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 *** *********************** VIHORLATITE 1, f-guanajuatite (Bi,Te)(24)(Se,S)(17)Te(4) Hexagonal P 3(-)m1 Z = 1 P3(-)m1 7 .12 .1907 Ref.Str.: Skala R., Ondrus P., Veselovky F., Taborsky Z., Duda R. (2007) * Eur. J. Mineral., 19, 255-265 Reserv: from Vihorlat Mountains, eastern Slovakia. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 4.277 alpha = 90.0 b = 4.277 beta = 90.0 c = 86.93 gamma = 120.0 Unit cell volume (cub. angs.) = 1377.14 Molar volume ( cub.cm/mol.) = 829.5 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.0 Se = 0.9 , S = 0.1 2 0.6667 0.3333 0.0202 0.0 Bi = 0.86, Te = 0.14 3 0.3333 0.6667 0.0409 0.0 Se = 0.9 , S = 0.1 4 0.0 0.0 0.066 0.0 Bi = 0.99, Te = 0.01 5 0.6667 0.3333 0.0872 0.0 Bi = 0.99, Te = 0.01 6 0.3333 0.6667 0.1121 0.0 Se = 0.9 , S = 0.1 7 0.0 0.0 0.1327 0.0 Bi = 0.86, Te = 0.14 8 0.6667 0.3333 0.1536 0.0 Se = 0.9 , S = 0.1 9 0.3333 0.6667 0.1737 0.0 Bi = 0.86, Te = 0.14 10 0.0 0.0 0.1959 0.0 Te = 1.00 11 0.6667 0.3333 0.2275 0.0 Te = 1.00 12 0.3333 0.6667 0.2502 0.0 Bi = 0.86, Te = 0.14 13 0.0 0.0 0.2706 0.0 Se = 0.9 , S = 0.1 14 0.6667 0.3333 0.2905 0.0 Bi = 0.86, Te = 0.14 15 0.3333 0.6667 0.311 0.0 Se = 0.9 , S = 0.1 16 0.0 0.0 0.3362 0.0 Bi = 0.99, Te = 0.01 17 0.6667 0.3333 0.3577 0.0 Bi = 0.99, Te = 0.01 18 0.3333 0.6667 0.3825 0.0 Se = 0.9 , S = 0.1 19 0.0 0.0 0.4023 0.0 Bi = 0.86, Te = 0.14 20 0.6667 0.3333 0.4236 0.0 Se = 0.9 , S = 0.1 21 0.3333 0.6667 0.4444 0.0 Bi = 0.86, Te = 0.14 22 0.0 0.0 0.4641 0.0 Se = 0.9 , S = 0.1 23 0.6667 0.3333 0.4895 0.0 Bi = 0.86, Te = 0.14 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.6667 0.3333 0.0202 3 3 0.3333 0.6667 0.0409 4 4 0.0 0.0 0.066 5 5 0.6667 0.3333 0.0872 6 6 0.3333 0.6667 0.1121 7 7 0.0 0.0 0.1327 8 8 0.6667 0.3333 0.1536 9 9 0.3333 0.6667 0.1737 10 10 0.0 0.0 0.1959 11 11 0.6667 0.3333 0.2275 12 12 0.3333 0.6667 0.2502 13 13 0.0 0.0 0.2706 14 14 0.6667 0.3333 0.2905 15 15 0.3333 0.6667 0.311 16 16 0.0 0.0 0.3362 17 17 0.6667 0.3333 0.3577 18 18 0.3333 0.6667 0.3825 19 19 0.0 0.0 0.4023 20 20 0.6667 0.3333 0.4236 21 21 0.3333 0.6667 0.4444 22 22 0.0 0.0 0.4641 23 23 0.6667 0.3333 0.4895 24 2 0.3333 0.6667 0.9798 25 3 0.6667 0.3333 0.9591 26 4 0.0 0.0 0.934 27 5 0.3333 0.6667 0.9128 28 6 0.6667 0.3333 0.8879 29 7 0.0 0.0 0.8673 30 8 0.3333 0.6667 0.8464 31 9 0.6667 0.3333 0.8263 32 10 0.0 0.0 0.8041 33 11 0.3333 0.6667 0.7725 34 12 0.6667 0.3333 0.7498 35 13 0.0 0.0 0.7294 36 14 0.3333 0.6667 0.7095 37 15 0.6667 0.3333 0.689 38 16 0.0 0.0 0.6638 39 17 0.3333 0.6667 0.6423 40 18 0.6667 0.3333 0.6175 41 19 0.0 0.0 0.5977 42 20 0.3333 0.6667 0.5764 43 21 0.6667 0.3333 0.5556 44 22 0.0 0.0 0.5359 45 23 0.3333 0.6667 0.5105 X-ray density (g/cm cub.) = 7.96 MU (1/cm) = 1723.779 Mass attenuation coefficient (cm**2/g) = 216.684 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Se ,S 4.848 12 4.277 1 4.277 1 4.277 1 4.277 1 4.277 1 4.277 1 4.3288 3 4.3288 3 4.3288 3 4.3288 3 4.3288 3 4.3288 3 2 Bi ,Te 3.972 6 3.03 1 3.03 1 3.03 1 3.0554 3 3.0555 3 3.0554 3 3 