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 *** *********************** LEIFITE 2 (Cs,Na)Na(6)[Be(2)Al(3)Si(15)O(39)F(2)].0.63H(2)O Hexagonal P 3(-)m1 Z = 1 R =0.029 NR =837 17 .3 .3 Ref.Str.: E. Sokolova, D.M.C. Huminicki, F.C. Hawthorne L.A. Pautov, E.S. Grew (2002) * Canad. Mineral., 40, 183-182 R: There are U(ij) in the article. D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 14.3608 alpha = 90.0 b = 14.3608 beta = 90.0 c = 4.857 gamma = 120.0 Unit cell volume (cub. angs.) = 867.47 Molar volume ( cub.cm/mol.) = 522.51 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.2168 0.5 0.0 Si = 0.64, Al = 0.33, Zn = 0.03 2 0.0 0.3444 0.0 0.0 Si = 1.00 3 0.4476 0.5524 0.3059 0.0 Si = 1.00 4 0.3333 0.6667 0.366 0.0 Be = 1.00 5 0.7504 0.2496 0.2033 0.0 Na = 1.00 6 0.0 0.0 0.0 0.0 Cs = 0.16, Na = 0.57, K = 0.1 7 0.0 0.0 0.5 0.0 H(2)O = 0.63, H(2)O = 0.0 8 0.1008 0.8992 0.3946 0.0 O = 1.00 9 0.3078 0.2614 0.2486 0.0 O = 1.00 10 0.3595 0.4585 0.1035 0.0 O = 1.00 11 0.5 0.0 0.5 0.0 O = 1.00 12 0.3943 0.6057 0.4821 0.0 O = 1.00 13 0.3333 0.6667 0.0421 0.0 F = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.2168 0.5 2 2 0.0 0.3444 0.0 3 3 0.4476 0.5524 0.3059 4 4 0.3333 0.6667 0.366 5 5 0.7504 0.2496 0.2033 6 6 0.0 0.0 0.0 7 7 0.0 0.0 0.5 8 8 0.1008 0.8992 0.3946 9 9 0.3078 0.2614 0.2486 10 10 0.3595 0.4585 0.1035 11 11 0.5 0.0 0.5 12 12 0.3943 0.6057 0.4821 13 13 0.3333 0.6667 0.0421 14 1 0.7832 0.7832 0.5 15 1 0.2168 0.0 0.5 16 2 0.6556 0.6556 0.0 17 2 0.3444 0.0 0.0 18 3 0.4476 0.8952 0.3059 19 3 0.1048 0.5524 0.3059 20 5 0.7504 0.5008 0.2033 21 5 0.4992 0.2496 0.2033 22 8 0.1008 0.2016 0.3946 23 8 0.7984 0.8992 0.3946 24 9 0.7386 0.0464 0.2486 25 9 0.9536 0.6922 0.2486 26 10 0.5415 0.901 0.1035 27 10 0.099 0.6405 0.1035 28 11 0.0 0.5 0.5 29 11 0.5 0.5 0.5 30 12 0.3943 0.7886 0.4821 31 12 0.2114 0.6057 0.4821 32 1 0.0 0.7832 0.5 33 2 0.0 0.6556 0.0 34 9 0.3078 0.0464 0.2486 35 10 0.3595 0.901 0.1035 36 1 0.7832 0.0 0.5 37 1 0.2168 0.2168 0.5 38 2 0.6556 0.0 0.0 39 2 0.3444 0.3444 0.0 40 9 0.7386 0.6922 0.2486 41 9 0.9536 0.2614 0.2486 42 10 0.5415 0.6405 0.1035 43 10 0.099 0.4585 0.1035 44 3 0.5524 0.4476 0.6941 45 4 0.6667 0.3333 0.634 46 5 0.2496 0.7504 0.7967 47 8 0.8992 0.1008 0.6054 48 9 0.6922 0.7386 0.7514 49 10 0.6405 0.5415 0.8965 50 12 0.6057 0.3943 0.5179 51 13 0.6667 0.3333 0.9579 52 3 0.5524 0.1048 0.6941 53 3 0.8952 0.4476 0.6941 54 5 0.2496 0.4992 0.7967 55 5 0.5008 0.7504 0.7967 56 8 0.8992 0.7984 0.6054 57 8 0.2016 0.1008 0.6054 58 9 0.2614 0.9536 0.7514 59 9 0.0464 0.3078 0.7514 60 10 0.4585 0.099 0.8965 61 10 0.901 0.3595 0.8965 62 12 0.6057 0.2114 0.5179 63 12 0.7886 0.3943 0.5179 64 9 0.6922 0.9536 0.7514 