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 *** *********************** COQUIMBITE 5, f-coquimbite (Fe,Al)(2)[SO(4)](3).9H(2)O Hexagonal P 3(-)1c Z = 4 P3(-)1c 13 .4 .15 Ref.Str.: Demartin F., Castellano C., Gramaccioli C.M., Campostrini I. (2010) * Canad. Mineral., 48, 323-333 L: $Al1 Fe3 S6 O42 H36$ R: Locality - Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 10.91 alpha = 90.0 b = 10.91 beta = 90.0 c = 17.0625 gamma = 120.0 Unit cell volume (cub. angs.) = 1758.83 Molar volume ( cub.cm/mol.) = 264.85 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 Al = 1.00 2 0.3333 0.6667 0.25 0.0 Fe = 1.00 3 0.6667 0.3333 0.0025 0.0 Fe = 1.00 4 0.2446 0.4148 0.1229 0.0 S = 1.00 5 0.3183 0.3453 0.0907 0.0 O = 1.00 6 0.1078 0.3104 0.1547 0.0 O = 1.00 7 0.2195 0.4943 0.0601 0.0 O = 1.00 8 0.3356 0.5156 0.1844 0.0 O = 1.00 9 0.1643 0.0699 0.0616 0.0 H(2)O = 1.00 10 0.4493 0.1163 0.2098 0.0 H(2)O = 1.00 11 0.572 0.1625 0.071 0.0 H(2)O = 1.00 12 0.1828 0.0143 0.0866 0.0 H = 1.00 13 0.2182 0.1551 0.0749 0.0 H = 1.00 14 0.3721 0.0379 0.2081 0.0 H = 1.00 15 0.517 0.1125 0.2319 0.0 H = 0.5 , H = 0.0 16 0.4203 0.1621 0.2362 0.0 H = 0.5 , H = 0.0 17 0.5964 0.1003 0.0732 0.0 H = 1.00 18 0.5298 0.1448 0.1145 0.0 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.3333 0.6667 0.25 3 3 0.6667 0.3333 0.0025 4 4 0.2446 0.4148 0.1229 5 5 0.3183 0.3453 0.0907 6 6 0.1078 0.3104 0.1547 7 7 0.2195 0.4943 0.0601 8 8 0.3356 0.5156 0.1844 9 9 0.1643 0.0699 0.0616 10 10 0.4493 0.1163 0.2098 11 11 0.572 0.1625 0.071 12 12 0.1828 0.0143 0.0866 13 13 0.2182 0.1551 0.0749 14 14 0.3721 0.0379 0.2081 15 15 0.517 0.1125 0.2319 16 16 0.4203 0.1621 0.2362 17 17 0.5964 0.1003 0.0732 18 18 0.5298 0.1448 0.1145 19 4 0.5852 0.8298 0.1229 20 4 0.1702 0.7554 0.1229 21 5 0.6547 0.973 0.0907 22 5 0.027 0.6817 0.0907 23 6 0.6896 0.7974 0.1547 24 6 0.2026 0.8922 0.1547 25 7 0.5057 0.7252 0.0601 26 7 0.2748 0.7805 0.0601 27 8 0.4844 0.82 0.1844 28 8 0.18 0.6644 0.1844 29 9 0.9301 0.0945 0.0616 30 9 0.9055 0.8357 0.0616 31 10 0.8838 0.3331 0.2098 32 10 0.6669 0.5507 0.2098 33 11 0.8375 0.4095 0.071 34 11 0.5905 0.428 0.071 35 12 0.9857 0.1685 0.0866 36 12 0.8315 0.8172 0.0866 37 13 0.8449 0.0631 0.0749 38 13 0.9369 0.7818 0.0749 39 14 0.9621 0.3342 0.2081 40 14 0.6658 0.6279 0.2081 41 15 0.8875 0.4045 0.2319 42 15 0.5955 0.483 0.2319 43 16 0.8379 0.2582 0.2362 44 16 0.7418 0.5797 0.2362 45 17 0.8997 0.4961 0.0732 46 17 0.5039 0.4036 0.0732 47 18 0.8552 0.385 0.1145 48 18 0.615 0.4702 0.1145 49 1 0.0 0.0 0.5 50 2 0.6667 0.3333 0.75 51 3 0.3333 0.6667 0.5025 52 4 0.4148 0.2446 0.6229 53 5 0.3453 0.3183 0.5907 54 6 0.3104 0.1078 0.6547 55 7 0.4943 0.2195 0.5601 56 8 0.5156 0.3356 0.6844 57 9 0.0699 0.1643 0.5616 58 10 0.1163 0.4493 0.7098 59 11 0.1625 0.572 0.571 60 12 0.0143 0.1828 0.5866 61 13 0.1551 0.2182 0.5749 62 14 0.0379 0.3721 0.7081 63 15 0.1125 0.517 0.7319 64 16 0.1621 0.4203 0.7362 65 17 0.1003 0.5964 0.5732 66 18 0.1448 0.5298 0.6145 67 4 0.8298 0.5852 0.6229 68 4 0.7554 0.1702 0.6229 69 5 0.973 0.6547 0.5907 70 5 0.6817 0.027 0.5907 71 6 0.7974 0.6896 0.6547 72 6 0.8922 0.2026 0.6547 73 7 0.7252 0.5057 0.5601 74 7 0.7805 0.2748 0.5601 75 8 0.82 0.4844 0.6844 76 8 0.6644 0.18 0.6844 77 9 0.0945 0.9301 0.5616 78 9 0.8357 0.9055 