Se ,S 4.848 9 4.3288 1 4.3288 1 4.3288 1 4.277 3 4.277 3 4.277 3 4.277 3 4.277 3 4.277 3 4 Bi ,Te 3.972 3 3.2952 3 3.2952 3 3.2952 3 5 Bi ,Te 3.972 3 3.2837 6 3.2838 6 3.2837 6 6 Se ,S 4.848 9 4.277 6 4.277 6 4.277 6 4.277 6 4.277 6 4.277 6 4.3717 8 4.3718 8 4.3718 8 7 Bi ,Te 3.972 6 3.0503 6 3.0503 6 3.0503 6 3.0657 8 3.0657 8 3.0657 8 8 Se ,S 4.848 12 4.3718 6 4.3718 6 4.3717 6 4.277 8 4.277 8 4.277 8 4.277 8 4.277 8 4.277 8 4.4293 10 4.4293 10 4.4293 10 9 Bi ,Te 3.972 6 3.025 8 3.025 8 3.025 8 3.134 10 3.134 10 3.134 10 10 Te 5.064 12 4.4293 8 4.4293 8 4.4293 8 4.277 10 4.277 10 4.277 10 4.277 10 4.277 10 4.277 10 3.6937 11 3.6937 11 3.6937 11 11 Te 5.064 12 3.6937 10 3.6937 10 3.6937 10 4.277 11 4.277 11 4.277 11 4.277 11 4.277 11 4.277 11 4.4872 13 4.4872 13 4.4872 13 12 Bi ,Te 3.972 6 3.1609 11 3.161 11 3.1609 11 3.0401 13 3.0401 13 3.0401 13 13 Se ,S 4.848 12 4.4872 11 4.4872 11 4.4872 11 4.277 13 4.277 13 4.277 13 4.277 13 4.277 13 4.277 13 4.2932 15 4.2932 15 4.2932 15 14 Bi ,Te 3.972 6 3.015 13 3.015 13 3.015 13 3.0452 15 3.0453 15 3.0452 15 15 Se ,S 4.848 9 4.2932 13 4.2932 13 4.2932 13 4.277 15 4.277 15 4.277 15 4.277 15 4.277 15 4.277 15 16 Bi ,Te 3.972 3 3.301 15 3.301 15 3.301 15 17 Bi ,Te 3.972 3 3.278 18 3.278 18 3.278 18 18 Se ,S 4.848 9 4.277 18 4.277 18 4.277 18 4.277 18 4.277 18 4.277 18 4.3431 20 4.3431 20 4.3431 20 19 Bi ,Te 3.972 6 3.01 18 3.01 18 3.01 18 3.0864 20 3.0864 20 3.0864 20 20 Se ,S 4.848 12 4.3431 18 4.3431 18 4.3431 18 4.277 20 4.277 20 4.277 20 4.277 20 4.277 20 4.277 20 4.3003 22 4.3003 22 4.3003 22 21 Bi ,Te 3.972 6 3.0605 20 3.0606 20 3.0605 20 3.0051 22 3.005 22 3.0051 22 22 Se ,S 4.848 9 4.3003 20 4.3003 20 4.3003 20 4.277 22 4.277 22 4.277 22 4.277 22 4.277 22 4.277 22 23 Bi ,Te 3.972 3 3.3126 22 3.3125 22 3.3126 22 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 2 1.015 2.031 0.012 6365.13 2 34.2 785.4 2 0 0 3 1.523 3.047 0.017 2827.28 2 42.6 540.7 3 0 0 4 2.031 4.062 0.023 1589.04 2 39.9 266.3 4 0 0 5 2.539 5.079 0.029 1015.91 2 69.0 510.6 5 0 0 6 3.048 6.095 0.035 704.58 2 15.3 17.4 6 0 0 7 3.556 7.112 0.04 516.86 2 32.7 58.3 7 0 0 8 4.065 8.13 0.046 395.02 2 16.3 11.1 8 0 0 9 4.574 9.148 0.052 311.49 2 65.0 138.9 9 0 0 10 5.084 10.167 0.058 251.75 2 78.7 164.3 10 0 0 11 5.594 11.187 0.063 207.54 2 97.1 206.4 11 0 0 12 6.104 12.208 0.069 173.92 2 240.0 1056.8 12 0 0 13 6.615 13.229 0.075 147.76 2 37.9 22.4 13 0 0 14 7.126 14.252 0.081 127.0 2 130.4 227.9 14 0 0 15 7.638 15.276 0.086 110.26 2 16.2 3.0 15 0 0 16 8.151 16.301 0.092 96.56 2 47.0 22.5 16 0 0 17 8.664 17.328 0.098 85.2 2 91.7 75.5 17 0 0 18 9.178 18.355 0.104 75.69 2 64.9 33.6 18 0 0 19 9.692 19.385 0.109 67.64 2 606.1 2620.2 19 0 0 20 10.208 20.416 0.115 60.77 2 83.9 45.1 20 0 0 21 10.724 21.448 0.121 54.86 2 192.5 214.3 21 0 0 22 11.241 22.482 0.127 49.74 2 37.6 7.4 22 0 0 23 11.759 23.519 0.132 45.27 2 23.2 2.6 23 1 0 0 12.003 24.006 0.135 43.37 6 24.7 8.4 24 1 0 -1 12.014 24.028 0.135 43.28 6 1.4 0.0 25 1 0 1 12.014 24.028 0.135 43.28 6 107.6 158.6 26 1 0 -2 12.047 24.094 0.135 43.03 6 41.4 