65 10 0.6405 0.099 0.8965 66 9 0.2614 0.3078 0.7514 67 9 0.0464 0.7386 0.7514 68 10 0.4585 0.3595 0.8965 69 10 0.901 0.5415 0.8965 X-ray density (g/cm cub.) = 2.64 MU (1/cm) = 95.852 Mass attenuation coefficient (cm**2/g) = 36.36 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Si ,Al ,Zn 2.796 4 1.6497 8 1.6649 9 1.6496 8 1.6649 9 2 Si 2.268 4 1.59 9 1.6217 10 1.59 9 1.6217 10 3 Si 2.268 4 1.6369 10 1.578 12 1.6087 11 1.6369 10 4 Be 2.208 4 1.6187 12 1.5732 13 1.6174 12 1.6174 12 5 Na 2.976 7 2.8458 9 2.8458 9 2.399 13 2.4444 10 2.4112 12 2.4112 12 2.4445 10 6 Cs ,Na ,K 3.78 8 2.4285 7 2.4285 7 3.1559 8 3.1558 8 3.1558 8 3.1559 8 3.1558 8 3.1558 8 7 H(2)O,H(2)O 3.6 6 2.559 8 2.5589 8 2.5589 8 2.559 8 2.5589 8 2.5589 8 8 O 3.432 7 2.559 7 2.743 9 2.7431 9 2.7083 8 2.7083 8 2.6704 9 2.6705 9 9 O 3.432 8 2.6378 10 2.743 8 3.3753 11 3.0876 9 2.6704 8 2.701 9 2.6765 9 2.5581 10 10 O 3.432 7 2.6378 9 2.6539 12 3.2086 13 2.6331 11 2.6137 10 2.5582 9 2.6599 10 11 O 3.432 10 3.3753 9 2.6331 10 2.6307 12 3.3753 9 2.633 10 3.3753 9 2.6331 10 2.6307 12 3.3753 9 2.633 10 12 O 3.432 7 2.6539 10 3.1145 13 2.6209 13 2.6307 11 2.6264 12 2.6264 12 2.6539 10 13 F 3.396 12 3.2086 10 2.6209 12 3.1145 12 3.2077 10 3.207 10 2.6201 12 3.1138 12 2.6201 12 3.1138 12 3.2072 10 3.2085 10 3.2076 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 1 0 0 3.551 7.102 0.04 518.39 6 14.1 82.2 2 1 1 0 6.158 12.317 0.07 170.82 6 22.0 65.8 3 2 0 0 7.116 14.231 0.08 127.39 6 36.4 134.4 4 0 0 1 9.125 18.25 0.103 76.59 2 15.5 4.9 5 2 1 0 9.431 18.863 0.106 71.56 12 51.1 297.9 6 1 0 -1 9.803 19.605 0.111 66.08 6 29.0 44.3 7 1 0 1 9.803 19.605 0.111 66.08 6 56.0 165.0 8 3 0 0 10.708 21.416 0.121 55.03 6 72.4 230.1 9 1 1 1 11.038 22.077 0.124 51.66 12 29.9 73.8 10 2 0 -1 11.609 23.218 0.131 46.5 6 7.3 2.0 11 2 0 1 11.609 23.218 0.131 46.5 6 43.9 71.6 12 2 2 0 12.389 24.778 0.139 40.58 6 64.1 133.0 13 3 1 0 12.904 25.807 0.145 37.25 12 45.4 122.2 14 2 1 -1 13.182 26.364 0.148 35.61 12 31.3 55.5 15 2 1 1 13.182 26.364 0.148 35.61 12 120.3 821.8 16 3 0 -1 14.14 28.279 0.159 30.68 6 225.1 1239.1 17 3 0 1 14.14 28.279 0.159 30.68 6 1.7 0.1 18 4 0 0 14.344 28.688 0.161 29.76 6 89.8 191.4 19 2 2 1 15.474 30.948 0.173 25.3 12 18.3 13.6 20 3 2 0 15.663 31.325 0.175 24.65 12 10.6 4.4 21 3 1 -1 15.896 31.793 0.178 23.87 12 45.9 80.1 22 3 1 1 15.896 31.793 0.178 23.87 12 4.2 0.7 23 4 1 0 16.489 32.977 0.184 22.06 12 28.7 29.0 24 4 0 -1 17.107 34.214 0.191 20.36 6 36.9 22.1 25 4 0 1 17.107 34.214 0.191 20.36 6 61.4 61.2 26 5 0 0 18.04 36.08 0.201 18.13 6 9.4 1.3 27 3 2 -1 18.247 36.493 0.203 17.68 12 108.5 332.2 28 3 2 1 18.247 36.493 0.203 17.68 12 15.1 6.4 29 0 0 2 18.493 36.985 0.206 