Bismuthinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070617 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: 11.2940 3.9750 11.1330 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: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 3 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 61.70502226 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.16 3.76 7.9285 1 0 1 15.69 31.46 5.6470 2 0 0 15.92 7.70 5.5665 0 0 2 17.61 36.06 5.0362 2 0 1 17.76 5.11 4.9930 1 0 2 22.43 44.22 3.9643 2 0 2 23.77 28.97 3.7435 0 1 1 24.97 81.91 3.5663 3 0 1 25.06 41.73 3.5534 1 1 1 25.26 78.55 3.5256 1 0 3 27.44 18.49 3.2505 2 1 0 28.61 34.55 3.1202 2 1 1 28.63 14.78 3.1184 3 0 2 28.71 100.00 3.1098 1 1 2 28.79 12.83 3.1013 2 0 3 31.88 88.03 2.8069 2 1 2 33.02 35.48 2.7126 0 1 3 33.15 4.50 2.7024 1 0 4 33.77 2.02 2.6545 3 1 1 33.92 1.47 2.6428 3 0 3 33.99 22.75 2.6376 1 1 3 35.66 42.24 2.5181 4 0 2 35.97 11.86 2.4965 2 0 4 36.63 17.68 2.4535 3 1 2 39.13 24.72 2.3019 4 1 0 40.00 34.56 2.2542 4 1 1 40.13 4.25 2.2470 4 0 3 40.30 4.65 2.2380 3 0 4 40.36 12.26 2.2348 1 1 4 41.01 2.57 2.2008 3 1 3 41.33 3.00 2.1846 1 0 5 42.50 4.66 2.1272 4 1 2 42.77 16.18 2.1141 2 1 4 43.22 11.24 2.0930 5 0 2 43.70 8.43 2.0714 2 0 5 45.65 33.35 1.9875 0 2 0 45.78 6.73 1.9821 4 0 4 46.42 2.67 1.9561 4 1 3 46.57 48.51 1.9502 3 1 4 46.76 26.14 1.9426 0 1 5 46.98 8.74 1.9340 5 1 1 47.10 6.11 1.9295 5 0 3 47.44 15.97 1.9165 3 0 5 47.49 2.58 1.9145 1 1 5 48.35 9.59 1.8823 6 0 0 48.56 2.97 1.8748 2 2 0 49.08 2.32 1.8560 6 0 1 49.10 6.37 1.8555 0 0 6 49.20 7.61 1.8520 5 1 2 49.29 3.92 1.8487 2 2 1 49.80 5.39 1.8310 1 0 6 51.23 1.27 1.7831 6 0 2 51.43 8.20 1.7767 2 2 2 51.87 3.79 1.7628 2 0 6 52.33 4.08 1.7484 4 0 5 52.73 18.05 1.7361 3 2 1 52.74 16.08 1.7358 5 1 3 52.88 18.00 1.7313 1 2 3 53.05 5.11 1.7263 3 1 5 53.89 16.43 1.7012 6 1 0 54.57 2.19 1.6817 6 1 1 54.67 2.84 1.6787 6 0 3 54.77 3.51 1.6760 3 2 2 54.86 3.35 1.6734 2 2 3 55.24 2.54 1.6630 1 1 6 57.43 1.03 1.6046 5 1 4 57.57 1.70 1.6011 1 2 4 59.23 15.47 1.5601 4 2 2 59.44 4.38 1.5549 2 2 4 59.62 2.65 1.5506 4 0 6 59.67 1.08 1.5496 7 0 2 59.80 2.69 1.5465 6 1 3 60.29 2.41 1.5352 3 1 6 60.47 7.45 1.5309 2 0 7 62.37 1.86 1.4887 4 2 3 62.50 2.08 1.4861 3 2 4 62.71 5.12 1.4817 7 1 1 62.80 6.95 1.4796 7 0 3 63.25 1.40 1.4701 1 2 5 64.51 2.35 1.4446 4 1 6 64.55 3.51 1.4438 7 1 2 64.67 5.51 1.4412 5 2 2 64.86 2.75 1.4375 6 0 5 65.03 4.09 1.4341 2 2 5 65.05 1.63 1.4338 5 0 6 65.32 9.45 1.4286 2 1 7 66.64 3.54 1.4035 4 2 4 66.80 1.48 1.4005 8 0 1 67.05 4.26 1.3959 7 0 4 67.28 1.56 1.3916 0 0 8 67.68 3.37 1.3844 5 2 3 67.86 1.01 1.3812 1 0 8 67.95 8.81 1.3796 3 2 5 68.68 5.44 1.3667 6 2 0 69.27 1.35 1.3565 6 2 1 69.28 3.70 1.3563 0 2 6 69.54 7.95 1.3518 6 1 5 69.85 3.16 1.3466 1 2 6 71.38 1.71 1.3214 6 0 6 71.54 2.37 1.3188 2 2 6 71.93 2.55 1.3127 4 2 5 72.20 12.66 1.3085 4 1 7 72.30 1.54 1.3069 1 3 1 72.44 5.44 1.3047 1 1 8 73.14 6.14 1.2939 8 1 2 73.90 1.90 1.2825 6 2 3 73.97 1.68 1.2814 2 3 1 74.02 4.46 1.2807 1 3 2 75.68 4.68 1.2567 2 3 2 75.87 2.27 1.2539 6 1 6 76.31 1.99 1.2478 0 3 3 76.37 2.00 1.2470 9 0 1 76.80 2.36 1.2412 7 1 5 76.86 1.38 1.2403 1 3 3 77.65 1.42 1.2296 1 0 9 78.19 1.99 1.2226 4 2 6 78.42 1.26 1.2195 3 3 2 78.94 5.64 1.2128 2 2 7 79.92 3.20 1.2003 8 1 4 79.99 2.04 1.1995 4 3 0 80.55 2.99 1.1926 4 3 1 80.77 2.01 1.1898 9 1 1 80.78 1.09 1.1897 1 3 4 81.02 5.55 1.1869 7 2 3 81.18 2.44 1.1848 5 0 8 81.49 3.49 1.1811 0 1 9 81.99 1.60 1.1752 3 0 9 82.40 1.59 1.1704 2 3 4 82.88 2.28 1.1648 6 2 5 82.94 3.08 1.1641 7 1 6 83.06 1.31 1.1628 5 2 6 84.66 1.26 1.1448 8 2 1 84.74 1.94 1.1440 9 0 4 84.89 3.71 1.1423 7 2 4 84.92 1.04 1.1420 8 1 5 85.09 5.73 1.1402 3 3 4 85.11 1.37 1.1400 0 2 8 85.23 3.09 1.1386 0 3 5 85.39 1.03 1.1369 5 3 1 85.52 1.16 1.1354 5 1 8 86.64 1.07 1.1236 10 0 1 87.04 1.00 1.1195 5 3 2 88.29 1.15 1.1068 10 0 2 88.95 1.62 1.1004 6 2 6 89.05 1.51 1.0994 9 1 4 89.79 2.41 1.0923 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.