455 0.225 9.83 8 53.7 31.8 46 1 1 5 23.81 47.621 0.226 9.75 8 3.3 0.1 47 1 3 3 24.004 48.008 0.227 9.58 8 69.9 52.5 48 3 2 2 24.233 48.466 0.229 9.37 8 47.3 23.6 49 2 3 2 24.404 48.807 0.231 9.22 8 11.6 1.4 50 4 0 0 24.918 49.836 0.236 8.8 2 85.9 18.2 51 2 2 4 25.131 50.262 0.237 8.63 8 2.7 0.1 52 4 0 1 25.336 50.672 0.239 8.47 4 92.8 40.9 53 0 4 0 25.45 50.899 0.24 8.38 2 154.6 56.2 54 2 0 5 25.454 50.909 0.24 8.38 4 2.4 0.0 55 0 2 5 25.586 51.172 0.241 8.28 4 5.0 0.1 56 4 1 0 25.773 51.545 0.243 8.15 4 121.3 67.3 57 0 4 1 25.862 51.724 0.244 8.08 4 40.7 7.5 58 4 1 1 26.181 52.362 0.247 7.86 8 50.1 22.1 59 1 4 0 26.26 52.519 0.247 7.81 4 36.9 6.0 60 2 1 5 26.297 52.593 0.248 7.78 8 91.4 73.0 61 3 2 3 26.316 52.633 0.248 7.77 8 22.0 4.2 62 1 2 5 26.393 52.786 0.248 7.72 8 75.4 49.3 63 2 3 3 26.477 52.954 0.249 7.66 8 0.1 0.0 64 4 0 2 26.563 53.125 0.25 7.6 4 74.7 23.9 65 3 1 4 26.652 53.303 0.251 7.55 8 86.8 63.8 66 1 4 1 26.663 53.326 0.251 7.54 8 53.3 24.1 67 0 0 6 26.715 53.43 0.251 7.51 2 30.5 2.0 68 3 3 0 26.831 53.661 0.252 7.43 4 286.0 341.2 69 1 3 4 26.906 53.813 0.253 7.38 8 66.7 36.9 70 0 4 2 27.071 54.142 0.254 7.28 4 91.6 34.3 71 3 3 1 27.228 54.456 0.256 7.19 8 44.7 16.1 72 4 1 2 27.381 54.761 0.257 7.1 8 435.0 1508.1 73 1 4 2 27.848 55.696 0.261 6.83 8 424.0 1378.6 74 4 2 0 28.225 56.451 0.264 6.62 4 244.9 223.1 75 1 1 6 28.298 56.596 0.265 6.59 8 7.1 0.4 76 3 3 2 28.397 56.794 0.266 6.53 8 52.3 20.1 77 4 0 3 28.524 57.048 0.267 6.47 4 91.5 30.4 78 2 4 0 28.592 57.185 0.268 6.43 4 280.7 284.5 79 4 2 1 28.61 57.219 0.268 6.42 8 21.1 3.2 80 2 2 5 28.719 57.437 0.269 6.37 8 28.8 5.9 81 2 4 1 28.974 57.947 0.271 6.24 8 2.1 0.0 82 0 4 3 29.01 58.019 0.271 6.23 4 86.6 26.2 83 3 2 4 29.054 58.107 0.271 6.2 8 56.1 22.0 84 2 3 4 29.204 58.408 0.273 6.13 8 24.0 4.0 85 4 1 3 29.305 58.611 0.274 6.09 8 17.5 2.1 86 4 2 2 29.743 59.487 0.277 5.89 8 26.2 4.5 87 1 4 3 29.753 59.506 0.277 5.88 8 16.5 1.8 88 2 0 6 29.766 59.532 0.278 5.88 4 8.5 0.2 89 0 2 6 29.885 59.77 0.279 5.82 4 30.4 3.0 90 2 4 2 30.099 60.197 0.28 5.73 8 12.2 1.0 91 3 1 5 30.115 60.229 0.28 5.72 8 28.2 5.1 92 3 3 3 30.28 60.56 0.282 5.65 8 70.4 31.5 93 1 3 5 30.35 60.7 0.282 5.63 8 46.6 13.7 94 2 1 6 30.528 61.055 0.284 5.55 8 335.1 700.1 95 1 2 6 30.615 61.231 0.285 5.52 8 367.7 837.7 96 4 0 4 31.134 62.268 0.289 5.32 4 328.1 321.3 97 4 2 3 31.577 63.153 0.293 