17.17 2 68.2 21.2 30 3 3 0 18.773 37.547 0.209 16.61 6 123.5 201.8 31 1 0 -2 18.855 37.71 0.21 16.45 6 19.3 4.9 32 1 0 2 18.855 37.71 0.21 16.45 6 52.6 36.3 33 4 1 -1 18.973 37.946 0.211 16.22 12 36.5 34.5 34 4 1 1 18.973 37.946 0.211 16.22 12 37.0 35.5 35 4 2 0 19.131 38.262 0.213 15.93 12 7.7 1.5 36 1 1 2 19.562 39.125 0.217 15.16 12 15.5 5.8 37 2 0 -2 19.908 39.816 0.221 14.58 6 21.7 5.5 38 2 0 2 19.908 39.816 0.221 14.58 6 22.6 6.0 39 5 1 0 20.172 40.344 0.224 14.16 12 37.7 32.1 40 5 0 -1 20.36 40.721 0.226 13.87 6 141.7 222.3 41 5 0 1 20.36 40.721 0.226 13.87 6 5.0 0.3 42 2 1 -2 20.917 41.834 0.232 13.06 12 40.7 34.5 43 2 1 2 20.917 41.834 0.232 13.06 12 8.9 1.7 44 3 3 1 21.025 42.051 0.233 12.91 12 59.4 72.6 45 4 2 -1 21.351 42.703 0.236 12.47 12 28.6 16.2 46 4 2 1 21.351 42.703 0.236 12.47 12 57.1 64.8 47 3 0 -2 21.568 43.135 0.239 12.19 6 42.8 17.8 48 3 0 2 21.568 43.135 0.239 12.19 6 95.4 88.5 49 6 0 0 21.815 43.63 0.241 11.89 6 19.0 3.4 50 4 3 0 22.132 44.264 0.245 11.51 12 4.2 0.3 51 5 1 -1 22.307 44.613 0.246 11.3 12 2.5 0.1 52 5 1 1 22.307 44.613 0.246 11.3 12 14.8 4.0 53 2 2 2 22.515 45.031 0.249 11.07 12 2.1 0.1 54 5 2 0 22.755 45.509 0.251 10.81 12 7.6 1.0 55 3 1 -2 22.824 45.649 0.252 10.73 12 52.5 47.2 56 3 1 2 22.824 45.649 0.252 10.73 12 28.6 14.0 57 4 0 -2 23.733 47.465 0.261 9.83 6 15.7 1.9 58 4 0 2 23.733 47.465 0.261 9.83 6 58.1 26.4 59 6 0 -1 23.831 47.662 0.262 9.73 6 5.7 0.3 60 6 0 1 23.831 47.662 0.262 9.73 6 136.6 144.8 61 6 1 0 23.962 47.925 0.264 9.61 12 31.3 15.1 62 4 3 -1 24.127 48.254 0.265 9.47 12 10.4 1.6 63 4 3 1 24.127 48.254 0.265 9.47 12 27.1 11.1 64 3 2 -2 24.615 49.23 0.27 9.04 12 3.3 0.2 65 3 2 2 24.615 49.23 0.27 9.04 12 45.4 29.7 66 5 2 -1 24.711 49.422 0.271 8.96 12 9.3 1.2 67 5 2 1 24.711 49.422 0.271 8.96 12 10.7 1.6 68 4 1 -2 25.191 50.381 0.276 8.58 12 40.9 22.9 69 4 1 2 25.191 50.381 0.276 8.58 12 40.1 22.0 70 4 4 0 25.411 50.821 0.279 8.41 6 107.1 77.0 71 5 3 0 25.693 51.386 0.281 8.2 12 26.9 9.4 72 7 0 0 25.693 51.386 0.281 8.2 6 49.3 15.9 73 6 1 -1 25.849 51.698 0.283 8.09 12 58.0 43.4 74 6 1 1 25.849 51.698 0.283 8.09 12 6.5 0.5 75 5 0 -2 26.314 52.628 0.288 7.77 6 56.9 20.0 76 5 0 2 26.314 52.628 0.288 7.77 6 195.2 236.1 77 6 2 0 26.527 53.054 0.29 7.63 12 19.0 4.4 78 3 3 2 26.863 53.726 0.293 7.41 12 18.1 3.9 79 4 2 -2 27.135 54.27 0.296 7.24 12 79.8 73.6 80 4 2 2 27.135 54.27 0.296 7.24 12 22.8 6.0 81 4 4 1 27.224 54.448 0.297 7.19 12 31.2 11.2 82 5 3 -1 27.493 54.987 0.3 7.03 12 19.9 4.4 83 5 3 1 27.493 54.987 0.3 7.03 12 19.0 4.0 84 7 0 -1 27.493 54.987 0.3 7.03 6 23.4 3.1 85 7 0 1 27.493 54.987 0.3 7.03 6 14.1 1.1 86 7 1 0 27.879 55.758 0.304 6.81 12 41.8 18.9 87 5 1 -2 27.939 55.878 