Bismuthinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070533 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: Sb0.387Bi1.613S3 CELL PARAMETERS: 11.3020 3.9740 11.1500 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Sb 0.48158 0.25000 0.32569 0.178 1.710 Bi 0.48158 0.25000 0.32569 0.822 1.710 Sb 0.34232 0.75000 0.03411 0.210 1.820 Bi 0.34232 0.75000 0.03411 0.790 1.820 S 0.28500 0.25000 0.19390 1.000 1.300 S 0.54950 0.75000 0.12870 1.000 1.370 S 0.37560 0.75000 0.44150 1.000 1.600 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: 77.05259281 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.15 2.98 7.9374 1 0 1 15.68 29.07 5.6510 2 0 0 15.90 8.11 5.5750 0 0 2 17.59 30.04 5.0406 2 0 1 17.74 6.71 4.9998 1 0 2 22.40 50.35 3.9687 2 0 2 23.77 29.08 3.7433 0 1 1 24.95 89.77 3.5691 3 0 1 25.06 47.81 3.5535 1 1 1 25.22 82.53 3.5307 1 0 3 27.44 21.11 3.2507 2 1 0 28.60 12.01 3.1215 3 0 2 28.60 39.82 3.1208 2 1 1 28.70 100.00 3.1110 1 1 2 28.75 13.09 3.1052 2 0 3 31.87 82.44 2.8082 2 1 2 33.00 33.90 2.7145 0 1 3 33.10 5.52 2.7064 1 0 4 33.75 1.23 2.6554 3 1 1 33.88 1.35 2.6458 3 0 3 33.96 24.09 2.6394 1 1 3 35.62 41.20 2.5203 4 0 2 35.92 12.17 2.4999 2 0 4 36.61 15.98 2.4548 3 1 2 39.12 24.58 2.3028 4 1 0 39.98 36.44 2.2552 4 1 1 40.09 4.57 2.2493 4 0 3 40.25 3.55 2.2408 3 0 4 40.32 12.53 2.2369 1 1 4 40.98 2.23 2.2023 3 1 3 41.26 3.14 2.1878 1 0 5 42.47 6.25 2.1284 4 1 2 42.73 15.42 2.1160 2 1 4 43.19 9.90 2.0948 5 0 2 43.63 8.79 2.0743 2 0 5 45.66 32.65 1.9870 0 2 0 45.72 6.46 1.9844 4 0 4 46.39 2.20 1.9575 4 1 3 46.53 52.33 1.9519 3 1 4 46.71 26.66 1.9447 0 1 5 46.96 9.88 1.9350 5 1 1 47.05 8.51 1.9313 5 0 3 47.37 16.04 1.9190 3 0 5 47.44 2.64 1.9166 1 1 5 48.32 11.32 1.8837 6 0 0 48.57 2.82 1.8745 2 2 0 49.02 6.56 1.8583 0 0 6 49.05 1.93 1.8573 6 0 1 49.17 9.76 1.8531 5 1 2 49.30 3.34 1.8486 2 2 1 49.72 5.78 1.8337 1 0 6 51.19 1.30 1.7846 6 0 2 51.43 9.48 1.7768 2 2 2 51.79 4.10 1.7653 2 0 6 52.26 4.39 1.7505 4 0 5 52.70 14.94 1.7370 5 1 3 52.73 20.12 1.7361 3 2 1 52.87 19.22 1.7316 1 2 3 52.99 3.95 1.7281 3 1 5 53.86 12.64 1.7021 6 1 0 54.54 2.76 1.6826 6 1 1 54.62 2.15 1.6802 6 0 3 54.76 2.87 1.6762 3 2 2 54.85 3.46 1.6737 2 2 3 55.16 3.07 1.6650 1 1 6 57.38 1.27 1.6060 5 1 4 57.54 2.09 1.6017 1 2 4 59.22 15.30 1.5604 4 2 2 59.42 4.55 1.5555 2 2 4 59.54 2.93 1.5526 4 0 6 59.76 3.13 1.5476 6 1 3 60.21 2.73 1.5369 3 1 6 60.38 7.01 1.5331 2 0 7 62.35 2.03 1.4892 4 2 3 62.47 1.62 1.4867 3 2 4 62.66 6.12 1.4825 7 1 1 62.74 7.62 1.4809 7 0 3 63.22 1.48 1.4709 1 2 5 64.43 2.22 1.4462 4 1 6 64.50 4.37 1.4447 7 1 2 64.66 4.92 1.4416 5 2 2 64.79 2.06 1.4390 6 0 5 64.96 1.77 1.4355 5 0 6 65.00 4.29 1.4349 2 2 5 65.23 10.52 1.4304 2 1 7 66.60 3.44 1.4041 4 2 4 66.74 1.37 1.4015 8 0 1 66.98 4.46 1.3971 7 0 4 67.16 1.61 1.3937 0 0 8 67.65 4.75 1.3849 5 2 3 67.74 1.14 1.3833 1 0 8 67.90 8.95 1.3804 3 2 5 68.66 6.51 1.3670 6 2 0 69.22 3.86 1.3572 0 2 6 69.24 1.15 1.3569 6 2 1 69.47 9.42 1.3530 6 1 5 69.79 3.43 1.3476 1 2 6 71.29 2.10 1.3229 6 0 6 71.36 1.39 1.3218 8 1 1 71.49 2.60 1.3197 2 2 6 71.88 2.78 1.3135 4 2 5 72.10 12.91 1.3100 4 1 7 72.32 1.81 1.3066 1 3 1 72.33 5.66 1.3064 1 1 8 73.09 6.11 1.2947 8 1 2 73.87 1.44 1.2830 6 2 3 73.99 1.99 1.2812 2 3 1 74.03 4.61 1.2805 1 3 2 75.69 4.49 1.2565 2 3 2 75.79 1.84 1.2552 6 1 6 76.31 2.60 1.2479 9 0 1 76.32 1.94 1.2478 0 3 3 76.72 2.43 1.2422 7 1 5 76.86 1.50 1.2402 1 3 3 77.51 1.38 1.2315 1 0 9 78.12 2.22 1.2234 4 2 6 78.43 1.17 1.2194 3 3 2 78.86 5.33 1.2138 2 2 7 79.85 3.10 1.2012 8 1 4 80.00 2.08 1.1994 4 3 0 80.55 3.24 1.1925 4 3 1 80.71 1.59 1.1906 9 1 1 80.77 1.14 1.1898 1 3 4 80.97 6.14 1.1874 7 2 3 81.06 2.41 1.1864 5 0 8 81.36 3.62 1.1827 0 1 9 81.85 1.79 1.1769 3 0 9 82.39 1.54 1.1705 2 3 4 82.82 1.72 1.1655 6 2 5 82.84 3.10 1.1652 7 1 6 82.99 1.45 1.1636 5 2 6 84.62 1.18 1.1453 8 2 1 84.65 1.60 1.1450 9 0 4 84.84 3.92 1.1429 7 2 4 85.01 1.43 1.1410 0 2 8 85.07 6.34 1.1403 3 3 4 85.20 3.21 1.1389 0 3 5 85.39 1.19 1.1369 5 3 1 85.40 1.60 1.1368 5 1 8 87.03 1.32 1.1196 5 3 2 88.21 1.26 1.1077 10 0 2 88.87 2.01 1.1012 6 2 6 88.97 2.42 1.1002 9 1 4 89.77 2.30 1.0924 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.