0.5616 79 10 0.3331 0.8838 0.7098 80 10 0.5507 0.6669 0.7098 81 11 0.4095 0.8375 0.571 82 11 0.428 0.5905 0.571 83 12 0.1685 0.9857 0.5866 84 12 0.8172 0.8315 0.5866 85 13 0.0631 0.8449 0.5749 86 13 0.7818 0.9369 0.5749 87 14 0.3342 0.9621 0.7081 88 14 0.6279 0.6658 0.7081 89 15 0.4045 0.8875 0.7319 90 15 0.483 0.5955 0.7319 91 16 0.2582 0.8379 0.7362 92 16 0.5797 0.7418 0.7362 93 17 0.4961 0.8997 0.5732 94 17 0.4036 0.5039 0.5732 95 18 0.385 0.8552 0.6145 96 18 0.4702 0.615 0.6145 97 3 0.3333 0.6667 0.9975 98 4 0.7554 0.5852 0.8771 99 5 0.6817 0.6547 0.9093 100 6 0.8922 0.6896 0.8453 101 7 0.7805 0.5057 0.9399 102 8 0.6644 0.4844 0.8156 103 9 0.8357 0.9301 0.9384 104 10 0.5507 0.8837 0.7902 105 11 0.428 0.8375 0.929 106 12 0.8172 0.9857 0.9134 107 13 0.7818 0.8449 0.9251 108 14 0.6279 0.9621 0.7919 109 15 0.483 0.8875 0.7681 110 16 0.5797 0.8379 0.7638 111 17 0.4036 0.8997 0.9268 112 18 0.4702 0.8552 0.8855 113 4 0.4148 0.1702 0.8771 114 4 0.8298 0.2446 0.8771 115 5 0.3453 0.027 0.9093 116 5 0.973 0.3183 0.9093 117 6 0.3104 0.2026 0.8453 118 6 0.7974 0.1078 0.8453 119 7 0.4943 0.2748 0.9399 120 7 0.7252 0.2195 0.9399 121 8 0.5156 0.18 0.8156 122 8 0.82 0.3356 0.8156 123 9 0.0699 0.9055 0.9384 124 9 0.0945 0.1643 0.9384 125 10 0.1162 0.6669 0.7902 126 10 0.3331 0.4493 0.7902 127 11 0.1625 0.5905 0.929 128 11 0.4095 0.572 0.929 129 12 0.0143 0.8315 0.9134 130 12 0.1685 0.1828 0.9134 131 13 0.1551 0.9369 0.9251 132 13 0.0631 0.2182 0.9251 133 14 0.0379 0.6658 0.7919 134 14 0.3342 0.3721 0.7919 135 15 0.1125 0.5955 0.7681 136 15 0.4045 0.517 0.7681 137 16 0.1621 0.7418 0.7638 138 16 0.2582 0.4203 0.7638 139 17 0.1003 0.5039 0.9268 140 17 0.4961 0.5964 0.9268 141 18 0.1448 0.615 0.8855 142 18 0.385 0.5298 0.8855 143 3 0.6667 0.3333 0.4975 144 4 0.5852 0.7554 0.3771 145 5 0.6547 0.6817 0.4093 146 6 0.6896 0.8922 0.3453 147 7 0.5057 0.7805 0.4399 148 8 0.4844 0.6644 0.3156 149 9 0.9301 0.8357 0.4384 150 10 0.8837 0.5507 0.2902 151 11 0.8375 0.428 0.429 152 12 0.9857 0.8172 0.4134 153 13 0.8449 0.7818 0.4251 154 14 0.9621 0.6279 0.2919 155 15 0.8875 0.483 0.2681 156 16 0.8379 0.5797 0.2638 157 17 0.8997 0.4036 0.4268 158 18 0.8552 0.4702 0.3855 159 4 0.1702 0.4148 0.3771 160 4 0.2446 0.8298 0.3771 161 5 0.027 0.3453 0.4093 162 5 0.3183 0.973 0.4093 163 6 0.2026 0.3104 0.3453 164 6 0.1078 0.7974 0.3453 165 7 0.2748 0.4943 0.4399 166 7 0.2195 0.7252 0.4399 167 8 0.18 0.5156 0.3156 168 8 0.3356 0.82 0.3156 169 9 0.9055 0.0699 0.4384 170 9 0.1643 0.0945 0.4384 171 10 0.6669 0.1162 0.2902 172 10 0.4493 0.3331 0.2902 173 11 0.5905 0.1625 0.429 174 11 0.572 0.4095 0.429 175 12 0.8315 0.0143 0.4134 176 12 0.1828 0.1685 0.4134 177 13 0.9369 0.1551 0.4251 178 13 0.2182 0.0631 0.4251 179 14 0.6658 0.0379 0.2919 180 14 0.3721 0.3342 0.2919 181 15 0.5955 0.1125 0.2681 182 15 0.517 0.4045 0.2681 183 16 0.7418 0.1621 0.2638 184 16 0.4203 0.2582 0.2638 185 17 0.5039 0.1003 0.4268 186 17 0.5964 0.4961 0.4268 187 18 0.615 0.1448 0.3855 188 18 0.5298 0.385 0.3855 X-ray density (g/cm cub.) = 2.14 MU (1/cm) = 93.718 Mass attenuation coefficient (cm**2/g) = 43.882 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Al 2.484 6 1.8796 9 1.8795 9 1.8795 9 1.8796 9 1.8795 9 1.8795 9 2 Fe 2.76 6 2.003 8 2.0029 8 2.0028 8 2.003 8 2.0029 