0.304 6.78 12 3.2 0.1 88 5 1 2 27.939 55.878 0.304 6.78 12 30.1 9.8 89 6 2 -1 28.291 56.581 0.308 6.59 12 28.6 8.6 90 6 2 1 28.291 56.581 0.308 6.59 12 66.5 46.4 91 0 0 3 28.41 56.82 0.309 6.53 2 15.4 0.4 92 1 0 -3 28.672 57.343 0.311 6.39 6 40.7 8.4 93 1 0 3 28.672 57.343 0.311 6.39 6 47.7 11.6 94 5 4 0 28.929 57.859 0.314 6.26 12 18.5 3.4 95 1 1 3 29.191 58.382 0.317 6.14 12 14.7 2.1 96 6 0 -2 29.247 58.493 0.317 6.11 6 167.9 137.4 97 6 0 2 29.247 58.493 0.317 6.11 6 51.3 12.8 98 6 3 0 29.446 58.891 0.319 6.02 12 47.8 21.9 99 2 0 -3 29.448 58.896 0.319 6.02 6 67.4 21.8 100 2 0 3 29.448 58.896 0.319 6.02 6 19.9 1.9 101 4 3 -2 29.504 59.008 0.32 5.99 12 30.5 8.9 102 4 3 2 29.504 59.008 0.32 5.99 12 21.5 4.4 103 7 1 -1 29.588 59.177 0.321 5.96 12 6.7 0.4 104 7 1 1 29.588 59.177 0.321 5.96 12 14.4 2.0 105 8 0 0 29.702 59.403 0.322 5.9 6 69.6 22.8 106 5 2 -2 30.014 60.028 0.325 5.77 12 68.9 43.7 107 5 2 2 30.014 60.028 0.325 5.77 12 33.8 10.5 108 2 1 -3 30.212 60.424 0.327 5.68 12 26.8 6.5 109 2 1 3 30.212 60.424 0.327 5.68 12 4.9 0.2 110 7 2 0 30.462 60.924 0.329 5.58 12 1.4 0.0 111 5 4 -1 30.602 61.203 0.33 5.52 12 81.8 59.0 112 5 4 1 30.602 61.203 0.33 5.52 12 15.3 2.1 113 3 0 -3 30.715 61.43 0.332 5.48 6 51.8 11.7 114 3 0 3 30.715 61.43 0.332 5.48 6 59.7 15.6 115 6 1 -2 31.019 62.038 0.335 5.36 12 12.2 1.3 116 6 1 2 31.019 62.038 0.335 5.36 12 24.9 5.3 117 6 3 -1 31.101 62.202 0.335 5.33 12 105.6 94.7 118 6 3 1 31.101 62.202 0.335 5.33 12 48.9 20.3 119 8 0 -1 31.349 62.697 0.338 5.24 6 43.2 7.8 120 8 0 1 31.349 62.697 0.338 5.24 6 75.0 23.5 121 2 2 3 31.461 62.921 0.339 5.2 12 20.0 3.3 122 3 1 -3 31.707 63.414 0.341 5.11 12 24.0 4.7 123 3 1 3 31.707 63.414 0.341 5.11 12 10.3 0.9 124 8 1 0 31.95 63.9 0.343 5.02 12 2.5 0.1 125 7 2 -1 32.086 64.172 0.345 4.98 12 24.2 4.7 126 7 2 1 32.086 64.172 0.345 4.98 12 1.2 0.0 127 4 4 2 32.249 64.499 0.346 4.92 12 18.6 2.7 128 5 5 0 32.437 64.875 0.348 4.86 6 102.6 40.8 129 4 0 -3 32.44 64.879 0.348 4.86 6 21.0 1.7 130 4 0 3 32.44 64.879 0.348 4.86 6 131.8 67.3 131 5 3 -2 32.492 64.985 0.349 4.84 12 25.0 4.8 132 5 3 2 32.492 64.985 0.349 4.84 12 3.2 0.1 133 7 0 -2 32.492 64.985 0.349 4.84 6 44.2 7.6 134 7 0 2 32.492 64.985 0.349 4.84 6 49.9 9.6 135 6 4 0 32.68 65.359 0.35 4.78 12 23.6 4.3 136 3 2 -3 33.164 66.328 0.355 4.64 12 23.3 4.0 137 3 2 3 33.164 66.328 0.355 4.64 12 23.2 4.0 138 6 2 -2 33.216 66.431 0.356 4.62 12 36.5 9.8 139 6 2 2 33.216 66.431 0.356 4.62 12 2.1 0.0 140 7 3 0 33.401 66.802 0.357 4.57 12 34.0 8.4 141 8 1 -1 33.534 67.068 0.359 4.53 12 36.9 9.8 142 8 1 1 33.534 67.068 0.359 4.53 12 57.7 24.1 143 4 1 -3 33.642 67.284 0.36 4.5 12 35.1 8.8 144 4 1 3 33.642 67.284 0.36 4.5 12 8.2 0.5 