Stibnite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120137 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: Sb1.935Bi.065S3 _database_code_amcsd 0003553 CELL PARAMETERS: 11.3550 3.8463 11.2600 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Sb 0.47149 0.25000 0.32601 0.964 1.406 Bi 0.47149 0.25000 0.32601 0.036 1.406 Sb 0.34992 0.75000 0.03608 0.972 1.728 Bi 0.34992 0.75000 0.03608 0.028 1.728 S 0.29180 0.25000 0.19190 1.000 1.350 S 0.54960 0.75000 0.12310 1.000 1.320 S 0.37510 0.75000 0.43880 1.000 1.320 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: 37.09615426 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.07 8.82 7.9954 1 0 1 15.61 33.43 5.6775 2 0 0 15.74 8.58 5.6300 0 0 2 17.49 57.76 5.0695 2 0 1 17.58 3.48 5.0440 1 0 2 22.24 29.79 3.9977 2 0 2 24.46 23.38 3.6398 0 1 1 24.82 66.70 3.5877 3 0 1 24.99 67.87 3.5637 1 0 3 25.70 28.17 3.4661 1 1 1 28.02 13.23 3.1844 2 1 0 28.41 23.98 3.1411 3 0 2 28.51 14.90 3.1310 2 0 3 29.14 20.34 3.0642 2 1 1 29.20 95.95 3.0585 1 1 2 32.30 100.00 2.7717 2 1 2 32.78 3.14 2.7323 1 0 4 33.36 44.69 2.6863 0 1 3 33.63 1.70 2.6651 3 0 3 34.18 3.40 2.6236 3 1 1 34.30 19.97 2.6141 1 1 3 35.41 44.31 2.5348 4 0 2 35.60 11.60 2.5220 2 0 4 36.95 18.74 2.4329 3 1 2 39.45 24.41 2.2840 4 1 0 39.81 4.24 2.2641 4 0 3 39.91 7.50 2.2588 3 0 4 40.29 29.52 2.2384 4 1 1 40.50 9.63 2.2275 1 1 4 40.85 3.29 2.2090 1 0 5 41.21 3.66 2.1906 3 1 3 42.72 2.32 2.1165 4 1 2 42.88 16.59 2.1091 2 1 4 42.94 15.79 2.1061 5 0 2 43.22 9.30 2.0933 2 0 5 45.37 6.56 1.9988 4 0 4 46.55 4.69 1.9512 4 1 3 46.63 42.69 1.9478 3 1 4 46.74 27.48 1.9434 0 1 5 46.75 2.03 1.9430 5 0 3 46.95 15.70 1.9353 3 0 5 47.17 6.91 1.9267 5 1 1 47.26 32.51 1.9231 0 2 0 47.46 1.97 1.9155 1 1 5 48.08 5.82 1.8925 6 0 0 48.51 5.04 1.8767 0 0 6 48.80 3.06 1.8663 6 0 1 49.21 5.66 1.8515 1 0 6 49.33 3.42 1.8473 5 1 2 50.08 2.78 1.8215 2 2 0 50.77 5.39 1.7981 2 2 1 50.90 1.24 1.7939 6 0 2 51.27 3.21 1.7818 2 0 6 51.82 3.91 1.7643 4 0 5 52.78 17.99 1.7343 5 1 3 52.83 4.95 1.7330 2 2 2 52.96 8.72 1.7288 3 1 5 54.00 26.36 1.6981 6 1 0 54.11 12.89 1.6950 3 2 1 54.20 13.79 1.6924 1 2 3 54.29 5.37 1.6898 6 0 3 55.04 1.67 1.6683 1 1 6 56.07 5.14 1.6402 3 2 2 56.13 3.39 1.6387 2 2 3 56.96 1.29 1.6168 2 1 6 57.47 1.50 1.6036 4 1 5 58.71 1.08 1.5726 1 2 4 59.00 2.56 1.5655 4 0 6 59.28 1.84 1.5587 7 0 2 59.75 9.63 1.5477 2 0 7 59.77 1.94 1.5471 6 1 3 60.05 2.16 1.5406 3 1 6 60.42 14.56 1.5321 4 2 2 60.54 3.82 1.5293 2 2 4 62.36 5.21 1.4890 7 0 3 62.71 3.38 1.4817 7 1 1 63.47 1.67 1.4658 4 2 3 63.54 3.05 1.4643 3 2 4 64.21 1.42 1.4505 1 2 5 64.24 2.19 1.4500 4 1 6 64.29 4.89 1.4488 6 0 5 64.40 1.51 1.4466 5 0 6 64.50 1.75 1.4446 7 1 2 64.95 8.06 1.4358 2 1 7 65.75 7.08 1.4202 5 2 2 65.96 4.04 1.4162 2 2 5 66.38 1.59 1.4082 8 0 1 66.42 2.05 1.4075 0 0 8 66.53 3.97 1.4055 7 0 4 67.60 3.15 1.3859 4 2 4 68.67 1.06 1.3668 5 2 3 68.82 7.97 1.3642 3 2 5 69.30 5.39 1.3558 6 1 5 69.71 3.03 1.3489 6 2 0 70.05 2.71 1.3431 0 2 6 70.28 1.69 1.3393 6 2 1 70.62 3.00 1.3338 1 2 6 71.77 12.54 1.3152 4 1 7 71.91 5.11 1.3129 1 1 8 72.29 1.89 1.3071 2 2 6 72.74 2.25 1.3001 4 2 5 73.01 5.53 1.2958 8 1 2 74.79 3.35 1.2694 6 2 3 75.51 2.81 1.2591 6 1 6 75.88 1.04 1.2538 9 0 1 76.49 2.05 1.2453 7 1 5 76.62 1.56 1.2436 1 0 9 76.69 3.93 1.2426 1 3 2 78.32 4.78 1.2209 2 3 2 78.84 1.84 1.2141 4 2 6 78.90 2.26 1.2133 0 3 3 79.08 1.33 1.2109 7 2 2 79.44 1.04 1.2064 1 3 3 79.49 6.81 1.2057 2 2 7 79.65 3.09 1.2037 8 1 4 80.24 2.57 1.1964 5 0 8 80.59 2.85 1.1921 9 1 1 80.78 3.24 1.1898 0 1 9 80.93 1.77 1.1879 3 0 9 81.00 1.29 1.1870 3 3 2 81.81 3.91 1.1774 7 2 3 82.22 1.44 1.1725 9 1 2 82.51 3.35 1.1692 7 1 6 82.57 1.86 1.1685 4 3 0 83.11 2.38 1.1622 4 3 1 83.55 3.87 1.1572 6 2 5 83.65 1.12 1.1561 5 2 6 84.07 2.72 1.1513 9 0 4 84.53 1.12 1.1462 8 1 5 84.84 1.47 1.1429 2 3 4 85.46 1.30 1.1362 8 2 1 85.49 1.72 1.1358 0 2 8 85.59 3.32 1.1347 7 2 4 86.06 1.24 1.1298 10 0 1 87.48 4.63 1.1150 3 3 4 87.56 2.99 1.1142 0 3 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.