Kermesite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060742 Bonazzi P, Menchetti S, Sabelli C Neues Jahrbuch fur Mineralogie, Monatshefte 1987 (1987) 557-567 Structure refinement of kermesite: symmetry, twinning, and comparison with stibnite Locality: Braunsdorf, Czechoslovakia CELL PARAMETERS: 8.1250 10.6700 5.7720 102.800 110.640 100.920 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Sb 0.16800 0.63140 0.03810 1.000 1.090 Sb 0.66020 0.62980 0.01400 1.000 1.160 Sb 0.12530 0.85430 0.63230 1.000 1.470 Sb 0.65150 0.91460 0.67890 1.000 1.600 S 0.80980 0.70270 0.49620 1.000 1.370 S 0.29110 0.69250 0.51690 1.000 1.400 S 0.04670 0.90950 0.22550 1.000 1.260 S 0.52110 0.91060 0.22900 1.000 1.350 O 0.89960 0.56690 0.03520 1.000 1.310 O 0.41350 0.57240 0.07700 1.000 1.510 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 9 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 29.97277376 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.89 2.38 9.9477 0 1 0 12.80 3.11 6.9137 -1 1 0 16.78 76.94 5.2835 0 -1 1 17.29 10.74 5.1287 0 0 1 18.43 4.82 4.8152 -1 2 0 19.68 1.93 4.5112 -1 1 1 20.61 60.35 4.3098 0 -2 1 21.85 100.00 4.0681 0 1 1 23.00 8.43 3.8669 -1 -2 1 23.45 20.76 3.7929 -2 0 1 23.47 24.34 3.7909 -2 1 0 24.47 3.30 3.6379 1 2 0 24.49 13.55 3.6347 2 0 0 24.49 9.79 3.6345 -2 1 1 25.04 4.70 3.5569 1 0 1 25.77 6.35 3.4576 -1 2 1 26.89 7.57 3.3159 0 3 0 27.06 31.94 3.2957 0 -3 1 28.51 71.62 3.1309 2 1 0 28.52 77.22 3.1296 -2 2 1 28.66 5.93 3.1153 0 2 1 29.46 2.25 3.0322 1 -3 1 29.57 2.28 3.0212 1 1 1 30.07 2.94 2.9720 -1 -3 1 30.68 91.21 2.9140 -2 -2 1 30.71 86.43 2.9112 -2 3 0 31.87 2.86 2.8084 -1 0 2 32.81 6.24 2.7298 1 3 0 33.23 99.70 2.6961 0 -1 2 33.33 5.79 2.6883 -1 3 1 33.45 2.02 2.6787 -2 0 2 33.47 1.70 2.6774 2 -1 1 33.66 21.58 2.6623 -2 -1 2 33.69 18.53 2.6603 2 -2 1 33.93 16.39 2.6418 0 -2 2 34.53 2.19 2.5978 -1 4 0 34.57 5.60 2.5946 2 2 0 34.59 5.97 2.5931 -2 3 1 34.80 7.68 2.5777 0 -4 1 34.99 8.10 2.5644 0 0 2 35.67 2.90 2.5169 -2 1 2 35.68 3.60 2.5165 2 0 1 35.82 2.93 2.5071 1 -4 1 36.12 50.87 2.4869 0 4 0 36.27 14.62 2.4768 -2 -2 2 36.30 16.66 2.4745 2 -3 1 36.60 6.35 2.4554 0 3 1 38.92 2.03 2.3139 0 1 2 39.97 21.76 2.2557 2 1 1 39.97 19.66 