8 2.0028 8 3 Fe 2.76 6 1.995 11 1.995 11 1.995 11 1.9709 7 1.971 7 1.9708 7 4 S 2.148 4 1.4606 5 1.4559 6 1.4871 7 1.4847 8 5 O 3.432 5 2.3953 6 2.4143 7 2.386 8 2.6552 9 2.6585 11 6 O 3.432 8 2.3953 5 2.3813 7 2.4247 8 3.378 9 2.6959 9 2.7431 10 3.4118 6 3.3768 8 7 O 3.432 8 2.4143 5 2.3813 6 2.4212 8 2.8689 7 2.8689 7 2.9882 8 2.6728 11 2.8735 11 8 O 3.432 10 2.386 5 2.4247 6 2.4212 7 2.9882 7 2.8769 8 2.8769 8 2.7654 8 3.3768 6 2.8097 8 3.3519 10 9 H(2)O 3.6 8 2.6552 5 3.378 6 2.6959 6 2.6992 9 2.6992 9 3.4336 5 2.6162 9 2.6163 9 10 H(2)O 3.6 6 2.6416 11 2.7431 6 3.4663 8 3.3519 8 2.7424 10 2.7353 10 11 H(2)O 3.6 7 2.6416 10 2.6585 5 2.8013 11 2.8013 11 3.5005 5 2.8737 7 2.6727 7 12 H 1.8 1 0.8441 9 13 H 1.8 1 0.8458 9 14 H 1.8 1 0.8493 10 15 H ,H 1.8 1 0.8482 10 16 H ,H 1.8 1 0.8442 10 17 H 1.8 1 0.8448 11 18 H 1.8 2 1.7989 10 0.8438 11 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 1 0 0 5.432 10.864 0.053 220.19 6 101.9 443.6 2 0 0 2 6.018 12.036 0.059 178.97 2 131.8 201.0 3 1 0 1 6.212 12.425 0.06 167.82 12 120.4 943.4 4 1 0 2 8.121 16.242 0.079 97.28 12 43.0 69.9 5 1 1 0 9.437 18.875 0.092 71.46 6 150.3 313.2 6 1 0 3 10.577 21.155 0.103 56.45 12 22.9 11.5 7 2 0 0 10.914 21.828 0.106 52.89 6 125.1 160.7 8 1 1 -2 11.223 22.446 0.109 49.91 6 63.1 38.5 9 1 1 2 11.223 22.446 0.109 49.91 6 172.3 287.3 10 2 0 1 11.33 22.66 0.11 48.93 12 59.1 66.2 11 0 0 4 12.104 24.208 0.117 42.61 2 99.4 27.2 12 2 0 2 12.499 24.999 0.121 39.83 12 5.5 0.5 13 1 0 4 13.301 26.602 0.129 34.93 12 46.8 29.6 14 2 0 3 14.249 28.498 0.138 30.18 12 157.9 292.0 15 2 1 0 14.505 29.011 0.14 29.06 12 56.6 36.2 16 2 1 -1 14.827 29.653 0.143 27.73 12 123.1 162.9 17 2 1 1 14.827 29.653 0.143 27.73 12 8.1 0.7 18 1 1 -4 15.438 30.875 0.149 25.43 6 124.1 76.0 19 1 1 4 15.438 30.875 0.149 25.43 6 286.7 405.3 20 2 1 -2 15.755 31.51 0.152 24.34 12 8.7 0.7 21 2 1 2 15.755 31.51 0.152 24.34 12 51.7 25.2 22 1 0 5 16.182 32.363 0.156 22.97 12 57.0 28.9 23 2 0 4 16.411 32.822 0.158 22.28 12 33.7 9.8 24 3 0 0 16.499 32.999 0.159 22.03 6 44.8 8.6 25 3 0 1 16.786 33.573 0.161 21.22 12 120.4 119.4 26 2 1 -3 17.203 34.405 0.165 20.12 12 154.6 186.5 27 2 1 3 17.203 34.405 0.165 20.12 12 31.0 7.5 28 3 0 2 17.622 35.245 0.169 19.08 12 49.9 18.4 29 0 0 6 18.333 36.666 0.176 17.5 2 93.9 10.0 30 2 0 5 18.865 37.731 0.181 16.43 12 140.6 126.1 31 3 0 3 18.944 37.888 0.181 16.28 12 210.6 280.2 32 2 1 -4 19.066 38.132 0.183 16.05 12 107.1 71.4 33 2 1 4 19.066 38.132 0.183 16.05 12 91.6 52.3 34 2 2 0 19.144 38.288 0.183 15.91 6 38.4 4.6 35 1 0 6 19.176 38.352 0.184 15.85 12 4.3 0.1 36 3 1 0 19.958 39.916 0.191 14.5 12 36.3 7.4 37 2 2 -2 20.139 40.277 0.192 14.22 6 55.6 8.5 38 2 2 2 20.139 40.277 0.192 14.22 6 1.9 0.0 39 3 1 -1 20.202 40.404 0.193 14.12 12 34.5 6.5 40 3 1 1 20.202 40.404 0.193 14.12 12 15.1 1.2 41 3 0 4 20.673 41.345 0.197 13.41 12 159.3 132.0 42 1 1 -6 20.776 41.551 0.198 13.26 6 118.2 36.0 43 1 1 6 20.776 41.551 0.198 13.26 6 39.0 3.9 44 3 1 -2 20.92 41.841 0.2 13.06 12 25.3 3.2 45 3 1 2 20.92 41.841 0.2 13.06 12 58.1 17.1 46 2 1 -5 21.257 42.513 0.203 12.6 12 47.1 10.8 47 2 1 5 21.257 42.513 0.203 12.6 12 9.7 0.5 48 2 0 6 21.538 43.077 0.205 12.23 12 35.7 6.0 49 3 1 -3 22.075 44.15 0.21 11.57 12 84.7 32.2 50 3 1 3 22.075 44.15 0.21 