5.15 8 25.5 3.8 98 0 4 4 31.595 63.19 0.293 5.15 4 355.8 365.9 99 0 0 7 31.633 63.266 0.293 5.13 2 100.6 14.6 100 4 1 4 31.876 63.752 0.295 5.05 8 0.6 0.0 101 2 4 3 31.92 63.84 0.296 5.03 8 29.5 4.9 102 4 3 0 32.036 64.072 0.297 4.99 4 35.7 3.6 103 3 4 0 32.235 64.47 0.298 4.93 4 33.1 3.0 104 1 4 4 32.303 64.605 0.299 4.9 8 67.7 25.2 105 3 2 5 32.352 64.705 0.299 4.89 8 28.1 4.3 106 4 3 1 32.393 64.785 0.299 4.88 8 32.0 5.6 107 2 3 5 32.494 64.988 0.3 4.84 8 4.0 0.1 108 5 1 0 32.513 65.026 0.3 4.84 4 41.8 4.8 109 3 4 1 32.59 65.181 0.301 4.81 8 27.4 4.0 110 2 2 6 32.749 65.498 0.302 4.76 8 15.7 1.3 111 3 3 4 32.806 65.612 0.303 4.74 8 646.2 2224.7 112 5 1 1 32.867 65.734 0.303 4.73 8 12.0 0.8 113 1 1 7 33.068 66.136 0.305 4.66 8 19.3 2.0 114 1 5 0 33.187 66.375 0.306 4.63 4 24.5 1.6 115 4 3 2 33.45 66.9 0.308 4.55 8 20.6 2.2 116 1 5 1 33.537 67.075 0.309 4.53 8 3.8 0.1 117 3 4 2 33.645 67.29 0.31 4.5 8 40.5 8.3 118 5 1 2 33.917 67.834 0.312 4.42 8 5.4 0.1 119 3 1 6 34.049 68.098 0.313 4.39 8 69.1 23.5 120 4 2 4 34.049 68.099 0.313 4.39 8 49.0 11.8 121 1 3 6 34.269 68.539 0.315 4.33 8 42.1 8.6 122 4 0 5 34.318 68.636 0.315 4.31 4 47.0 5.4 123 2 4 4 34.38 68.759 0.316 4.3 8 35.3 6.0 124 2 0 7 34.416 68.833 0.316 4.29 4 53.7 6.9 125 0 2 7 34.526 69.052 0.317 4.26 4 65.1 10.1 126 1 5 2 34.577 69.155 0.317 4.25 8 17.9 1.5 127 5 2 0 34.666 69.332 0.318 4.23 4 65.3 10.1 128 0 4 5 34.757 69.513 0.319 4.2 4 27.5 1.8 129 5 2 1 35.009 70.018 0.321 4.14 8 70.4 23.1 130 4 1 5 35.025 70.05 0.321 4.14 8 84.6 33.3 131 2 1 7 35.122 70.244 0.322 4.12 8 17.9 1.5 132 4 3 3 35.178 70.355 0.322 4.1 8 9.9 0.5 133 1 2 7 35.204 70.408 0.322 4.1 8 18.4 1.6 134 2 5 0 35.238 70.477 0.323 4.09 4 75.3 13.0 135 3 4 3 35.368 70.735 0.324 4.06 8 23.5 2.5 136 1 4 5 35.432 70.864 0.324 4.04 8 60.0 16.3 137 2 5 1 35.579 71.158 0.325 4.01 8 63.3 18.0 138 5 1 3 35.634 71.267 0.326 4.0 8 11.1 0.5 139 3 3 5 35.914 71.828 0.328 3.94 8 15.9 1.1 140 5 2 2 36.029 72.059 0.329 3.91 8 256.9 289.9 141 3 2 6 36.158 72.315 0.33 3.89 8 44.6 8.7 142 1 5 3 36.28 72.56 0.331 3.86 8 12.8 0.7 143 2 3 6 36.292 72.584 0.331 3.86 8 13.3 0.8 144 2 5 2 36.593 73.185 0.333 3.8 8 274.6 321.7 145 0 0 8 36.827 73.654 0.335 3.75 2 681.2 488.9 146 4 4 0 36.999 73.998 0.336 3.72 4 251.8 132.4 147 4 2 5 37.11 74.219 0.337 3.7 8 12.1 0.6 148 2 2 7 37.205 74.409 0.338 3.68 8 3.4 0.0 149 4 4 1 37.333 