Pavonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070566 Makovicky E, Mumme W G, Watts J A The Canadian Mineralogist 15 (1977) 339-348 The crystal structure of synthetic pavonite, AgBi3S5, and the definition of the pavonite homologous series _database_code_amcsd 0005141 CELL PARAMETERS: 13.3490 4.0521 16.3520 90.000 94.398 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Bi 0.23690 0.50000 0.11100 1.000 1.850 Bi 0.47220 0.00000 0.21690 1.000 2.070 Bi 0.21920 0.00000 0.38910 1.000 2.170 Ag 0.00000 0.00000 0.00000 1.000 2.510 Ag 0.00000 0.50000 0.50000 1.000 2.430 S 0.36880 0.00000 0.05340 1.000 1.200 S 0.09790 0.00000 0.14790 1.000 2.200 S 0.33860 0.50000 0.26120 1.000 0.990 S 0.07720 0.50000 0.36030 1.000 1.380 S 0.34390 0.50000 0.46640 1.000 1.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 3 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 98.75752763 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.42 8.03 16.3039 0 0 1 13.30 6.53 6.6548 2 0 0 13.98 1.16 6.3336 -2 0 1 16.31 9.00 5.4346 0 0 3 16.54 24.49 5.3605 -2 0 2 17.84 1.95 4.9718 2 0 2 20.29 1.62 4.3770 -2 0 3 21.80 4.90 4.0760 0 0 4 21.89 18.50 4.0596 2 0 3 22.94 14.39 3.8764 1 1 0 24.72 68.18 3.6010 -2 0 4 25.22 9.10 3.5315 -1 1 2 25.67 89.89 3.4708 1 1 2 26.51 52.88 3.3629 2 0 4 26.79 41.13 3.3274 4 0 0 26.93 2.92 3.3103 -4 0 1 27.35 3.71 3.2608 0 0 5 27.77 9.06 3.2123 4 0 1 27.97 9.96 3.1897 -1 1 3 28.58 9.43 3.1231 1 1 3 29.86 22.12 2.9920 3 1 0 30.09 36.02 2.9702 -3 1 1 30.40 3.36 2.9399 -4 0 3 30.66 4.43 2.9162 3 1 1 31.31 100.00 2.8570 -3 1 2 31.46 19.41 2.8433 2 0 5 31.49 16.40 2.8408 -1 1 4 32.40 19.33 2.7629 3 1 2 32.96 2.33 2.7173 0 0 6 33.43 2.97 2.6802 -3 1 3 34.69 5.79 2.5860 -2 0 6 34.97 7.73 2.5656 3 1 3 36.13 4.12 2.4859 4 0 4 36.67 6.00 2.4508 2 0 6 38.22 2.72 2.3545 3 1 4 38.66 2.79 2.3291 0 0 7 39.82 1.61 2.2636 -3 1 5 40.02 6.04 2.2529 -2 0 7 40.10 24.47 2.2488 -1 1 6 40.99 13.38 2.2021 1 1 6 41.25 5.04 2.1885 -4 0 6 41.31 6.45 2.1857 5 1 1 41.35 1.70 2.1833 -6 0 2 42.03 4.88 2.1499 3 1 5 42.81 13.88 2.1122 5 1 2 42.83 6.78 2.1112 -6 0 3 42.93 1.48 2.1069 -5 1 3 43.83 1.99 2.0654 -3 1 6 44.45 7.27 2.0380 0 0 8 44.73 29.81 2.0261 0 2 0 44.95 11.80 2.0164 -1 1 7 45.00 16.40 2.0144 -6 0 4 45.01 27.09 2.0142 5 1 3 45.16 12.93 2.0077 -5 1 4 45.33 7.16 2.0008 6 0 3 45.90 8.48 1.9771 1 1 7 46.28 7.56 1.9617 3 1 6 47.66 2.94 1.9081 2 0 8 48.00 8.78 1.8952 -5 1 5 48.00 2.87 1.8952 -2 2 2 48.18 4.53 1.8886 6 0 4 48.26 3.79 1.8858 -3 1 7 49.46 3.69 1.8429 4 0 7 50.10 5.77 1.8207 -1 1 8 