Bismuthinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061077 Kyono A, Kimata M American Mineralogist 89 (2004) 932-940 Structural variations induced by difference of the inert pair effect in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 Sample: Sb.910Bi1.090S3 CELL PARAMETERS: 11.2000 3.9800 11.1000 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Sb 0.47868 0.25000 0.32581 0.426 1.760 Bi 0.47868 0.25000 0.32581 0.574 1.760 Sb 0.34476 0.75000 0.03390 0.484 1.830 Bi 0.34476 0.75000 0.03390 0.516 1.830 S 0.28720 0.25000 0.19290 1.000 1.350 S 0.54910 0.75000 0.12760 1.000 1.350 S 0.37460 0.75000 0.44100 1.000 1.510 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 3 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 62.82027092 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.22 3.72 7.8840 1 0 1 15.83 30.94 5.6000 2 0 0 15.97 7.66 5.5500 0 0 2 17.74 35.52 4.9998 2 0 1 17.84 5.07 4.9729 1 0 2 22.56 43.70 3.9420 2 0 2 23.75 29.09 3.7464 0 1 1 25.06 41.81 3.5529 1 1 1 25.17 80.46 3.5386 3 0 1 25.35 78.02 3.5133 1 0 3 27.49 18.44 3.2441 2 1 0 28.67 34.45 3.1139 2 1 1 28.73 100.00 3.1074 1 1 2 28.82 14.52 3.0977 3 0 2 28.92 12.69 3.0870 2 0 3 31.95 87.65 2.8008 2 1 2 33.06 35.45 2.7099 0 1 3 33.26 4.47 2.6936 1 0 4 33.90 2.01 2.6445 3 1 1 34.04 22.70 2.6339 1 1 3 34.12 1.45 2.6280 3 0 3 35.92 41.38 2.4999 4 0 2 36.12 11.74 2.4865 2 0 4 36.77 17.51 2.4445 3 1 2 39.34 24.37 2.2901 4 1 0 40.21 34.07 2.2428 4 1 1 40.40 4.17 2.2327 4 0 3 40.44 12.21 2.2307 1 1 4 40.50 4.59 2.2271 3 0 4 41.16 2.55 2.1931 3 1 3 41.47 2.98 2.1776 1 0 5 42.71 4.60 2.1169 4 1 2 42.89 16.07 2.1088 2 1 4 43.57 10.98 2.0772 5 0 2 43.87 8.34 2.0638 2 0 5 45.59 33.58 1.9900 0 2 0 46.05 6.61 1.9710 4 0 4 46.64 2.63 1.9473 4 1 3 46.74 48.04 1.9435 3 1 4 46.86 26.01 1.9388 0 1 5 47.28 8.58 1.9226 5 1 1 47.45 5.97 1.9162 5 0 3 47.60 2.57 1.9104 1 1 5 47.66 15.76 1.9081 3 0 5 48.55 2.98 1.8751 2 2 0 48.79 9.33 1.8667 6 0 0 49.25 6.32 1.8500 0 0 6 49.28 3.93 1.8489 2 2 1 49.50 7.47 1.8415 5 1 2 49.52 2.25 1.8408 6 0 1 49.97 5.34 1.8253 1 0 6 51.44 8.22 1.7765 2 2 2 51.66 1.23 1.7693 6 0 2 52.06 3.75 1.7566 2 0 6 52.61 4.01 1.7396 4 0 5 52.78 18.03 1.7345 3 2 1 52.88 18.04 1.7315 