74.667 0.339 3.66 8 5.5 0.1 150 2 4 5 37.428 74.857 0.34 3.64 8 9.5 0.4 151 4 3 4 37.536 75.072 0.341 3.62 8 37.2 5.6 152 5 2 3 37.705 75.41 0.342 3.59 8 44.8 8.1 153 3 4 4 37.722 75.443 0.342 3.59 8 6.3 0.2 154 5 1 4 37.981 75.962 0.344 3.55 8 323.7 417.3 155 4 0 6 38.034 76.067 0.344 3.54 4 57.7 6.6 156 5 3 0 38.129 76.258 0.345 3.52 4 387.7 297.3 157 1 1 8 38.17 76.34 0.345 3.52 8 52.4 10.8 158 2 5 3 38.259 76.518 0.346 3.5 8 30.3 3.6 159 4 4 2 38.329 76.659 0.347 3.49 8 16.0 1.0 160 3 1 7 38.438 76.876 0.348 3.47 8 69.7 19.0 161 0 4 6 38.455 76.91 0.348 3.47 4 63.0 7.7 162 5 3 1 38.46 76.92 0.348 3.47 8 8.1 0.3 163 3 5 0 38.55 77.1 0.348 3.46 4 354.0 243.2 164 1 5 4 38.613 77.226 0.349 3.45 8 287.5 320.0 165 1 3 7 38.648 77.296 0.349 3.44 8 71.4 19.7 166 4 1 6 38.713 77.426 0.35 3.43 8 354.8 485.1 167 3 5 1 38.88 77.759 0.351 3.41 8 23.9 2.2 168 1 4 6 39.106 78.212 0.353 3.37 8 363.4 500.5 169 6 0 0 39.196 78.392 0.353 3.36 2 552.9 288.4 170 2 0 8 39.446 78.891 0.355 3.33 4 134.7 33.9 171 5 3 2 39.447 78.894 0.355 3.33 8 41.7 6.5 172 6 0 1 39.524 79.048 0.356 3.32 4 77.5 11.2 173 0 2 8 39.55 79.1 0.356 3.31 4 119.3 26.5 174 3 3 6 39.571 79.143 0.356 3.31 8 55.4 11.4 175 3 5 2 39.864 79.727 0.358 3.27 8 0.2 0.0 176 6 1 0 39.87 79.739 0.358 3.27 4 20.3 0.8 177 4 4 3 39.972 79.944 0.359 3.26 8 19.0 1.3 178 5 2 4 40.01 80.02 0.359 3.25 8 105.5 40.7 179 2 1 8 40.118 80.236 0.36 3.24 8 39.5 5.7 180 0 6 0 40.134 80.268 0.36 3.24 2 583.4 309.4 181 1 2 8 40.196 80.392 0.361 3.23 8 41.7 6.3 182 6 1 1 40.196 80.393 0.361 3.23 8 32.2 3.8 183 3 2 7 40.46 80.92 0.363 3.2 8 24.3 2.1 184 0 6 1 40.46 80.92 0.363 3.2 4 34.4 2.1 185 4 3 5 40.497 80.993 0.363 3.19 8 12.3 0.5 186 6 0 2 40.504 81.008 0.363 3.19 4 51.8 4.8 187 2 5 4 40.555 81.11 0.363 3.19 8 16.7 1.0 188 2 3 7 40.589 81.179 0.364 3.18 8 15.7 0.9 189 3 4 5 40.678 81.356 0.364 3.17 8 21.5 1.7 190 4 2 6 40.731 81.463 0.365 3.17 8 25.0 2.2 191 1 6 0 40.778 81.556 0.365 3.16 4 73.0 9.4 192 5 1 5 40.932 81.865 0.366 3.15 8 28.9 3.0 193 2 4 6 41.042 82.083 0.367 3.13 8 10.3 0.4 194 5 3 3 41.078 82.155 0.367 3.13 8 26.5 2.5 195 1 6 1 41.103 82.205 0.367 3.13 8 2.2 0.0 196 6 1 2 41.172 82.345 0.368 3.12 8 94.3 31.2 197 0 6 2 41.435 82.87 0.37 3.09 4 85.7 12.7 198 3 5 3 41.491 82.981 0.37 3.09 8 63.6 14.0 199 1 5 5 41.552 83.104 0.371 3.08 8 5.3 0.1 200 6 2 0 41.875 83.749 0.373 3.05 4 