50.33 3.27 1.8128 2 2 3 50.70 4.43 1.8005 -4 0 8 50.92 4.29 1.7935 3 1 7 51.10 2.35 1.7875 1 1 8 51.38 4.33 1.7782 -5 1 6 51.58 1.85 1.7720 6 0 5 51.77 15.10 1.7658 -2 2 4 52.75 12.81 1.7354 2 2 4 52.91 10.57 1.7305 4 2 0 53.04 5.71 1.7264 -3 1 8 53.11 9.52 1.7243 -7 1 1 53.47 2.65 1.7137 4 2 1 53.65 3.36 1.7083 -7 1 2 54.58 1.43 1.6814 4 0 8 54.93 2.22 1.6716 -6 0 7 54.99 4.77 1.6698 5 1 6 55.05 1.12 1.6683 -4 2 3 55.05 1.83 1.6681 -8 0 1 55.21 1.81 1.6637 8 0 0 55.24 1.16 1.6629 -5 1 7 55.31 2.02 1.6610 7 1 2 55.51 1.43 1.6554 -1 1 9 55.71 5.98 1.6500 2 2 5 55.88 1.45 1.6452 3 1 8 55.90 2.53 1.6449 -4 0 9 55.99 7.87 1.6424 8 0 1 56.44 2.65 1.6304 0 0 10 56.60 1.08 1.6261 -8 0 3 57.81 1.99 1.5949 -2 2 6 58.80 1.79 1.5705 4 2 4 58.91 1.71 1.5678 -7 1 5 59.17 2.29 1.5615 2 2 6 60.57 1.22 1.5286 0 2 7 61.18 1.79 1.5150 -1 1 10 61.37 2.11 1.5106 -4 0 10 61.56 2.75 1.5065 -2 2 7 62.47 2.46 1.4867 -4 2 6 62.77 1.81 1.4804 7 1 5 63.56 1.33 1.4638 -3 1 10 63.66 3.38 1.4618 -6 2 3 64.19 1.91 1.4510 -5 1 9 64.41 1.27 1.4465 6 0 8 64.90 3.67 1.4368 0 2 8 65.32 8.51 1.4285 -6 2 4 65.57 3.82 1.4236 6 2 3 65.68 4.13 1.4216 4 0 10 66.52 1.02 1.4057 -8 0 7 66.74 3.86 1.4015 3 1 10 67.14 1.62 1.3942 -4 0 11 67.42 1.74 1.3891 2 2 8 67.84 2.53 1.3815 6 2 4 68.25 1.03 1.3742 1 1 11 68.87 2.17 1.3633 4 2 7 68.91 1.20 1.3627 5 1 9 68.92 2.14 1.3625 -7 1 8 69.28 1.20 1.3563 -3 1 11 69.89 2.66 1.3459 -4 2 8 69.95 1.07 1.3449 -9 1 4 70.21 2.11 1.3405 7 1 7 70.62 1.17 1.3338 6 2 5 71.20 3.52 1.3243 1 3 2 71.27 4.53 1.3233 9 1 3 71.70 1.90 1.3163 -10 0 3 71.93 5.14 1.3126 -9 1 5 73.26 1.06 1.2921 3 3 0 73.37 1.69 1.2904 -3 3 1 73.44 1.49 1.2894 -6 2 7 73.55 1.23 1.2878 -8 2 1 73.68 1.20 1.2858 8 2 0 74.02 5.45 1.2806 -3 3 2 74.27 1.80 1.2770 -4 2 9 74.35 5.52 1.2759 8 2 1 74.43 2.01 1.2747 -9 1 6 74.52 4.53 1.2733 1 1 12 74.60 1.67 1.2722 7 1 8 74.62 1.11 1.2718 3 3 2 74.74 1.79 1.2702 0 2 10 75.31 1.43 1.2619 -3 1 12 79.08 1.60 1.2110 -4 2 10 79.29 2.19 1.2083 -1 3 6 79.41 2.23 1.2067 7 1 9 79.76 1.27 1.2023 9 1 6 79.88 1.29 1.2009 1 3 6 81.12 1.42 1.1856 5 3 2 81.81 1.07 1.1773 6 2 8 82.61 1.30 1.1679 -1 3 7 82.65 2.97 1.1674 5 3 3 82.76 1.45 1.1662 -5 3 4 82.97 2.92 1.1638 -7 1 11 82.97 3.53 1.1637 4 2 10 83.08 5.91 1.1625 -11 1 1 83.09 2.52 1.1624 -2 0 14 84.32 1.42 1.1486 -4 2 11 84.67 1.57 1.1447 7 1 10 84.84 1.07 1.1429 -5 3 5 85.80 1.42 1.1325 2 0 14 86.24 1.15 1.1278 5 1 12 88.13 1.10 1.1085 1 1 14 88.60 1.80 1.1038 -10 2 3 88.79 1.40 1.1019 -7 3 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.