145 9 0 0 33.877 67.755 0.362 4.43 6 151.4 81.0 146 5 5 1 34.01 68.019 0.363 4.4 12 42.6 12.7 147 6 4 -1 34.246 68.492 0.365 4.33 12 34.8 8.4 148 6 4 1 34.246 68.492 0.365 4.33 12 0.9 0.0 149 7 1 -2 34.404 68.809 0.367 4.29 12 26.3 4.7 150 7 1 2 34.404 68.809 0.367 4.29 12 25.9 4.6 151 8 2 0 34.586 69.173 0.368 4.25 12 8.7 0.5 152 5 0 -3 34.589 69.177 0.368 4.25 6 45.0 6.9 153 5 0 3 34.589 69.177 0.368 4.25 6 43.4 6.4 154 7 3 -1 34.952 69.903 0.372 4.16 12 32.2 6.9 155 7 3 1 34.952 69.903 0.372 4.16 12 21.4 3.0 156 3 3 3 35.058 70.115 0.373 4.13 12 136.2 122.1 157 4 2 -3 35.291 70.582 0.375 4.08 12 12.7 1.1 158 4 2 3 35.291 70.582 0.375 4.08 12 4.8 0.1 159 5 4 -2 35.341 70.683 0.375 4.06 12 75.5 37.0 160 5 4 2 35.341 70.683 0.375 4.06 12 47.8 14.8 161 9 0 -1 35.418 70.836 0.376 4.05 6 50.8 8.3 162 9 0 1 35.418 70.836 0.376 4.05 6 62.0 12.4 163 6 3 -2 35.806 71.612 0.38 3.96 12 44.9 12.7 164 6 3 2 35.806 71.612 0.38 3.96 12 130.0 106.7 165 5 1 -3 35.987 71.974 0.381 3.92 12 27.7 4.8 166 5 1 3 35.987 71.974 0.381 3.92 12 14.2 1.3 167 8 0 -2 36.037 72.074 0.382 3.91 6 62.4 12.1 168 8 0 2 36.037 72.074 0.382 3.91 6 35.1 3.8 169 8 2 -1 36.113 72.227 0.383 3.9 12 10.3 0.7 170 8 2 1 36.113 72.227 0.383 3.9 12 5.5 0.2 171 6 5 0 36.216 72.431 0.384 3.87 12 9.5 0.6 172 9 1 0 36.216 72.431 0.384 3.87 12 12.6 1.0 173 7 4 0 36.676 73.351 0.388 3.78 12 40.4 9.9 174 7 2 -2 36.728 73.455 0.388 3.77 12 46.6 13.1 175 7 2 2 36.728 73.455 0.388 3.77 12 41.3 10.3 176 6 0 -3 37.136 74.271 0.392 3.69 6 83.5 20.5 177 6 0 3 37.136 74.271 0.392 3.69 6 5.2 0.1 178 4 3 -3 37.364 74.727 0.394 3.65 12 18.1 1.9 179 4 3 3 37.364 74.727 0.394 3.65 12 1.8 0.0 180 8 3 0 37.589 75.178 0.396 3.61 12 37.4 8.0 181 6 5 -1 37.716 75.431 0.397 3.59 12 68.0 26.5 182 6 5 1 37.716 75.431 0.397 3.59 12 8.5 0.4 183 9 1 -1 37.716 75.431 0.397 3.59 12 54.6 17.0 184 9 1 1 37.716 75.431 0.397 3.59 12 12.6 0.9 185 5 2 -3 37.818 75.637 0.398 3.57 12 9.3 0.5 186 5 2 3 37.818 75.637 0.398 3.57 12 30.4 5.3 187 8 1 -2 38.094 76.188 0.4 3.53 12 66.3 24.8 188 8 1 2 38.094 76.188 0.4 3.53 12 45.0 11.4 189 7 4 -1 38.169 76.338 0.401 3.52 12 33.7 6.4 190 7 4 1 38.169 76.338 0.401 3.52 12 56.3 17.8 191 10 0 0 38.269 76.538 0.402 3.5 6 20.9 1.2 192 5 5 2 38.546 77.092 0.404 3.46 12 11.5 0.7 193 6 1 -3 38.722 77.445 0.406 3.43 12 47.6 12.4 194 6 1 3 38.722 77.445 0.406 3.43 12 8.8 0.4 195 6 4 -2 38.771 77.542 0.406 3.42 12 9.4 0.5 196 6 4 2 38.771 77.542 0.406 3.42 12 21.2 2.5 197 9 2 0 38.945 77.89 0.408 3.4 12 88.0 41.9 198 8 3 -1 39.07 78.14 0.409 3.38 12 75.0 30.3 199 8 3 1 39.07 78.14 0.409 3.38 12 48.3 12.6 200 0 0 4 39.373 78.746 0.412 3.34 2 134.6 16.1 201 7 3 -2 39.445 78.89 0.412 3.33 12 40.4 