11.57 12 65.5 19.3 51 4 0 0 22.252 44.503 0.212 11.37 6 88.4 17.2 52 1 0 7 22.27 44.54 0.212 11.35 12 26.4 3.1 53 4 0 1 22.475 44.951 0.214 11.11 12 40.9 7.2 54 3 0 5 22.735 45.471 0.216 10.83 12 72.5 22.1 55 2 2 -4 22.908 45.816 0.218 10.65 6 207.7 89.1 56 2 2 4 22.908 45.816 0.218 10.65 6 25.8 1.4 57 4 0 2 23.136 46.273 0.22 10.41 12 19.5 1.5 58 3 1 -4 23.615 47.231 0.224 9.94 12 41.1 6.5 59 3 1 4 23.615 47.231 0.224 9.94 12 39.1 5.9 60 2 1 -6 23.708 47.416 0.225 9.85 12 33.5 4.3 61 2 1 6 23.708 47.416 0.225 9.85 12 35.5 4.8 62 4 0 3 24.207 48.414 0.229 9.39 12 9.6 0.3 63 3 2 0 24.371 48.743 0.231 9.25 12 64.2 14.8 64 2 0 7 24.389 48.777 0.231 9.24 12 15.3 0.8 65 3 2 -1 24.58 49.16 0.233 9.07 12 29.6 3.1 66 3 2 1 24.58 49.16 0.233 9.07 12 58.7 12.1 67 0 0 8 24.795 49.591 0.234 8.89 2 20.1 0.2 68 3 0 6 25.074 50.147 0.237 8.67 12 38.3 4.9 69 3 2 -2 25.199 50.398 0.238 8.57 12 52.4 9.1 70 3 2 2 25.199 50.398 0.238 8.57 12 2.9 0.0 71 1 0 8 25.463 50.927 0.24 8.37 12 32.3 3.4 72 3 1 -5 25.49 50.981 0.241 8.35 12 96.4 30.1 73 3 1 5 25.49 50.981 0.241 8.35 12 38.3 4.8 74 4 0 4 25.649 51.298 0.242 8.24 12 35.3 4.0 75 4 1 0 25.711 51.421 0.243 8.19 12 95.0 28.7 76 4 1 -1 25.911 51.823 0.244 8.05 12 60.5 11.4 77 4 1 1 25.911 51.823 0.244 8.05 12 13.4 0.6 78 3 2 -3 26.206 52.412 0.247 7.84 12 36.6 4.1 79 3 2 3 26.206 52.412 0.247 7.84 12 1.6 0.0 80 2 1 -7 26.378 52.756 0.248 7.73 12 67.7 13.7 81 2 1 7 26.378 52.756 0.248 7.73 12 10.2 0.3 82 4 1 -2 26.508 53.015 0.249 7.64 12 45.2 6.0 83 4 1 2 26.508 53.015 0.249 7.64 12 22.3 1.5 84 1 1 -8 26.763 53.525 0.252 7.48 6 87.1 11.0 85 1 1 8 26.763 53.525 0.252 7.48 6 9.3 0.1 86 2 2 -6 27.026 54.052 0.254 7.31 6 178.2 45.0 87 2 2 6 27.026 54.052 0.254 7.31 6 93.0 12.3 88 2 0 8 27.396 54.792 0.257 7.09 12 85.1 19.9 89 4 0 5 27.422 54.844 0.257 7.07 12 49.3 6.7 90 4 1 -3 27.481 54.962 0.258 7.04 12 3.9 0.0 91 4 1 3 27.481 54.962 0.258 7.04 12 129.2 45.6 92 3 2 -4 27.573 55.145 0.259 6.99 12 25.6 1.8 93 3 2 4 27.573 55.145 0.259 6.99 12 33.3 3.0 94 3 0 7 27.647 55.294 0.259 6.94 12 41.9 4.7 95 3 1 -6 27.656 55.311 0.259 6.94 12 31.3 2.6 96 3 1 6 27.656 55.311 0.259 6.94 12 51.8 7.2 97 5 0 0 28.251 56.503 0.265 6.61 6 26.6 0.9 98 5 0 1 28.44 56.88 0.266 6.51 12 5.2 0.1 99 1 0 9 28.764 57.529 0.269 6.35 12 61.2 9.2 100 4 1 -4 28.806 57.612 0.269 6.33 12 183.5 82.6 101 4 1 4 28.806 57.612 0.269 6.33 12 111.5 30.5 102 5 0 2 29.0 58.001 0.271 6.23 12 28.5 2.0 103 2 1 -8 29.241 58.482 0.273 6.12 12 46.1 5.0 104 2 1 8 29.241 58.482 0.273 6.12 12 20.8 1.0 105 3 2 -5 29.266 58.531 0.273 6.1 12 14.4 0.5 106 3 2 5 29.266 58.531 0.273 6.1 12 14.2 0.5 107 3 3 0 29.466 58.933 0.275 6.01 6 198.7 46.1 108 4 0 6 29.49 58.979 0.275 6.0 12 10.2 0.2 109 5 0 3 29.92 59.839 0.279 5.81 12 9.7 0.2 110 4 2 0 30.062 60.124 0.28 5.75 12 24.6 1.4 111 3 1 -7 30.077 60.154 0.28 5.74 12 39.2 3.4 112 3 1 7 30.077 60.154 0.28 5.74 12 67.5 10.1 113 3 3 -2 30.196 60.392 0.281 5.69 6 157.2 27.3 114 3 3 2 30.196 60.392 0.281 5.69 6 128.2 18.1 115 4 2 -1 30.243 60.487 0.282 5.67 12 32.0 2.3 116 4 2 1 30.243 60.487 0.282 5.67 12 66.8 9.8 117 3 0 8 30.431 60.862 0.283 5.59 12 139.9 42.5 118 4 1 -5 30.455 60.91 0.283 5.58 12 57.6 7.2 119 4 1 5 30.455 60.91 0.283 5.58 12 133.6 38.7 120 2 0 9 30.556 61.111 0.284 