98.3 16.6 201 1 6 2 42.075 84.149 0.375 3.03 8 48.5 8.0 202 2 2 8 42.12 84.241 0.375 3.03 8 266.4 241.3 203 6 0 3 42.126 84.252 0.375 3.03 4 102.3 17.8 204 6 2 1 42.198 84.396 0.375 3.02 8 50.5 8.7 205 4 4 4 42.245 84.49 0.376 3.02 8 0.9 0.0 206 4 0 7 42.279 84.559 0.376 3.01 4 98.5 16.4 207 0 0 9 42.402 84.804 0.377 3.0 2 23.6 0.5 208 0 4 7 42.691 85.381 0.379 2.98 4 65.5 7.2 209 2 6 0 42.698 85.395 0.379 2.98 4 129.2 27.9 210 6 1 3 42.79 85.58 0.38 2.97 8 44.7 6.7 211 5 4 0 42.822 85.643 0.38 2.97 4 29.9 1.5 212 5 2 5 42.928 85.856 0.381 2.96 8 78.7 20.6 213 4 1 7 42.943 85.886 0.381 2.96 8 1.9 0.0 214 2 6 1 43.02 86.04 0.381 2.95 8 24.8 2.0 215 0 6 3 43.051 86.102 0.382 2.95 4 75.6 9.5 216 4 5 0 43.053 86.105 0.382 2.95 4 115.4 22.0 217 5 4 1 43.144 86.288 0.382 2.94 8 86.1 24.5 218 6 2 2 43.166 86.332 0.382 2.94 8 41.0 5.6 219 3 1 8 43.319 86.638 0.384 2.93 8 256.2 216.0 220 1 4 7 43.328 86.655 0.384 2.93 8 4.5 0.1 221 5 3 4 43.34 86.681 0.384 2.93 8 206.0 139.6 222 4 5 1 43.375 86.75 0.384 2.93 8 61.0 12.2 223 2 5 5 43.467 86.933 0.385 2.92 8 72.3 17.1 224 1 3 8 43.524 87.048 0.385 2.92 8 246.7 199.3 225 1 6 3 43.687 87.375 0.386 2.9 8 26.5 2.3 226 1 1 9 43.702 87.404 0.386 2.9 8 2.1 0.0 227 3 5 4 43.751 87.501 0.387 2.9 8 151.5 74.7 228 3 3 7 43.785 87.57 0.387 2.9 8 104.7 35.7 229 2 6 2 43.986 87.973 0.388 2.89 8 38.5 4.8 230 4 3 6 44.053 88.106 0.389 2.88 8 20.5 1.4 231 5 4 2 44.11 88.22 0.389 2.88 8 266.8 229.9 232 3 4 6 44.232 88.465 0.39 2.87 8 38.2 4.7 233 4 5 2 44.341 88.681 0.391 2.86 8 312.1 313.3 234 6 0 4 44.382 88.764 0.391 2.86 4 219.6 77.5 235 5 1 6 44.484 88.968 0.392 2.86 8 7.5 0.2 236 6 2 3 44.776 89.551 0.394 2.84 8 50.8 8.2 237 4 2 7 44.928 89.857 0.395 2.83 8 30.9 3.0 238 2 0 9 44.948 89.897 0.395 2.83 4 8.6 0.1 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 0 0 1 4.297 8.594 11.938 76.7 1.6 1.6 5.6 2 0 0 2 8.618 17.237 5.969 53.7 1.1 1.1 5.6 3 1 1 0 8.653 17.306 5.94519 629.7 12.9 13.1 5.6 4 2 0 0 12.161 24.322 4.246 554.4 11.4 11.5 5.6 5 0 2 0 12.407 24.815 4.163 410.3 8.4 8.5 5.6 6 0 0 3 12.99 25.979 3.97933 86.7 1.8 1.8 5.6 7 0 2 1 13.153 26.306 3.93085 50.2 1.0 1.0 5.6 8 2 1 0 13.678 27.357 3.78253 59.6 1.2 1.2 5.6 9 2 1 1 14.363 28.725 3.60586 122.4 2.5 2.5 5.6 10 1 2 1 14.522 29.043 3.56722 81.9 1.7 1.7 5.6 11 2 1 2 16.257 32.515 3.19503 4669.6 95.9 95.9 5.6 12 1 2 2 16.4 32.799 3.16806 4871.6 