8.7 202 7 3 2 39.445 78.89 0.412 3.33 12 25.0 3.3 203 1 0 -4 39.597 79.194 0.414 3.31 6 62.1 10.2 204 1 0 4 39.597 79.194 0.414 3.31 6 27.6 2.0 205 10 0 -1 39.742 79.485 0.415 3.29 6 59.5 9.3 206 10 0 1 39.742 79.485 0.415 3.29 6 100.6 26.5 207 4 4 3 39.844 79.687 0.416 3.27 12 67.4 23.7 208 9 0 -2 39.892 79.784 0.416 3.27 6 75.1 14.7 209 9 0 2 39.892 79.784 0.416 3.27 6 102.3 27.3 210 1 1 4 40.044 80.088 0.418 3.25 12 18.2 1.7 211 6 6 0 40.065 80.129 0.418 3.25 6 90.0 21.0 212 5 3 -3 40.067 80.134 0.418 3.25 12 58.5 17.7 213 5 3 3 40.067 80.134 0.418 3.25 12 51.5 13.7 214 7 0 -3 40.067 80.134 0.418 3.25 6 18.3 0.9 215 7 0 3 40.067 80.134 0.418 3.25 6 100.4 26.1 216 2 0 -4 40.267 80.534 0.42 3.22 6 16.7 0.7 217 2 0 4 40.267 80.534 0.42 3.22 6 4.1 0.0 218 7 5 0 40.288 80.575 0.42 3.22 12 28.5 4.2 219 9 2 -1 40.412 80.823 0.421 3.2 12 28.8 4.2 220 9 2 1 40.412 80.823 0.421 3.2 12 15.2 1.2 221 8 2 -2 40.561 81.121 0.422 3.19 12 16.6 1.4 222 8 2 2 40.561 81.121 0.422 3.19 12 9.8 0.5 223 10 1 0 40.733 81.465 0.424 3.17 12 3.1 0.0 224 6 2 -3 40.735 81.47 0.424 3.17 12 30.6 4.7 225 6 2 3 40.735 81.47 0.424 3.17 12 10.0 0.5 226 2 1 -4 40.934 81.868 0.425 3.15 12 41.5 8.6 227 2 1 4 40.934 81.868 0.425 3.15 12 16.4 1.3 228 8 4 0 40.955 81.91 0.425 3.14 12 42.4 9.0 229 3 0 -4 41.378 82.755 0.429 3.1 6 81.8 16.5 230 3 0 4 41.378 82.755 0.429 3.1 6 57.4 8.1 231 6 6 1 41.522 83.043 0.43 3.08 12 14.3 1.0 232 7 5 -1 41.743 83.486 0.432 3.06 12 3.0 0.0 233 7 5 1 41.743 83.486 0.432 3.06 12 70.2 24.1 234 7 1 -3 41.843 83.686 0.433 3.05 12 31.3 4.8 235 7 1 3 41.843 83.686 0.433 3.05 12 22.6 2.5 236 2 2 4 42.041 84.083 0.435 3.03 12 17.6 1.5 237 9 3 0 42.062 84.124 0.435 3.03 12 2.3 0.0 238 6 5 -2 42.112 84.224 0.435 3.03 12 46.5 10.4 239 6 5 2 42.112 84.224 0.435 3.03 12 31.8 4.9 240 9 1 -2 42.112 84.224 0.435 3.03 12 12.4 0.7 241 9 1 2 42.112 84.224 0.435 3.03 12 9.5 0.4 242 10 1 -1 42.185 84.37 0.436 3.02 12 16.9 1.4 243 10 1 1 42.185 84.37 0.436 3.02 12 23.0 2.5 244 3 1 -4 42.262 84.524 0.437 3.01 12 30.1 4.3 245 3 1 4 42.262 84.524 0.437 3.01 12 28.6 3.9 246 8 4 -1 42.406 84.811 0.438 3.0 12 6.9 0.2 247 8 4 1 42.406 84.811 0.438 3.0 12 9.5 0.4 248 7 4 -2 42.554 85.107 0.439 2.99 12 25.4 3.1 249 7 4 2 42.554 85.107 0.439 2.99 12 28.0 3.7 250 5 4 -3 42.726 85.453 0.44 2.98 12 46.8 10.4 251 5 4 3 42.726 85.453 0.44 2.98 12 92.1 40.2 252 4 0 -4 42.924 85.848 0.442 2.96 6 79.1 14.7 253 4 0 4 42.924 85.848 0.442 2.96 6 89.4 18.9 254 11 0 0 42.945 85.889 0.442 2.96 6 59.3 8.3 255 6 3 -3 43.167 86.334 0.444 2.94 12 20.5 2.0 256 6 3 3 43.167 86.334 0.444 2.94 12 16.7 1.3 257 8 0 -3 43.387 86.774 0.446 2.93 6 39.7 3.7 258 8 0 3 43.387 86.774 0.446 2.93 6 50.5 6.0 259 