2.2556 -2 2 2 40.83 1.11 2.2100 3 1 0 40.87 2.83 2.2078 -2 -3 2 40.91 3.43 2.2058 2 -4 1 41.69 3.12 2.1665 1 4 0 41.92 4.93 2.1552 2 3 0 41.92 3.99 2.1549 0 -4 2 41.94 4.50 2.1540 -2 4 1 43.31 7.78 2.0890 0 -5 1 43.36 2.13 2.0868 1 -5 1 43.50 4.91 2.0805 -1 5 0 44.61 54.35 2.0312 -4 1 1 45.04 6.11 2.0127 -2 -4 1 45.08 6.94 2.0111 -2 5 0 45.24 3.79 2.0044 0 4 1 45.86 6.21 1.9789 2 2 1 45.87 7.05 1.9785 -2 3 2 45.88 3.45 1.9779 -3 4 1 46.11 2.34 1.9687 1 1 2 46.24 3.33 1.9635 3 2 0 46.97 1.31 1.9345 -1 3 2 47.00 2.03 1.9334 -2 -4 2 47.04 2.10 1.9318 2 -5 1 47.66 7.20 1.9081 -2 -1 3 47.69 8.31 1.9071 2 -2 2 47.97 4.93 1.8965 -4 0 2 48.00 3.20 1.8955 -4 2 0 48.14 1.57 1.8902 -3 -3 2 48.19 1.08 1.8883 -4 1 0 48.31 11.46 1.8841 0 -5 2 49.60 3.99 1.8381 -4 -1 2 49.63 5.20 1.8367 -4 3 0 49.68 2.52 1.8350 -1 -5 2 50.15 2.41 1.8189 2 4 0 50.18 2.05 1.8180 -2 5 1 50.20 8.88 1.8173 4 0 0 50.20 9.56 1.8173 -4 2 2 50.73 7.11 1.7996 0 -2 3 51.20 15.73 1.7842 -2 -3 3 51.24 15.31 1.7829 2 -4 2 51.37 16.93 1.7788 -2 1 3 51.38 16.48 1.7785 2 0 2 51.43 18.10 1.7766 0 3 2 51.80 2.06 1.7649 1 2 2 51.92 3.46 1.7613 1 4 1 52.84 1.17 1.7327 -4 -2 1 52.92 2.41 1.7301 -1 6 0 52.93 5.05 1.7300 -4 -2 2 52.96 1.99 1.7289 -3 5 1 52.98 4.83 1.7284 -4 4 0 53.54 1.21 1.7117 -1 -4 3 53.57 3.73 1.7106 -2 -5 1 53.61 8.89 1.7096 0 0 3 53.61 3.77 1.7095 -2 6 0 53.88 1.28 1.7017 4 1 0 54.28 5.86 1.6901 -2 -5 2 54.30 1.80 1.6894 -3 -4 2 54.32 5.31 1.6888 2 -6 1 54.42 2.60 1.6859 -3 -4 1 54.45 6.08 1.6851 0 5 1 54.64 2.90 1.6797 -1 4 2 54.79 8.66 1.6754 0 -4 3 55.45 4.97 1.6570 -2 -4 3 55.49 4.57 1.6559 2 -5 2 55.79 2.77 1.6479 0 -6 2 56.22 2.73 1.6363 -1 -6 1 56.68 1.40 1.6240 -3 2 3 56.73 16.27 1.6228 -4 0 3 56.76 17.37 1.6219 4 -2 1 56.97 1.48 1.6164 1 -6 2 57.18 2.86 1.6109 -4 -1 3 57.23 2.78 1.6097 4 -3 1 57.76 1.23 1.5962 -4 -3 2 57.82 1.71 1.5947 -4 5 0 57.91 1.92 1.5925 -4 1 3 57.93 1.28 1.5920 4 -1 1 58.66 10.19 1.5738 -4 -3 1 58.71 10.20 1.5726 -4 5 1 59.01 1.11 1.5654 4 2 0 59.03 1.61 1.5648 -4 4 2 59.11 4.29 1.5629 2 5 0 59.14 4.46 1.5621 -2 6 1 59.84 1.95 1.5455 3 -6 1 60.25 1.69 1.5361 -1 6 1 60.84 1.08 1.5226 1 -7 1 61.02 1.54 1.5185 2 4 1 61.02 1.72 1.5184 1 5 1 61.04 1.63 1.5181 -2 5 2 