23.3 27 1 0 2 12.047 24.094 0.135 43.03 6 30.9 13.0 28 1 0 -3 12.102 24.204 0.136 42.63 6 40.6 22.2 29 1 0 3 12.102 24.204 0.136 42.63 6 126.8 216.8 30 1 0 -4 12.179 24.357 0.137 42.07 6 567.7 4288.4 31 1 0 4 12.179 24.357 0.137 42.07 6 7.4 0.7 32 1 0 -5 12.276 24.553 0.138 41.36 6 48.0 30.2 33 1 0 5 12.276 24.553 0.138 41.36 6 12.8 2.1 34 0 0 24 12.278 24.557 0.138 41.35 2 12.8 0.7 35 1 0 -6 12.395 24.79 0.139 40.54 6 96.3 118.8 36 1 0 6 12.395 24.79 0.139 40.54 6 59.7 45.7 37 1 0 -7 12.534 25.067 0.141 39.6 6 23.0 6.6 38 1 0 7 12.534 25.067 0.141 39.6 6 59.2 43.9 39 1 0 -8 12.692 25.384 0.143 38.57 6 0.7 0.0 40 1 0 8 12.692 25.384 0.143 38.57 6 254.6 791.1 41 0 0 25 12.799 25.597 0.144 37.89 2 6.3 0.2 42 1 0 -9 12.869 25.738 0.145 37.46 6 26.5 8.3 43 1 0 9 12.869 25.738 0.145 37.46 6 25.0 7.4 44 1 0 -10 13.065 26.129 0.147 36.28 6 15.9 2.9 45 1 0 10 13.065 26.129 0.147 36.28 6 34.1 13.4 46 1 0 -11 13.278 26.555 0.149 35.06 6 510.9 2895.9 47 1 0 11 13.278 26.555 0.149 35.06 6 3.4 0.1 48 0 0 26 13.32 26.639 0.15 34.83 2 434.9 694.8 49 1 0 -12 13.507 27.014 0.152 33.81 6 10.0 1.1 50 1 0 12 13.507 27.014 0.152 33.81 6 65.0 45.2 51 1 0 -13 13.753 27.505 0.154 32.55 6 22.4 5.2 52 1 0 13 13.753 27.505 0.154 32.55 6 155.2 248.1 53 0 0 27 13.842 27.684 0.155 32.1 2 22.5 1.7 54 1 0 -14 14.013 28.027 0.157 31.27 6 57.1 32.3 55 1 0 14 14.013 28.027 0.157 31.27 6 118.3 138.4 56 1 0 -15 14.289 28.577 0.16 30.01 6 49.4 23.2 57 1 0 15 14.289 28.577 0.16 30.01 6 2138.3 43402.8 58 0 0 28 14.365 28.731 0.161 29.66 2 102.6 32.9 59 1 0 -16 14.577 29.155 0.163 28.75 6 129.2 151.8 60 1 0 16 14.577 29.155 0.163 28.75 6 129.2 151.9 61 1 0 -17 14.879 29.759 0.167 27.52 6 34.5 10.3 62 1 0 17 14.879 29.759 0.167 27.52 6 293.0 747.5 63 0 0 29 14.89 29.78 0.167 27.48 2 112.9 36.9 64 1 0 -18 15.194 30.387 0.17 26.31 6 9.7 0.8 65 1 0 18 15.194 30.387 0.17 26.31 6 150.2 187.9 66 0 0 30 15.416 30.832 0.173 25.5 2 91.0 22.3 67 1 0 -19 15.519 31.039 0.174 25.14 6 62.6 31.2 68 1 0 19 15.519 31.039 0.174 25.14 6 115.5 106.2 69 1 0 -20 15.856 31.713 0.177 24.0 6 110.7 93.1 70 1 0 20 15.856 31.713 0.177 24.0 6 137.7 144.0 71 0 0 31 15.943 31.887 0.178 23.72 2 169.3 71.7 72 1 0 -21 16.204 32.408 0.181 22.9 6 149.9 162.8 73 1 0 21 16.204 32.408 0.181 22.9 6 29.2 6.2 74 0 0 32 16.472 32.944 0.184 22.1 2 50.4 5.9 75 1 0 -22 16.561 33.123 0.185 21.85 6 140.4 136.2 76 1 0 22 16.561 33.123 0.185 21.85 6 199.9 276.1 77 1 0 -23 16.928 33.856 0.189 20.83 6 383.4 968.9 78 1 0 23 16.928 33.856 0.189 20.83 6 53.5 18.9 79 0 0 33 17.002 34.005 0.19 20.63 2 92.7 18.7 80 1 0 -24 17.304 34.608 0.193 19.86 6 49.7 15.5 81 1 0 24 17.304 34.608 0.193 19.86 6 159.6 159.9 82 0 0 34 17.534 35.068 0.196 19.29 2 106.8 23.2 83 1 0 -25 17.688 35.377 0.197 18.93 6 67.6 27.4 84 1 0 25 17.688 35.377 0.197 18.93 6 117.3 82.3 85 0 0 35 18.067 36.134 0.201 18.07 2 196.8 73.8 86 1 0 -26 18.081 36.162 0.201 18.04 6 3.8 0.1 87 1 0 26 18.081 36.162 0.201 18.04 6 153.5 134.5 88 1 0 -27 18.481 36.962 0.206 17.19 6 128.2 89.5 89 1 0 27 18.481 36.962 0.206 17.19 6 265.4 383.2 90 0 0 