5.54 12 43.5 4.1 121 4 2 -2 30.783 61.567 0.286 5.45 12 31.3 2.1 122 4 2 2 30.783 61.567 0.286 5.45 12 33.7 2.4 123 5 0 4 31.179 62.357 0.289 5.3 12 102.4 21.6 124 3 2 -6 31.256 62.511 0.29 5.27 12 94.9 18.4 125 3 2 6 31.256 62.511 0.29 5.27 12 37.4 2.9 126 0 0 10 31.616 63.232 0.293 5.14 2 42.1 0.6 127 4 2 -3 31.671 63.343 0.293 5.12 12 22.0 1.0 128 4 2 3 31.671 63.343 0.293 5.12 12 45.8 4.2 129 5 1 0 31.809 63.618 0.295 5.07 12 71.9 10.2 130 4 0 7 31.824 63.647 0.295 5.07 12 88.0 15.2 131 5 1 -1 31.985 63.969 0.296 5.01 12 31.8 2.0 132 5 1 1 31.985 63.969 0.296 5.01 12 18.9 0.7 133 2 2 -8 32.166 64.332 0.298 4.95 6 160.8 24.8 134 2 2 8 32.166 64.332 0.298 4.95 6 296.2 84.2 135 1 0 10 32.188 64.377 0.298 4.94 12 41.3 3.3 136 2 1 -9 32.287 64.575 0.299 4.91 12 85.8 14.0 137 2 1 9 32.287 64.575 0.299 4.91 12 52.8 5.3 138 3 3 -4 32.326 64.653 0.299 4.9 6 101.8 9.8 139 3 3 4 32.326 64.653 0.299 4.9 6 4.7 0.0 140 4 1 -6 32.402 64.803 0.3 4.87 12 73.3 10.1 141 4 1 6 32.402 64.803 0.3 4.87 12 96.4 17.5 142 5 1 -2 32.508 65.016 0.3 4.84 12 54.4 5.5 143 5 1 2 32.508 65.016 0.3 4.84 12 73.3 10.1 144 3 1 -8 32.733 65.467 0.302 4.77 12 76.4 10.8 145 3 1 8 32.733 65.467 0.302 4.77 12 53.9 5.4 146 5 0 5 32.756 65.513 0.302 4.76 12 9.1 0.2 147 4 2 -4 32.892 65.784 0.304 4.72 12 65.8 7.9 148 4 2 4 32.892 65.784 0.304 4.72 12 13.5 0.3 149 1 1 -10 33.317 66.634 0.307 4.59 6 25.2 0.6 150 1 1 10 33.317 66.634 0.307 4.59 6 4.7 0.0 151 5 1 -3 33.371 66.741 0.307 4.57 12 73.6 9.6 152 5 1 3 33.371 66.741 0.307 4.57 12 46.5 3.8 153 3 0 9 33.414 66.828 0.308 4.56 12 7.8 0.1 154 3 2 -7 33.519 67.038 0.309 4.53 12 69.1 8.4 155 3 2 7 33.519 67.038 0.309 4.53 12 101.6 18.1 156 2 0 10 33.874 67.748 0.312 4.43 12 21.0 0.8 157 4 0 8 34.405 68.811 0.316 4.29 12 23.2 0.9 158 4 2 -5 34.428 68.856 0.316 4.29 12 30.1 1.5 159 4 2 5 34.428 68.856 0.316 4.29 12 10.1 0.2 160 5 1 -4 34.56 69.12 0.317 4.25 12 6.9 0.1 161 5 1 4 34.56 69.12 0.317 4.25 12 47.1 3.7 162 6 0 0 34.612 69.223 0.318 4.24 6 141.5 16.5 163 4 1 -7 34.626 69.251 0.318 4.24 12 115.5 21.9 164 4 1 7 34.626 69.251 0.318 4.24 12 2.9 0.0 165 5 0 6 34.633 69.266 0.318 4.23 12 27.6 1.3 166 6 0 1 34.78 69.56 0.319 4.2 12 22.5 0.8 167 4 3 0 35.159 70.318 0.322 4.11 12 25.3 1.0 168 6 0 2 35.282 70.565 0.323 4.08 12 10.0 0.2 169 4 3 -1 35.326 70.652 0.323 4.07 12 27.4 1.2 170 4 3 1 35.326 70.652 0.323 4.07 12 8.6 0.1 171 2 1 -10 35.52 71.04 0.325 4.02 12 0.7 0.0 172 2 1 10 35.52 71.04 0.325 4.02 12 26.6 1.1 173 3 1 -9 35.614 71.229 0.326 4.0 12 2.3 0.0 174 3 1 9 35.614 71.229 0.326 4.0 12 53.4 4.4 175 3 3 -6 35.724 71.447 0.326 3.98 6 97.1 7.3 176 3 3 6 35.724 71.447 0.326 3.98 6 10.0 0.1 177 1 0 11 35.758 71.517 0.327 3.97 12 16.8 0.4 178 4 3 -2 35.825 71.65 0.327 3.96 12 36.6 2.1 179 4 3 2 35.825 71.65 0.327 3.96 12 49.7 3.8 180 3 2 -8 36.04 72.081 0.329 3.91 12 76.5 8.9 181 3 2 8 36.04 72.081 0.329 3.91 12 78.2 9.3 182 5 1 -5 36.062 72.125 0.329 3.91 12 38.9 2.3 183 5 1 5 36.062 72.125 0.329 3.91 12 8.9 0.1 184 6 0 3 36.113 72.226 0.329 3.9 12 15.3 0.4 185 5 2 0 36.243 72.485 0.33 3.87 12 126.1 23.9 186 4 2 -6 36.264 72.527 0.331 3.86 12 39.9 2.4 187 4 2 6 36.264 72.527 0.331 3.86 12 11.9 0.2 188 5 2 -1 36.408 72.815 0.332 3.84 12 60.7 5.5 189 5 2 1 36.408 72.815 0.332 3.84 12 50.1 