61.08 2.67 1.5171 -2 -5 3 61.13 3.10 1.5161 2 -6 2 61.37 1.81 1.5106 2 2 2 61.38 1.63 1.5106 -2 3 3 61.68 1.59 1.5037 -3 3 3 61.80 1.86 1.5011 -3 5 2 62.06 2.86 1.4956 0 -7 1 62.50 3.68 1.4860 -2 -6 2 62.55 3.97 1.4850 2 -7 1 62.65 1.16 1.4828 -3 -5 1 62.77 1.09 1.4803 0 2 3 62.80 3.25 1.4796 -2 -6 1 62.84 1.40 1.4788 -4 -3 3 62.85 3.08 1.4787 -2 7 0 63.89 2.21 1.4570 -4 -4 2 63.96 1.81 1.4556 -4 6 0 64.22 1.82 1.4503 3 3 1 64.67 1.06 1.4413 1 -7 2 64.69 4.26 1.4409 -2 -2 4 64.72 3.84 1.4403 2 -3 3 64.91 1.20 1.4366 0 -6 3 65.40 1.22 1.4271 4 3 0 65.71 1.32 1.4210 -3 7 0 66.12 1.74 1.4133 -1 -7 1 67.81 3.40 1.3820 -4 -4 3 67.89 3.55 1.3807 4 -6 1 69.76 2.60 1.3480 0 -2 4 69.80 2.41 1.3474 -4 -1 4 69.85 1.90 1.3466 4 -3 2 69.86 3.34 1.3464 0 -3 4 69.97 2.67 1.3446 2 5 1 69.99 2.59 1.3442 -2 6 2 70.06 1.10 1.3431 -6 2 1 70.40 5.91 1.3374 4 2 1 70.42 5.66 1.3371 -4 4 3 70.42 1.60 1.3371 -1 7 1 70.65 1.04 1.3333 1 -8 1 71.13 1.41 1.3255 0 -1 4 71.25 1.28 1.3235 1 7 0 72.21 3.09 1.3082 -4 1 4 72.24 3.08 1.3078 4 -1 2 72.36 2.15 1.3059 0 -8 1 72.38 3.26 1.3056 -6 0 1 72.40 4.08 1.3053 -6 3 2 72.92 1.98 1.2973 4 4 0 72.97 2.11 1.2966 -4 6 2 73.20 3.03 1.2930 -4 -3 4 73.27 3.30 1.2919 4 -5 2 73.48 1.02 1.2888 0 -8 2 73.49 5.25 1.2886 -6 -1 2 73.54 4.50 1.2878 -6 4 1 74.29 2.49 1.2766 -2 2 4 74.30 2.35 1.2765 2 1 3 74.70 1.94 1.2707 0 7 1 75.14 1.88 1.2643 -6 0 3 75.19 1.24 1.2636 -6 3 0 76.24 1.27 1.2489 2 4 2 76.25 1.30 1.2487 -2 5 3 76.68 1.10 1.2428 -6 -1 3 76.74 1.59 1.2419 -6 4 0 76.96 2.47 1.2390 0 4 3 77.09 1.42 1.2372 1 3 3 78.46 2.94 1.2189 -2 -6 4 78.52 2.86 1.2183 2 -7 3 79.03 2.37 1.2116 6 0 0 79.04 1.78 1.2115 -6 3 3 79.56 1.19 1.2049 -4 -6 2 79.64 1.27 1.2038 -4 8 0 79.89 1.73 1.2006 0 -8 3 81.10 1.20 1.1858 -1 -8 3 83.10 1.09 1.1622 -6 4 3 83.57 1.72 1.1569 0 2 4 84.14 1.26 1.1505 2 -3 4 84.39 1.09 1.1478 0 -7 4 84.45 1.30 1.1471 6 -3 1 85.16 1.46 1.1393 2 -2 4 86.25 1.10 1.1277 2 -5 4 86.71 1.32 1.1229 4 -3 3 86.81 1.68 1.1219 4 -4 3 87.08 2.49 1.1191 -6 -2 4 87.17 2.31 1.1182 6 -5 1 87.23 2.72 1.1176 -6 2 4 87.26 2.52 1.1173 6 -1 1 87.56 1.80 1.1142 2 -1 4 89.19 1.17 1.0980 -4 9 0 89.37 2.58 1.0963 2 -6 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.