36 18.602 37.204 0.207 16.95 2 194.2 67.4 91 1 0 -28 18.889 37.778 0.21 16.38 6 238.2 294.2 92 1 0 28 18.889 37.778 0.21 16.38 6 38.8 7.8 93 0 0 37 19.139 38.277 0.213 15.92 2 208.6 73.1 94 1 0 -29 19.304 38.607 0.215 15.62 6 193.4 184.8 95 1 0 29 19.304 38.607 0.215 15.62 6 184.7 168.5 96 0 0 38 19.677 39.354 0.219 14.97 2 420.5 279.1 97 1 0 -30 19.725 39.45 0.219 14.89 6 1772.6 14798.9 98 1 0 30 19.725 39.45 0.219 14.89 6 15.6 1.2 99 1 0 -31 20.153 40.306 0.224 14.19 6 213.6 204.9 100 1 0 31 20.153 40.306 0.224 14.19 6 69.2 21.5 101 0 0 39 20.217 40.434 0.224 14.09 2 72.4 7.8 102 1 0 -32 20.587 41.175 0.228 13.53 6 555.8 1322.9 103 1 0 32 20.587 41.175 0.228 13.53 6 109.8 51.6 104 0 0 40 20.759 41.518 0.23 13.29 2 165.6 38.4 105 1 0 -33 21.028 42.055 0.233 12.91 6 223.4 203.7 106 1 0 33 21.028 42.055 0.233 12.91 6 67.3 18.5 107 1 1 0 21.112 42.225 0.234 12.79 6 2005.3 16274.4 108 1 1 1 21.119 42.238 0.234 12.78 12 3.6 0.1 109 1 1 2 21.139 42.278 0.234 12.76 12 30.5 7.5 110 1 1 3 21.172 42.345 0.234 12.71 12 37.6 11.4 111 1 1 4 21.219 42.438 0.235 12.65 12 35.4 10.0 112 1 1 5 21.279 42.558 0.236 12.57 12 60.9 29.5 113 0 0 41 21.303 42.606 0.236 12.54 2 20.4 0.5 114 1 1 6 21.352 42.704 0.236 12.47 12 13.4 1.4 115 1 1 7 21.438 42.876 0.237 12.36 12 33.2 8.6 116 1 0 -34 21.474 42.948 0.238 12.31 6 201.8 158.6 117 1 0 34 21.474 42.948 0.238 12.31 6 517.8 1044.8 118 1 1 8 21.537 43.074 0.238 12.23 12 13.0 1.3 119 1 1 9 21.649 43.298 0.239 12.09 12 53.7 22.0 120 1 1 10 21.773 43.547 0.241 11.94 12 66.5 33.4 121 0 0 42 21.849 43.698 0.242 11.85 2 147.7 27.3 122 1 1 11 21.91 43.82 0.242 11.77 12 81.1 49.0 123 1 0 -35 21.926 43.851 0.242 11.75 6 207.3 159.7 124 1 0 35 21.926 43.851 0.242 11.75 6 98.8 36.3 125 1 1 12 22.059 44.118 0.244 11.59 12 202.9 302.0 126 1 1 13 22.22 44.44 0.245 11.4 12 32.4 7.6 127 1 0 -36 22.383 44.766 0.247 11.22 6 61.9 13.6 128 1 0 36 22.383 44.766 0.247 11.22 6 259.6 239.1 129 1 1 14 22.393 44.786 0.247 11.21 12 111.7 88.4 130 0 0 43 22.397 44.794 0.247 11.2 2 250.6 74.2 131 1 1 15 22.578 45.156 0.249 11.0 12 14.3 1.4 132 1 1 16 22.774 45.548 0.251 10.79 12 38.9 10.3 133 1 0 -37 22.845 45.691 0.252 10.71 6 374.3 474.7 134 1 0 37 22.845 45.691 0.252 10.71 6 32.4 3.6 135 0 0 44 22.947 45.894 0.253 10.6 2 220.2 54.2 136 1 1 17 22.981 45.962 0.253 10.57 12 77.3 39.9 137 1 1 18 23.199 46.398 0.256 10.35 12 55.6 20.2 138 1 0 -38 23.313 46.626 0.257 10.23 6 53.6 9.3 139 1 0 38 23.313 46.626 0.257 10.23 6 30.9 3.1 140 1 1 19 23.428 46.856 0.258 10.12 12 514.8 1696.6 141 0 0 45 23.5 46.999 0.259 10.05 2 1398.8 2073.4 142 1 1 20 23.668 47.335 0.261 9.89 12 71.5 32.0 143 1 0 -39 23.786 47.572 0.262 9.78 6 206.3 131.6 144 1 0 39 23.786 47.572 0.262 9.78 6 23.3 1.7 145 1 1 21 23.918 47.835 0.263 9.65 12 165.7 167.7 146 0 0 46 24.054 48.109 0.265 9.53 2 253.6 64.6 147 1 1 22 24.177 48.355 0.266 9.42 12 33.2 6.6 148 1 0 -40 24.264 48.528 0.267 9.34 6 115.1 39.2 149 1 0 40 24.264 48.528 0.267 9.34 6 12.8 0.5 150 1 1 23 24.447 48.895 0.269 9.19 12 21.3 2.6 151 2 0 0 24.577 49.154 0.27 9.08 6 21.1 1.3 