8 3 -2 43.435 86.87 0.446 2.92 12 10.9 0.6 260 8 3 2 43.435 86.87 0.446 2.92 12 42.0 8.2 261 9 3 -1 43.508 87.015 0.447 2.92 12 20.3 1.9 262 9 3 1 43.508 87.015 0.447 2.92 12 104.8 51.0 263 3 2 -4 43.585 87.169 0.448 2.91 12 13.4 0.8 264 3 2 4 43.585 87.169 0.448 2.91 12 41.2 7.9 265 10 2 0 43.605 87.21 0.448 2.91 12 38.0 6.7 266 4 1 -4 44.024 88.049 0.451 2.88 12 46.0 9.7 267 4 1 4 44.024 88.049 0.451 2.88 12 16.1 1.2 268 7 2 -3 44.047 88.094 0.451 2.88 12 17.1 1.3 269 7 2 3 44.047 88.094 0.451 2.88 12 30.2 4.2 270 10 0 -2 44.095 88.19 0.452 2.88 6 68.5 10.8 271 10 0 2 44.095 88.19 0.452 2.88 6 81.4 15.2 272 7 6 0 44.265 88.53 0.453 2.87 12 36.5 6.1 273 11 0 -1 44.387 88.775 0.454 2.86 6 76.6 13.4 274 11 0 1 44.387 88.775 0.454 2.86 6 12.2 0.3 275 8 5 0 44.705 89.409 0.457 2.84 12 26.3 3.1 276 9 2 -2 44.754 89.509 0.457 2.84 12 26.1 3.1 277 9 2 2 44.754 89.509 0.457 2.84 12 33.9 5.2 278 5 0 -4 44.904 89.808 0.458 2.83 6 91.3 18.8 279 5 0 4 44.904 89.808 0.458 2.83 6 34.7 2.7 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 3.551 7.102 12.43682 82.2 6.6 6.7 5.5 2 1 1 0 6.158 12.317 7.1804 65.8 5.3 5.4 5.6 3 2 0 0 7.116 14.231 6.21841 134.4 10.8 10.9 5.6 4 2 1 0 9.431 18.863 4.70068 297.9 24.0 24.2 5.6 5 1 0 1 9.803 19.605 4.52423 209.4 16.9 17.0 5.6 6 3 0 0 10.708 21.416 4.14561 230.1 18.6 18.7 5.6 7 1 1 1 11.038 22.077 4.02306 73.8 6.0 6.0 5.6 8 2 0 1 11.609 23.218 3.82777 73.5 5.9 6.0 5.6 9 2 2 0 12.389 24.778 3.5902 133.0 10.7 10.8 5.6 10 3 1 0 12.904 25.807 3.44935 122.2 9.9 9.9 5.6 11 2 1 1 13.182 26.364 3.37779 877.4 70.8 70.9 5.6 12 3 0 1 14.14 28.279 3.1532 1239.2 100.0 100.0 5.6 13 4 0 0 14.344 28.688 3.1092 191.4 15.4 15.4 5.6 14 2 2 1 15.474 30.948 2.88708 13.6 1.1 1.1 5.6 15 3 1 1 15.896 31.793 2.8123 80.8 6.5 6.5 5.6 16 4 1 0 16.489 32.977 2.71394 29.0 2.3 2.3 5.6 17 4 0 1 17.107 34.214 2.61862 83.3 6.7 6.7 5.7 18 3 2 1 18.247 36.493 2.46013 338.6 27.3 27.1 5.7 19 0 0 2 18.493 36.985 2.4285 21.2 1.7 1.7 5.7 20 3 3 0 18.773 37.547 2.39347 201.8 16.3 16.2 5.7 21 1 0 2 18.855 37.71 2.38348 41.2 3.3 3.3 5.7 22 4 1 1 18.973 37.946 2.36917 70.0 5.6 5.6 5.7 23 5 1 0 20.172 40.344 2.23372 32.1 2.6 2.6 5.7 24 5 0 1 20.36 40.721 2.21393 222.5 18.0 17.8 5.7 25 2 1 2 20.917 41.834 2.15758 36.1 2.9 2.9 5.7 26 3 3 1 21.025 42.051 2.14694 72.6 5.9 5.8 5.7 27 4 2 1 21.351 42.703 2.11565 81.0 6.5 6.5 5.7 28 3 0 2 21.568 43.135 2.09543 106.3 8.6 8.5 5.7 29 3 1 2 22.824 45.649 1.98572 61.2 4.9 4.9 5.7 30 4 0 2 23.733 47.465 1.91389 28.4 2.3 2.2 5.7 31 6 0 1 23.831 47.662 1.90645 144.8 11.7 11.5 5.7 32 6 1 0 23.962 47.925 1.8966 15.1 1.2 1.2 5.7 33 4 3 1 24.127 48.254 1.88444 12.7 1.0 1.0 5.7 34 3 2 2 24.615 49.23 1.84932 29.7 2.4 2.4 5.7 35 