3.7 190 3 0 10 36.599 73.199 0.333 3.8 12 99.2 14.5 191 4 3 -3 36.651 73.301 0.334 3.79 12 42.5 2.7 192 4 3 3 36.651 73.301 0.334 3.79 12 40.2 2.4 193 5 0 7 36.793 73.586 0.335 3.76 12 15.7 0.4 194 5 2 -2 36.901 73.801 0.336 3.74 12 125.7 22.9 195 5 2 2 36.901 73.801 0.336 3.74 12 18.8 0.5 196 4 1 -8 37.113 74.227 0.337 3.7 12 153.4 33.8 197 4 1 8 37.113 74.227 0.337 3.7 12 145.1 30.2 198 4 0 9 37.227 74.454 0.338 3.68 12 1.5 0.0 199 6 0 4 37.263 74.527 0.338 3.67 12 117.3 19.6 200 2 0 11 37.368 74.737 0.339 3.65 12 42.7 2.6 201 5 2 -3 37.717 75.434 0.342 3.59 12 9.0 0.1 202 5 2 3 37.717 75.434 0.342 3.59 12 5.7 0.0 203 4 3 -4 37.795 75.59 0.343 3.58 12 35.6 1.8 204 4 3 4 37.795 75.59 0.343 3.58 12 20.2 0.6 205 5 1 -6 37.865 75.731 0.343 3.57 12 56.4 4.4 206 5 1 6 37.865 75.731 0.343 3.57 12 71.8 7.1 207 2 2 -10 38.196 76.392 0.346 3.51 6 17.2 0.2 208 2 2 10 38.196 76.392 0.346 3.51 6 28.2 0.5 209 6 1 0 38.373 76.747 0.347 3.48 12 46.2 2.9 210 4 2 -7 38.387 76.773 0.347 3.48 12 86.5 10.1 211 4 2 7 38.387 76.773 0.347 3.48 12 19.1 0.5 212 6 1 -1 38.535 77.07 0.348 3.46 12 23.5 0.7 213 6 1 1 38.535 77.07 0.348 3.46 12 91.4 11.2 214 3 1 -10 38.723 77.446 0.35 3.43 12 31.2 1.3 215 3 1 10 38.723 77.446 0.35 3.43 12 23.2 0.7 216 6 0 5 38.724 77.448 0.35 3.43 12 12.9 0.2 217 3 2 -9 38.814 77.629 0.35 3.42 12 62.0 5.1 218 3 2 9 38.814 77.629 0.35 3.42 12 53.1 3.7 219 5 2 -4 38.85 77.701 0.351 3.41 12 111.9 16.6 220 5 2 4 38.85 77.701 0.351 3.41 12 114.9 17.5 221 2 1 -11 38.954 77.908 0.351 3.4 12 38.7 2.0 222 2 1 11 38.954 77.908 0.351 3.4 12 44.3 2.6 223 0 0 12 38.982 77.963 0.352 3.39 2 52.9 0.6 224 6 1 -2 39.019 78.037 0.352 3.39 12 59.6 4.7 225 6 1 2 39.019 78.037 0.352 3.39 12 58.7 4.5 226 5 0 8 39.228 78.455 0.354 3.36 12 41.3 2.2 227 4 3 -5 39.249 78.498 0.354 3.35 12 5.6 0.0 228 4 3 5 39.249 78.498 0.354 3.35 12 87.1 9.9 229 1 0 12 39.506 79.011 0.356 3.32 12 13.2 0.2 230 6 1 -3 39.821 79.642 0.358 3.28 12 9.2 0.1 231 6 1 3 39.821 79.642 0.358 3.28 12 75.7 7.3 232 4 1 -9 39.862 79.724 0.358 3.27 12 0.7 0.0 233 4 1 9 39.862 79.724 0.358 3.27 12 93.5 11.1 234 5 1 -7 39.96 79.919 0.359 3.26 12 0.5 0.0 235 5 1 7 39.96 79.919 0.359 3.26 12 36.7 1.7 236 3 0 11 40.0 80.001 0.359 3.25 12 10.0 0.1 237 3 3 -8 40.272 80.544 0.361 3.22 6 182.6 20.8 238 3 3 8 40.272 80.544 0.361 3.22 6 63.3 2.5 239 4 0 10 40.292 80.585 0.361 3.22 12 15.2 0.3 240 5 2 -5 40.294 80.587 0.362 3.22 12 7.4 0.1 241 5 2 5 40.294 80.587 0.362 3.22 12 25.0 0.8 242 6 0 6 40.488 80.975 0.363 3.2 12 65.2 5.3 243 1 1 -12 40.548 81.097 0.363 3.19 6 55.7 1.9 244 1 1 12 40.548 81.097 0.363 3.19 6 160.2 15.9 245 4 2 -8 40.792 81.584 0.365 3.16 12 32.2 1.3 246 4 2 8 40.792 81.584 0.365 3.16 12 15.1 0.3 247 6 1 -4 40.938 81.876 0.366 3.14 12 5.4 0.0 248 6 1 4 40.938 81.876 0.366 3.14 12 27.9 0.9 249 4 4 0 40.987 81.973 0.367 3.14 6 127.9 10.0 250 4 3 -6 41.007 82.014 0.367 3.14 12 6.6 0.1 251 4 3 6 41.007 82.014 0.367 3.14 12 6.2 0.0 252 2 0 12 41.067 82.135 0.367 3.13 12 7.2 0.1 253 5 3 0 41.505 83.009 0.37 3.09 12 16.1 0.3 254 7 0 0 41.505 83.009 0.37 3.09 6 16.9 0.2 255 4 4 -2 41.622 83.243 0.371 3.07 6 0.0 0.0 256 4 4 2 41.622 83.243 0.371 3.07 6 196.8 23.1 257 5 3 -1 41.663 83.326 0.372 3.07 12 20.8 0.5 258 5 3 1 41.663 83.326 0.372 3.07 12 42.7 