152 2 0 -1 24.583 49.166 0.27 9.07 6 92.6 24.6 153 2 0 1 24.583 49.166 0.27 9.07 6 0.8 0.0 154 2 0 -2 24.601 49.202 0.27 9.06 6 26.8 2.1 155 2 0 2 24.601 49.202 0.27 9.06 6 36.5 3.8 156 0 0 47 24.612 49.223 0.27 9.05 2 802.6 614.6 157 2 0 -3 24.631 49.261 0.271 9.03 6 112.5 36.2 158 2 0 3 24.631 49.261 0.271 9.03 6 35.5 3.6 159 2 0 -4 24.672 49.344 0.271 9.0 6 7.8 0.2 160 2 0 4 24.672 49.344 0.271 9.0 6 493.3 692.6 161 2 0 -5 24.726 49.451 0.272 8.95 6 9.0 0.2 162 2 0 5 24.726 49.451 0.272 8.95 6 41.7 4.9 163 1 1 24 24.727 49.453 0.272 8.95 12 12.8 0.9 164 1 0 -41 24.747 49.493 0.272 8.93 6 178.7 90.2 165 1 0 41 24.747 49.493 0.272 8.93 6 312.4 275.9 166 2 0 -6 24.791 49.581 0.272 8.9 6 49.5 6.9 167 2 0 6 24.791 49.581 0.272 8.9 6 83.7 19.7 168 2 0 -7 24.867 49.735 0.273 8.84 6 50.1 7.0 169 2 0 7 24.867 49.735 0.273 8.84 6 20.2 1.1 170 2 0 -8 24.956 49.911 0.274 8.77 6 216.2 129.6 171 2 0 8 24.956 49.911 0.274 8.77 6 0.9 0.0 172 1 1 25 25.016 50.031 0.274 8.72 12 6.3 0.2 173 2 0 -9 25.055 50.111 0.275 8.69 6 21.6 1.3 174 2 0 9 25.055 50.111 0.275 8.69 6 22.6 1.4 175 2 0 -10 25.167 50.333 0.276 8.6 6 32.0 2.8 176 2 0 10 25.167 50.333 0.276 8.6 6 13.7 0.5 177 0 0 48 25.171 50.342 0.276 8.6 2 255.1 59.0 178 1 0 -42 25.234 50.469 0.277 8.55 6 248.0 166.3 179 1 0 42 25.234 50.469 0.277 8.55 6 45.1 5.5 180 2 0 -11 25.289 50.578 0.277 8.5 6 1.1 0.0 181 2 0 11 25.289 50.578 0.277 8.5 6 450.7 546.5 182 1 1 26 25.314 50.627 0.278 8.49 12 388.3 809.7 183 2 0 -12 25.423 50.846 0.279 8.4 6 52.9 7.5 184 2 0 12 25.423 50.846 0.279 8.4 6 9.0 0.2 185 2 0 -13 25.568 51.135 0.28 8.3 6 129.8 44.2 186 2 0 13 25.568 51.135 0.28 8.3 6 18.1 0.9 187 1 1 27 25.621 51.241 0.281 8.26 12 19.6 2.0 188 2 0 -14 25.723 51.447 0.282 8.18 6 99.8 25.8 189 2 0 14 25.723 51.447 0.282 8.18 6 48.5 6.1 190 1 0 -43 25.727 51.453 0.282 8.18 6 30.3 2.4 191 1 0 43 25.727 51.453 0.282 8.18 6 168.4 73.4 192 0 0 49 25.733 51.467 0.282 8.17 2 280.6 67.9 193 2 0 -15 25.89 51.779 0.283 8.06 6 1812.7 8380.4 194 2 0 15 25.89 51.779 0.283 8.06 6 42.2 4.6 195 1 1 28 25.937 51.873 0.284 8.03 12 87.7 39.1 196 2 0 -16 26.067 52.134 0.285 7.94 6 110.0 30.4 197 2 0 16 26.067 52.134 0.285 7.94 6 110.8 30.8 198 1 0 -44 26.224 52.447 0.287 7.83 6 282.4 197.6 199 1 0 44 26.224 52.447 0.287 7.83 6 135.7 45.6 200 2 0 -17 26.254 52.509 0.287 7.81 6 251.3 156.1 201 2 0 17 26.254 52.509 0.287 7.81 6 29.8 2.2 202 1 1 29 26.261 52.522 0.287 7.8 12 96.9 46.3 203 0 0 50 26.298 52.597 0.288 7.78 2 255.9 53.7 204 2 0 -18 26.452 52.905 0.289 7.68 6 129.9 41.0 205 2 0 18 26.452 52.905 0.289 7.68 6 11.9 0.3 206 1 1 30 26.594 53.188 0.291 7.58 12 78.0 29.2 207 2 0 -19 26.66 53.321 0.291 7.54 6 100.6 24.2 208 2 0 19 26.66 53.321 0.291 7.54 6 52.8 6.6 209 1 0 -45 26.725 53.451 0.292 7.5 6 14.4 0.5 210 1 0 45 26.725 53.451 0.292 7.5 6 122.7 35.7 211 0 0 51 26.866 53.732 0.293 7.41 2 99.8 7.8 212 2 0 -20 26.879 53.757 0.293 7.4 6 120.4 34.0 213 2 0 20 26.879 53.757 0.293 7.4 6 94.1 20.7 214 1 1 31 26.935 53.871 0.294 7.37 12 145.5 98.7 215 2 0 -21 27.107 54.213 0.296 7.26 6 25.6 1.5 216 2 