1 2 3 53.04 15.80 1.7265 5 1 3 53.24 5.06 1.7206 3 1 5 54.28 16.06 1.6900 6 1 0 54.83 3.51 1.6743 3 2 2 54.89 3.35 1.6726 2 2 3 54.96 2.14 1.6708 6 1 1 55.11 2.77 1.6666 6 0 3 55.38 2.52 1.6591 1 1 6 57.59 1.70 1.6006 1 2 4 57.74 1.01 1.5966 5 1 4 59.36 15.38 1.5569 4 2 2 59.50 4.37 1.5537 2 2 4 59.93 2.61 1.5435 4 0 6 60.19 1.05 1.5374 7 0 2 60.20 2.63 1.5373 6 1 3 60.50 2.39 1.5302 3 1 6 60.70 7.37 1.5257 2 0 7 62.52 1.85 1.4856 4 2 3 62.60 2.07 1.4839 3 2 4 63.19 4.99 1.4714 7 1 1 63.31 1.40 1.4690 1 2 5 63.33 6.76 1.4686 7 0 3 64.78 2.32 1.4391 4 1 6 64.89 5.45 1.4370 5 2 2 65.04 3.42 1.4341 7 1 2 65.12 4.08 1.4325 2 2 5 65.31 2.69 1.4287 6 0 5 65.43 1.59 1.4264 5 0 6 65.52 9.36 1.4246 2 1 7 66.80 3.52 1.4004 4 2 4 67.42 1.43 1.3890 8 0 1 67.51 1.55 1.3875 0 0 8 67.58 4.15 1.3861 7 0 4 67.91 3.33 1.3803 5 2 3 68.08 8.77 1.3773 3 2 5 68.09 1.00 1.3770 1 0 8 68.98 5.36 1.3614 6 2 0 69.36 3.70 1.3549 0 2 6 69.57 1.33 1.3513 6 2 1 69.94 3.16 1.3451 1 2 6 69.96 7.79 1.3447 6 1 5 71.66 2.36 1.3169 2 2 6 71.85 1.67 1.3140 6 0 6 72.12 2.53 1.3097 4 2 5 72.21 1.55 1.3083 1 3 1 72.50 12.49 1.3037 4 1 7 72.66 5.39 1.3013 1 1 8 73.74 5.97 1.2848 8 1 2 73.91 1.68 1.2823 2 3 1 73.94 4.49 1.2818 1 3 2 74.22 1.87 1.2777 6 2 3 75.63 4.70 1.2574 2 3 2 76.24 2.00 1.2488 0 3 3 76.32 2.23 1.2478 6 1 6 76.80 1.38 1.2411 1 3 3 77.13 1.93 1.2367 9 0 1 77.32 2.31 1.2340 7 1 5 77.93 1.41 1.2259 1 0 9 78.41 1.97 1.2196 4 2 6 78.42 1.27 1.2195 3 3 2 79.09 5.61 1.2108 2 2 7 80.04 2.04 1.1989 4 3 0 80.55 3.12 1.1925 8 1 4 80.60 2.99 1.1920 4 3 1 80.75 1.10 1.1901 1 3 4 81.45 5.46 1.1816 7 2 3 81.50 1.96 1.1810 9 1 1 81.62 2.40 1.1795 5 0 8 81.75 3.46 1.1781 0 1 9 82.34 1.58 1.1711 3 0 9 82.39 1.59 1.1705 2 3 4 83.25 2.25 1.1606 6 2 5 83.36 1.30 1.1593 5 2 6 83.49 3.02 1.1578 7 1 6 85.12 5.73 1.1398 3 3 4 85.20 1.23 1.1390 8 2 1 85.21 3.10 1.1388 0 3 5 85.27 1.37 1.1382 0 2 8 85.34 3.66 1.1374 7 2 4 85.52 1.03 1.1355 5 3 1 85.52 1.89 1.1355 9 0 4 85.56 1.02 1.1350 8 1 5 85.95 1.14 1.1309 5 1 8 87.18 1.00 1.1181 5 3 2 87.55 1.04 1.1143 10 0 1 89.21 1.12 1.0979 10 0 2 89.35 1.60 1.0965 6 2 6 89.82 1.47 1.0919 9 1 4 89.95 2.40 1.0908 5 3 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.