2.2 259 7 0 1 41.663 83.326 0.372 3.07 12 73.1 6.4 260 3 2 -10 41.848 83.695 0.373 3.05 12 50.7 3.0 261 3 2 10 41.848 83.695 0.373 3.05 12 36.3 1.6 262 5 0 9 41.938 83.875 0.374 3.04 12 38.6 1.8 263 5 2 -6 42.041 84.083 0.374 3.03 12 24.9 0.7 264 5 2 6 42.041 84.083 0.374 3.03 12 69.9 5.8 265 3 1 -11 42.075 84.149 0.375 3.03 12 44.9 2.4 266 3 1 11 42.075 84.149 0.375 3.03 12 69.0 5.6 267 5 3 -2 42.138 84.277 0.375 3.03 12 14.9 0.3 268 5 3 2 42.138 84.277 0.375 3.03 12 12.1 0.2 269 7 0 2 42.138 84.277 0.375 3.03 12 6.8 0.1 270 5 1 -8 42.344 84.687 0.377 3.01 12 36.8 1.6 271 5 1 8 42.344 84.687 0.377 3.01 12 20.3 0.5 272 6 1 -5 42.365 84.73 0.377 3.01 12 94.0 10.3 273 6 1 5 42.365 84.73 0.377 3.01 12 5.7 0.0 274 6 0 7 42.55 85.1 0.378 2.99 12 0.9 0.0 275 2 1 -12 42.617 85.235 0.378 2.98 12 87.4 8.8 276 2 1 12 42.617 85.235 0.378 2.98 12 99.9 11.6 277 4 1 -10 42.879 85.758 0.38 2.96 12 120.8 16.8 278 4 1 10 42.879 85.758 0.38 2.96 12 22.8 0.6 279 5 3 -3 42.929 85.857 0.381 2.96 12 96.0 10.6 280 5 3 3 42.929 85.857 0.381 2.96 12 41.7 2.0 281 7 0 3 42.929 85.857 0.381 2.96 12 9.8 0.1 282 6 2 0 43.052 86.104 0.382 2.95 12 12.9 0.2 283 4 3 -7 43.065 86.13 0.382 2.95 12 18.8 0.4 284 4 3 7 43.065 86.13 0.382 2.95 12 73.0 6.1 285 6 2 -1 43.21 86.42 0.383 2.94 12 14.3 0.2 286 6 2 1 43.21 86.42 0.383 2.94 12 97.2 10.8 287 1 0 13 43.475 86.95 0.385 2.92 12 10.9 0.1 288 4 2 -9 43.483 86.966 0.385 2.92 12 11.3 0.1 289 4 2 9 43.483 86.966 0.385 2.92 12 72.3 5.9 290 4 4 -4 43.518 87.037 0.385 2.92 6 112.9 7.2 291 4 4 4 43.518 87.037 0.385 2.92 6 211.2 25.2 292 4 0 11 43.62 87.239 0.386 2.91 12 48.3 2.6 293 3 0 12 43.647 87.293 0.386 2.91 12 150.0 25.4 294 6 2 -2 43.683 87.366 0.386 2.9 12 11.6 0.2 295 6 2 2 43.683 87.366 0.386 2.9 12 36.0 1.5 296 5 3 -4 44.032 88.065 0.389 2.88 12 13.9 0.2 297 5 3 4 44.032 88.065 0.389 2.88 12 38.1 1.6 298 7 0 4 44.032 88.065 0.389 2.88 12 55.0 3.4 299 5 2 -7 44.093 88.187 0.389 2.88 12 16.6 0.3 300 5 2 7 44.093 88.187 0.389 2.88 12 39.5 1.7 301 6 1 -6 44.101 88.201 0.389 2.88 12 29.1 0.9 302 6 1 6 44.101 88.201 0.389 2.88 12 27.8 0.9 303 6 2 -3 44.471 88.942 0.392 2.86 12 0.9 0.0 304 6 2 3 44.471 88.942 0.392 2.86 12 68.9 5.3 305 6 0 8 44.915 89.83 0.395 2.83 12 46.9 2.4 306 5 0 10 44.935 89.87 0.395 2.83 12 11.7 0.2 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 1 0 0 5.432 10.864 9.44834 443.6 47.0 47.1 5.6 2 0 0 2 6.018 12.036 8.53125 201.0 21.3 21.3 5.6 3 1 0 1 6.212 12.425 8.26567 943.4 100.0 100.0 5.6 4 1 0 2 8.121 16.242 6.33197 69.9 7.4 7.4 5.6 5 1 1 0 9.437 18.875 5.455 313.2 33.2 33.1 5.6 6 1 0 3 10.577 21.155 4.87278 11.5 1.2 1.2 5.6 7 2 0 0 10.914 21.828 4.72417 160.7 17.0 16.9 5.6 8 1 1 2 11.223 22.446 4.59581 325.8 34.5 34.3 5.6 9 2 0 1 11.33 22.66 4.55288 66.2 7.0 7.0 5.6 10 0 0 4 12.104 24.208 4.26562 27.2 2.9 2.9 5.6 11 1 0 4 13.301 26.602 3.88778 29.6 3.1 3.1 5.6 12 2 0 3 14.249 28.498 3.63405 292.0 31.0 30.6 5.6 13 2 1 0 14.505 29.011 3.57114 36.2 3.8 3.8 5.6 14 2 1 1 14.827 29.653 3.4954 163.6 17.3 17.1 5.6 15 1 1 4 15.438 30.875 3.36025 481.2 51.0 50.3 5.6 16 2 1 2 15.755 31.51 3.29417 25.2 2.7 2.6 5.6 17 1 0 5 16.182 32.363 3.20957 28.9 3.1 3.0 5.6 18 2 0 4 16.411 32.822 3.16599 9.8 1.0 1.0 5.6 19 3 0 1 16.786 33.573 3.09713 119.4 12.7 12.5 5.7 20 2 1 3 17.203 