0 21 27.107 54.213 0.296 7.26 6 128.6 38.0 217 1 0 -46 27.232 54.463 0.297 7.19 6 83.1 15.7 218 1 0 46 27.232 54.463 0.297 7.19 6 175.6 70.1 219 1 1 32 27.285 54.569 0.298 7.15 12 43.6 8.6 220 2 0 -22 27.344 54.689 0.298 7.12 6 167.5 63.2 221 2 0 22 27.344 54.689 0.298 7.12 6 121.3 33.1 222 0 0 52 27.437 54.873 0.299 7.06 2 482.3 173.3 223 2 0 -23 27.592 55.183 0.301 6.97 6 46.5 4.8 224 2 0 23 27.592 55.183 0.301 6.97 6 331.2 242.1 225 1 1 33 27.642 55.284 0.301 6.95 12 78.7 27.2 226 1 0 -47 27.742 55.485 0.302 6.89 6 123.5 33.2 227 1 0 47 27.742 55.485 0.302 6.89 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79.002 0.413 3.32 6 92.1 8.9 476 3 0 14 39.501 79.002 0.413 3.32 6 92.1 8.9 477 1 0 -68 39.6 79.199 0.414 3.31 6 205.8 44.3 478 1 0 68 39.6 79.199 0.414 3.31 6 2.5 0.0 479 3 0 -15 39.634 79.268 0.414 3.3 6 12.0 0.2 480 3 0 15 39.634 79.268 0.414 3.3 6 11.9 0.1 481 0 0 72 39.642 79.284 0.414 3.3 2 61.2 1.3 482 3 0 -16 39.776 79.552 0.415 3.28 6 31.6 1.0 483 3 0 16 39.776 79.552 0.415 3.28 6 31.6 1.0 484 2 1 -37 39.828 79.656 0.416 3.28 12 297.7 183.8 485 2 1 37 39.828 79.656 0.416 3.28 12 27.4 1.6 486 2 0 -55 39.844 79.688 0.416 3.27 6 254.8 67.3 487 2 0 55 39.844 79.688 0.416 3.27 6 4.1 0.0 488 3 0 -17 39.927 79.853 0.417 3.26 6 63.3 4.1 489 3 0 17 39.927 79.853 0.417 3.26 6 63.3 4.1 490 1 1 60 39.955 79.91 0.417 3.26 12 4.0 0.0 491 3 0 -18 40.087 80.173 0.418 3.24 6 45.8 2.2 492 3 0 18 40.087 80.173 0.418 3.24 6 45.9 2.2 493 2 1 -38 40.17 80.341 0.419 3.23 12 43.8 3.9 494 2 1 38 40.17 80.341 0.419 3.23 12 26.8 1.5 495 1 0 -69 40.226 80.452 0.419 3.23 6 42.0 1.8 496 1 0 69 40.226 80.452 0.419 3.23 6 129.5 17.1 497 3 0 -19 40.255 80.511 0.419 3.22 6 423.0 182.5 498 3 0 19 40.255 80.511 0.419 3.22 6 423.0 182.5 499 0 0 73 40.304 80.609 0.42 3.22 2 267.8 24.3 500 2 0 -56 40.351 80.702 0.42 3.21 6 42.1 1.8 501 2 0 56 40.351 80.702 0.42 3.21 6 198.7 40.1 502 3 0 -20 40.433 80.866 0.421 3.2 6 58.9 3.5 503 3 0 20 40.433 80.866 0.421 3.2 6 58.9 3.5 504 1 1 61 40.507 81.014 0.422 3.19 12 92.1 17.1 505 2 1 -39 40.521 81.043 0.422 3.19 12 168.6 57.4 506 2 1 39 40.521 81.043 0.422 3.19 12 21.0 0.9 507 3 0 -21 40.62 81.24 0.423 3.18 6 137.2 19.0 508 3 0 21 40.62 81.24 0.423 3.18 6 137.2 18.9 509 3 0 -22 40.815 81.631 0.424 3.16 6 27.9 0.8 510 3 0 22 40.815 81.631 0.424 3.16 6 28.0 0.8 511 1 0 -70 40.859 81.718 0.425 3.15 6 398.4 158.4 512 1 0 70 40.859 81.718 0.425 3.15 6 34.1 1.2 513 2 0 -57 40.865 81.731 0.425 3.15 6 105.4 11.1 514 2 0 57 40.865 81.731 0.425 3.15 6 52.9 2.8 515 2 1 -40 40.881 81.762 0.425 3.15 12 94.7 17.9 516 2 1 40 40.881 81.762 0.425 3.15 12 11.6 0.3 517 0 0 74 40.973 81.947 0.426 3.14 2 123.3 5.0 518 3 0 -23 41.02 82.04 0.426 3.14 6 18.3 0.3 519 3 0 23 41.02 82.04 0.426 3.14 6 18.3 0.3 520 1 1 62 41.066 82.132 0.426 3.13 12 126.0 31.5 521 3 0 -24 41.233 82.467 0.428 3.11 6 11.6 0.1 522 3 0 24 41.233 82.467 0.428 3.11 6 11.6 0.1 523 2 1 -41 41.249 82.498 0.428 3.11 12 146.8 42.4 524 2 1 41 41.249 82.498 0.428 3.11 12 264.9 138.1 525 2 0 -58 41.387 82.775 0.429 3.1 6 181.3 32.2 526 2 0 