100.0 100.0 5.6 13 0 0 4 17.44 34.879 2.9845 1072.2 22.0 22.0 5.7 14 2 2 0 17.512 35.024 2.9726 1807.4 37.1 37.0 5.7 15 3 1 0 19.497 38.993 2.68001 1021.2 21.0 20.8 5.7 16 1 1 4 19.594 39.187 2.66728 1309.3 26.9 26.7 5.7 17 1 3 0 19.82 39.64 2.63802 896.8 18.4 18.3 5.7 18 3 1 2 21.46 42.92 2.44489 69.8 1.4 1.4 5.7 19 2 0 4 21.49 42.979 2.44167 1088.6 22.3 22.1 5.7 20 0 2 4 21.639 43.279 2.42557 1057.8 21.7 21.5 5.7 21 3 2 0 22.465 44.93 2.3408 113.2 2.3 2.3 5.7 22 1 2 4 22.551 45.103 2.3323 343.0 7.0 7.0 5.7 23 1 3 3 24.004 48.008 2.19875 52.5 1.1 1.1 5.7 24 0 4 0 25.45 50.899 2.0815 56.3 1.2 1.1 5.8 25 4 1 0 25.773 51.545 2.05718 67.3 1.4 1.4 5.8 26 2 1 5 26.297 52.593 2.01902 77.3 1.6 1.6 5.8 27 1 2 5 26.393 52.786 2.01216 49.3 1.0 1.0 5.8 28 3 1 4 26.652 53.303 1.99404 87.9 1.8 1.8 5.8 29 3 3 0 26.831 53.661 1.98173 341.2 7.0 6.8 5.8 30 4 1 2 27.381 54.761 1.94491 1508.1 31.0 30.2 5.8 31 1 4 2 27.848 55.696 1.91481 1378.6 28.3 27.6 5.8 32 4 2 0 28.225 56.451 1.89127 223.1 4.6 4.5 5.8 33 2 4 0 28.592 57.185 1.869 287.7 5.9 5.7 5.8 34 2 1 6 30.528 61.055 1.76091 700.1 14.4 13.9 5.8 35 1 2 6 30.615 61.231 1.75635 837.7 17.2 16.6 5.8 36 4 0 4 31.134 62.268 1.72996 321.3 6.6 6.4 5.8 37 0 4 4 31.595 63.19 1.70728 369.7 7.6 7.3 5.9 38 3 3 4 32.806 65.612 1.65092 2224.7 45.7 43.9 5.9 39 4 1 5 35.025 70.05 1.55848 56.4 1.2 1.1 5.9 40 5 2 2 36.029 72.059 1.52067 289.9 6.0 5.7 5.9 41 2 5 2 36.593 73.185 1.50046 321.7 6.6 6.3 6.0 42 0 0 8 36.827 73.654 1.49225 488.9 10.0 9.5 6.0 43 4 4 0 36.999 73.998 1.4863 132.4 2.7 2.6 6.0 44 5 1 4 37.981 75.962 1.45345 417.3 8.6 8.1 6.0 45 5 3 0 38.129 76.258 1.44866 297.3 6.1 5.7 6.0 46 3 5 0 38.55 77.1 1.43527 243.2 5.0 4.7 6.0 47 1 5 4 38.613 77.226 1.4333 320.0 6.6 6.2 6.0 48 4 1 6 38.713 77.426 1.43018 485.1 10.0 9.4 6.0 49 1 4 6 39.106 78.212 1.41808 500.5 10.3 9.6 6.0 50 6 0 0 39.196 78.392 1.41533 288.4 5.9 5.6 6.0 51 0 2 8 39.55 79.1 1.40473 49.1 1.0 0.9 6.0 52 0 6 0 40.134 80.268 1.38767 315.0 6.5 6.0 6.0 53 2 2 8 42.12 84.241 1.33364 259.1 5.3 4.9 6.1 54 3 1 8 43.319 86.638 1.30377 355.7 7.3 6.7 6.1 55 1 3 8 43.524 87.048 1.29885 199.3 4.1 3.8 6.1 56 3 5 4 43.751 87.501 1.29347 74.7 1.5 1.4 6.2 57 5 4 2 44.11 88.22 1.28507 229.9 4.7 4.3 6.2 58 4 5 2 44.341 88.681 1.27977 313.3 6.4 5.9 6.2 59 6 0 4 44.382 88.764 1.27882 77.5 1.6 1.5 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) |