34.405 3.02438 194.0 20.6 20.2 5.7 21 3 0 2 17.622 35.245 2.95455 18.4 2.0 1.9 5.7 22 0 0 6 18.333 36.666 2.84375 10.0 1.1 1.0 5.7 23 2 0 5 18.865 37.731 2.76628 126.1 13.4 13.1 5.7 24 3 0 3 18.944 37.888 2.75522 280.2 29.7 29.1 5.7 25 2 1 4 19.066 38.132 2.73822 123.6 13.1 12.9 5.7 26 3 0 4 20.673 41.345 2.53368 132.0 14.0 13.7 5.7 27 1 1 6 20.776 41.551 2.52167 39.9 4.2 4.1 5.7 28 3 1 2 20.92 41.841 2.50499 20.3 2.2 2.1 5.7 29 2 1 5 21.257 42.513 2.46718 11.3 1.2 1.2 5.7 30 3 1 3 22.075 44.15 2.38002 51.5 5.5 5.3 5.7 31 4 0 0 22.252 44.503 2.36208 20.3 2.2 2.1 5.7 32 3 0 5 22.735 45.471 2.31441 22.1 2.3 2.3 5.7 33 2 2 4 22.908 45.816 2.29791 90.4 9.6 9.3 5.7 34 3 1 4 23.615 47.231 2.23282 12.4 1.3 1.3 5.7 35 3 2 0 24.371 48.743 2.1676 15.6 1.7 1.6 5.7 36 3 2 1 24.58 49.16 2.15031 15.2 1.6 1.6 5.7 37 3 1 5 25.49 50.981 2.07839 38.2 4.1 3.9 5.8 38 4 1 0 25.711 51.421 2.0618 28.7 3.0 2.9 5.8 39 4 1 1 25.911 51.823 2.04691 12.0 1.3 1.2 5.8 40 2 1 7 26.378 52.756 2.01324 14.0 1.5 1.4 5.8 41 1 1 8 26.763 53.525 1.98638 11.1 1.2 1.1 5.8 42 2 2 6 27.026 54.052 1.96845 57.3 6.1 5.8 5.8 43 2 0 8 27.396 54.792 1.94389 26.6 2.8 2.7 5.8 44 4 1 3 27.481 54.962 1.93836 45.6 4.8 4.6 5.8 45 3 1 6 27.656 55.311 1.92707 14.6 1.5 1.5 5.8 46 4 1 4 28.806 57.612 1.85632 113.1 12.0 11.5 5.8 47 3 3 0 29.466 58.933 1.81833 46.3 4.9 4.7 5.8 48 3 1 7 30.077 60.154 1.78476 14.9 1.6 1.5 5.8 49 3 3 2 30.196 60.392 1.77839 45.4 4.8 4.6 5.8 50 4 2 1 30.243 60.487 1.77587 12.1 1.3 1.2 5.8 51 3 0 8 30.431 60.862 1.76597 88.3 9.4 8.9 5.8 52 5 0 4 31.179 62.357 1.72773 21.6 2.3 2.2 5.8 53 3 2 6 31.256 62.511 1.7239 21.3 2.3 2.1 5.8 54 4 0 7 31.824 63.647 1.69628 25.4 2.7 2.6 5.9 55 2 2 8 32.166 64.332 1.68012 112.4 11.9 11.3 5.9 56 2 1 9 32.287 64.575 1.6745 19.4 2.1 1.9 5.9 57 3 3 4 32.326 64.653 1.6727 9.9 1.0 1.0 5.9 58 4 1 6 32.402 64.803 1.66923 27.7 2.9 2.8 5.9 59 5 1 2 32.508 65.016 1.66436 15.6 1.7 1.6 5.9 60 3 1 8 32.733 65.467 1.65417 16.3 1.7 1.6 5.9 61 5 1 3 33.371 66.741 1.62613 13.5 1.4 1.3 5.9 62 3 2 7 33.519 67.038 1.61978 26.5 2.8 2.7 5.9 63 4 1 7 34.626 69.251 1.57417 39.7 4.2 4.0 5.9 64 3 2 8 36.04 72.081 1.52028 20.6 2.2 2.0 5.9 65 5 2 0 36.243 72.485 1.51294 26.5 2.8 2.6 5.9 66 3 0 10 36.599 73.199 1.50023 14.5 1.5 1.4 6.0 67 5 2 2 36.901 73.801 1.4897 23.4 2.5 2.3 6.0 68 4 1 8 37.113 74.227 1.48238 64.0 6.8 6.3 6.0 69 6 0 4 37.263 74.527 1.47727 19.6 2.1 1.9 6.0 70 5 1 6 37.865 75.731 1.45723 11.5 1.2 1.1 6.0 71 4 2 7 38.387 76.773 1.44044 13.5 1.4 1.3 6.0 72 6 1 1 38.535 77.07 1.43575 11.2 1.2 1.1 6.0 73 5 2 4 38.85 77.701 1.42591 34.0 3.6 3.3 6.0 74 4 3 5 39.249 78.498 1.41373 12.1 1.3 1.2 6.0 75 4 1 9 39.862 79.724 1.39555 11.1 1.2 1.1 6.0 76 3 3 8 40.272 80.544 1.38372 24.5 2.6 2.4 6.1 77 1 1 12 40.548 81.097 1.3759 17.8 1.9 1.7 6.1 78 4 4 0 40.987 81.973 1.36375 10.1 1.1 1.0 6.1 79 4 4 2 41.622 83.243 1.34665 23.1 2.4 2.2 6.1 80 6 1 5 42.365 84.73 1.32739 12.4 1.3 1.2 6.1 81 2 1 12 42.617 85.235 1.32102 20.4 2.2 2.0 6.1 82 4 1 10 42.879 85.758 1.31451 17.4 1.8 1.7 6.1 83 5 3 3 42.929 85.857 1.31329 12.7 1.3 1.2 6.1 84 6 2 1 43.21 86.42 1.3064 10.8 1.1 1.0 6.1 85 4 4 4 43.518 87.037 1.29898 32.4 3.4 3.1 6.1 86 3 0 12 43.647 87.293 1.29593 28.0 3.0 2.7 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) |