58 41.387 82.775 0.429 3.1 6 207.6 42.2 527 3 0 -25 41.456 82.911 0.43 3.09 6 5.6 0.0 528 3 0 25 41.456 82.911 0.43 3.09 6 5.6 0.0 529 1 0 -71 41.499 82.998 0.43 3.09 6 60.2 3.5 530 1 0 71 41.499 82.998 0.43 3.09 6 110.2 11.9 531 2 1 -42 41.625 83.25 0.431 3.07 12 204.5 81.3 532 2 1 42 41.625 83.25 0.431 3.07 12 37.6 2.7 533 1 1 63 41.633 83.266 0.431 3.07 12 53.0 5.5 534 0 0 75 41.649 83.299 0.431 3.07 2 157.0 8.0 535 3 0 -26 41.687 83.373 0.432 3.07 6 327.3 104.0 536 3 0 26 41.687 83.373 0.432 3.07 6 327.3 104.0 537 2 0 -59 41.917 83.835 0.434 3.05 6 165.4 26.4 538 2 0 59 41.917 83.835 0.434 3.05 6 128.1 15.8 539 3 0 -27 41.927 83.853 0.434 3.05 6 16.3 0.3 540 3 0 27 41.927 83.853 0.434 3.05 6 16.2 0.3 541 2 1 -43 42.01 84.02 0.434 3.04 12 25.2 1.2 542 2 1 43 42.01 84.02 0.434 3.04 12 139.0 37.1 543 1 0 -72 42.146 84.292 0.436 3.02 6 74.9 5.4 544 1 0 72 42.146 84.292 0.436 3.02 6 105.7 10.7 545 3 0 -28 42.175 84.351 0.436 3.02 6 71.9 4.9 546 3 0 28 42.175 84.351 0.436 3.02 6 71.9 4.9 547 1 1 64 42.208 84.415 0.436 3.02 12 345.6 228.2 548 0 0 76 42.332 84.665 0.437 3.01 2 132.7 5.6 549 2 1 -44 42.403 84.806 0.438 3.0 12 235.5 105.4 550 2 1 44 42.403 84.806 0.438 3.0 12 111.9 23.8 551 3 0 -29 42.433 84.866 0.438 3.0 6 79.7 6.0 552 3 0 29 42.433 84.866 0.438 3.0 6 79.7 6.0 553 2 0 -60 42.455 84.911 0.438 3.0 6 847.3 680.9 554 2 0 60 42.455 84.911 0.438 3.0 6 136.1 17.6 555 3 0 -30 42.699 85.399 0.44 2.98 6 64.1 3.9 556 3 0 30 42.699 85.399 0.44 2.98 6 64.2 3.9 557 1 1 65 42.79 85.581 0.441 2.97 12 101.2 19.2 558 1 0 -73 42.801 85.602 0.441 2.97 6 148.8 20.8 559 1 0 73 42.801 85.602 0.441 2.97 6 35.1 1.2 560 2 1 -45 42.805 85.61 0.441 2.97 12 12.6 0.3 561 2 1 45 42.805 85.61 0.441 2.97 12 101.2 19.2 562 3 0 -31 42.975 85.949 0.442 2.96 6 119.8 13.4 563 3 0 31 42.975 85.949 0.442 2.96 6 119.7 13.4 564 2 0 -61 43.001 86.003 0.443 2.95 6 205.6 39.5 565 2 0 61 43.001 86.003 0.443 2.95 6 151.7 21.5 566 0 0 77 43.023 86.046 0.443 2.95 2 73.0 1.7 567 2 1 -46 43.215 86.43 0.444 2.94 12 68.3 8.7 568 2 1 46 43.215 86.43 0.444 2.94 12 144.7 38.9 569 3 0 -32 43.259 86.517 0.445 2.93 6 36.0 1.2 570 3 0 32 43.259 86.517 0.445 2.93 6 36.0 1.2 571 1 1 66 43.381 86.762 0.446 2.93 12 323.2 193.4 572 1 0 -74 43.464 86.928 0.447 2.92 6 124.7 14.4 573 1 0 74 43.464 86.928 0.447 2.92 6 488.3 220.2 574 3 0 -33 43.551 87.103 0.447 2.91 6 64.1 3.8 575 3 0 33 43.551 87.103 0.447 2.91 6 64.1 3.8 576 2 0 -62 43.556 87.112 0.447 2.91 6 830.1 635.2 577 2 0 62 43.556 87.112 0.447 2.91 6 68.6 4.3 578 2 1 -47 43.634 87.268 0.448 2.91 12 102.2 19.2 579 2 1 47 43.634 87.268 0.448 2.91 12 53.1 5.2 580 0 0 78 43.721 87.443 0.449 2.9 2 117.6 4.2 581 3 0 -34 43.853 87.706 0.45 2.89 6 75.9 5.3 582 3 0 34 43.853 87.706 0.45 2.89 6 75.9 5.3 583 1 1 67 43.98 87.96 0.451 2.89 12 6.8 0.1 584 2 1 -48 44.062 88.124 0.451 2.88 12 52.9 5.1 585 2 1 48 44.062 88.124 0.451 2.88 12 117.0 25.0 586 2 0 -63 44.119 88.237 0.452 2.88 6 200.9 36.7 587 2 0 63 44.119 88.237 0.452 2.88 6 136.0 16.8 588 1 0 -75 44.135 88.269 0.452 2.88 6 578.6 304.6 589 1 0 75 44.135 