4 1 2 25.191 50.381 1.80974 44.9 3.6 3.5 5.8 36 4 4 0 25.411 50.821 1.7951 77.0 6.2 6.1 5.8 37 7 0 0 25.693 51.386 1.77669 25.3 2.0 2.0 5.8 38 6 1 1 25.849 51.698 1.76668 43.9 3.5 3.5 5.8 39 5 0 2 26.314 52.628 1.73765 256.2 20.7 20.2 5.8 40 4 2 2 27.135 54.27 1.6889 79.6 6.4 6.3 5.8 41 5 3 1 27.493 54.987 1.66856 12.6 1.0 1.0 5.8 42 7 1 0 27.879 55.758 1.6473 18.9 1.5 1.5 5.8 43 6 2 1 28.291 56.581 1.62525 55.0 4.4 4.3 5.8 44 1 0 3 28.672 57.343 1.60545 20.0 1.6 1.6 5.8 45 6 0 2 29.247 58.493 1.5766 150.2 12.1 11.7 5.8 46 6 3 0 29.446 58.891 1.56689 45.6 3.7 3.6 5.8 47 4 3 2 29.504 59.008 1.56408 13.3 1.1 1.0 5.8 48 8 0 0 29.702 59.403 1.5546 22.8 1.8 1.8 5.8 49 5 2 2 30.014 60.028 1.53992 54.2 4.4 4.2 5.8 50 5 4 1 30.602 61.203 1.51313 61.0 4.9 4.7 5.8 51 3 0 3 30.715 61.43 1.50808 27.3 2.2 2.1 5.8 52 6 3 1 31.101 62.202 1.49121 115.0 9.3 8.9 5.8 53 8 0 1 31.349 62.697 1.48061 31.2 2.5 2.4 5.8 54 4 0 3 32.44 64.879 1.43599 109.8 8.9 8.5 5.9 55 7 0 2 32.492 64.985 1.43392 22.1 1.8 1.7 5.9 56 8 1 1 33.534 67.068 1.39435 33.9 2.7 2.6 5.9 57 9 0 0 33.877 67.755 1.38187 81.0 6.5 6.2 5.9 58 5 5 1 34.01 68.019 1.37714 12.7 1.0 1.0 5.9 59 5 0 3 34.589 69.177 1.35689 13.2 1.1 1.0 5.9 60 3 3 3 35.058 70.115 1.34102 122.1 9.9 9.4 5.9 61 5 4 2 35.341 70.683 1.33163 51.8 4.2 4.0 5.9 62 9 0 1 35.418 70.836 1.32912 20.7 1.7 1.6 5.9 63 6 3 2 35.806 71.612 1.31662 119.4 9.6 9.1 5.9 64 8 0 2 36.037 72.074 1.30931 16.0 1.3 1.2 5.9 65 7 2 2 36.728 73.455 1.28807 23.3 1.9 1.8 6.0 66 6 0 3 37.136 74.271 1.27592 20.6 1.7 1.6 6.0 67 6 5 1 37.716 75.431 1.25916 44.8 3.6 3.4 6.0 68 8 1 2 38.094 76.188 1.24852 36.2 2.9 2.7 6.0 69 7 4 1 38.169 76.338 1.24645 24.2 1.9 1.8 6.0 70 6 1 3 38.722 77.445 1.23137 12.8 1.0 1.0 6.0 71 9 2 0 38.945 77.89 1.22544 41.9 3.4 3.2 6.0 72 8 3 1 39.07 78.14 1.22214 42.9 3.5 3.2 6.0 73 0 0 4 39.373 78.746 1.21425 16.1 1.3 1.2 6.0 74 10 0 1 39.742 79.485 1.20481 35.8 2.9 2.7 6.0 75 4 4 3 39.844 79.687 1.20226 23.7 1.9 1.8 6.0 76 9 0 2 39.892 79.784 1.20104 42.0 3.4 3.2 6.0 77 7 0 3 40.067 80.134 1.19668 81.1 6.5 6.1 6.0 78 8 4 0 40.955 81.91 1.17517 19.0 1.5 1.4 6.1 79 3 0 4 41.378 82.755 1.16529 24.6 2.0 1.8 6.1 80 7 5 1 41.743 83.486 1.15694 24.1 1.9 1.8 6.1 81 6 5 2 42.112 84.224 1.14867 16.5 1.3 1.2 6.1 82 5 4 3 42.726 85.453 1.13527 50.6 4.1 3.8 6.1 83 4 0 4 42.924 85.848 1.13106 41.9 3.4 3.1 6.1 84 9 3 1 43.508 87.015 1.11886 53.0 4.3 3.9 6.1 85 3 2 4 43.585 87.169 1.11728 14.6 1.2 1.1 6.2 86 4 1 4 44.024 88.049 1.10837 16.5 1.3 1.2 6.2 87 10 0 2 44.095 88.19 1.10696 26.0 2.1 1.9 6.2 88 11 0 1 44.387 88.775 1.10118 13.7 1.1 1.0 6.2 89 5 0 4 44.904 89.808 1.09117 21.5 1.7 1.6 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) |