88.269 0.452 2.88 6 16.4 0.2 590 3 0 -35 44.164 88.327 0.452 2.87 6 141.0 18.1 591 3 0 35 44.164 88.327 0.452 2.87 6 141.0 18.1 592 0 0 79 44.428 88.856 0.454 2.86 2 73.7 1.6 593 3 0 -36 44.483 88.966 0.455 2.86 6 140.2 17.8 594 3 0 36 44.483 88.966 0.455 2.86 6 140.2 17.8 595 2 1 -49 44.498 88.997 0.455 2.85 12 371.0 248.6 596 2 1 49 44.498 88.997 0.455 2.85 12 89.3 14.4 597 1 1 68 44.587 89.175 0.456 2.85 12 4.9 0.0 598 2 0 -64 44.69 89.38 0.457 2.84 6 275.4 68.3 599 2 0 64 44.69 89.38 0.457 2.84 6 86.2 6.7 600 3 0 -37 44.812 89.623 0.457 2.84 6 152.2 20.8 601 3 0 37 44.812 89.623 0.457 2.84 6 152.2 20.8 602 1 0 -76 44.814 89.628 0.458 2.84 6 174.2 27.2 603 1 0 76 44.814 89.628 0.458 2.84 6 125.4 14.1 604 2 1 -50 44.944 89.888 0.459 2.83 12 89.6 14.4 605 2 1 50 44.944 89.888 0.459 2.83 12 183.5 60.3 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 0 0 2 1.015 2.031 43.465 785.4 1.8 1.8 5.5 2 0 0 3 1.523 3.047 28.97667 540.7 1.2 1.3 5.5 3 0 0 5 2.539 5.079 17.386 510.6 1.2 1.2 5.5 4 0 0 12 6.104 12.208 7.24417 1056.8 2.4 2.5 5.6 5 0 0 19 9.692 19.385 4.57526 2620.2 6.0 6.1 5.6 6 1 0 4 12.179 24.357 3.65134 4289.1 9.9 9.9 5.6 7 1 0 8 12.692 25.384 3.50591 791.1 1.8 1.8 5.6 8 1 0 11 13.278 26.555 3.35388 2896.0 6.7 6.7 5.6 9 0 0 26 13.32 26.639 3.34346 694.8 1.6 1.6 5.6 10 1 0 15 14.289 28.577 3.12099 43426.0 100.0 100.0 5.6 11 0 0 29 14.89 29.78 2.99759 794.7 1.8 1.8 5.6 12 1 0 23 16.928 33.856 2.64543 987.8 2.3 2.3 5.7 13 1 0 27 18.481 36.962 2.42995 472.7 1.1 1.1 5.7 14 1 0 30 19.725 39.45 2.28226 14800.0 34.1 33.8 5.7 15 1 0 32 20.587 41.175 2.19056 1374.5 3.2 3.1 5.7 16 1 1 0 21.112 42.225 2.1385 16282.0 37.5 37.0 5.7 17 1 0 34 21.474 42.948 2.10415 1203.4 2.8 2.7 5.7 18 1 0 37 22.845 45.691 1.984 478.3 1.1 1.1 5.7 19 1 1 19 23.428 46.856 1.93732 1696.6 3.9 3.8 5.7 20 0 0 45 23.5 46.999 1.93178 2073.4 4.8 4.7 5.7 21 0 0 47 24.612 49.223 1.84957 686.2 1.6 1.5 5.7 22 2 0 4 24.672 49.344 1.84531 692.6 1.6 1.6 5.7 23 1 1 26 25.314 50.627 1.80152 1356.2 3.1 3.1 5.8 24 2 0 15 25.89 51.779 1.76411 8384.9 19.3 18.9 5.8 25 1 0 49 28.778 57.556 1.60002 534.8 1.2 1.2 5.8 26 1 1 38 29.543 59.085 1.56221 511.4 1.2 1.1 5.8 27 2 0 30 29.578 59.157 1.5605 4535.8 10.4 10.1 5.8 28 2 0 32 30.224 60.447 1.53022 447.6 1.0 1.0 5.8 29 2 0 34 30.902 61.804 1.49986 601.2 1.4 1.3 5.8 30 1 1 45 32.503 65.006 1.4335 4736.4 10.9 10.5 5.9 31 1 1 47 33.41 66.819 1.39893 1544.1 3.6 3.4 5.9 32 2 1 4 33.46 66.919 1.39708 570.7 1.3 1.3 5.9 33 2 1 11 33.971 67.942 1.37851 465.6 1.1 1.0 5.9 34 2 1 15 34.474 68.948 1.36083 7133.5 16.4 15.6 5.9 35 1 1 50 34.819 69.639 1.34902 1302.6 3.0 2.9 5.9 36 1 1 52 35.792 71.585 1.31706 518.4 1.2 1.1 5.9 37 1 0 62 35.974 71.948 1.31129 1021.1 2.4 2.2 5.9 38 2 1 30 37.666 75.332 1.26056 4489.0 10.3 9.7 6.0 39 2 1 32 38.241 76.483 1.24444 455.4 1.0 1.0 6.0 40 3 0 0 38.6 77.2 1.23466 2799.0 6.4 6.0 6.0 41 2 0 53 38.853 77.706 1.22788 532.7 1.2 1.1 6.0 42 2 0 60 42.455 84.911 1.14113 698.4 1.6 1.5 6.1 43 2 0 62 43.556 87.112 1.11787 647.1 1.5 1.4 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) |