Aikinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100117 Kohatsu I, Wuensch B J Acta Crystallographica B27 (1971) 1245-1252 The crystal structure of aikinite, PbCuBiS3 Note: B(3,3) altered for Pb and Cu, in order to reproduce Biso _database_code_amcsd 0009395 CELL PARAMETERS: 11.6510 4.0436 11.3330 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Pb 0.33320 0.25000 0.48800 1.000 2.700 Cu 0.23200 0.25000 0.20810 1.000 2.690 Bi 0.01850 0.25000 0.68120 1.000 1.430 S 0.04540 0.25000 0.13730 1.000 1.520 S 0.37950 0.25000 0.05530 1.000 1.300 S 0.21460 0.25000 0.80360 1.000 0.840 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: 80.05978478 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.89 2.98 8.1237 1 0 1 15.21 2.05 5.8255 2 0 0 17.11 10.04 5.1811 2 0 1 17.40 3.23 5.0958 1 0 2 21.88 42.92 4.0619 2 0 2 23.36 16.69 3.8084 0 1 1 24.23 100.00 3.6739 3 0 1 24.59 44.53 3.6200 1 1 1 24.78 82.68 3.5935 1 0 3 26.84 14.10 3.3218 2 1 0 27.85 7.04 3.2035 3 0 2 27.99 84.86 3.1877 2 1 1 28.15 2.42 3.1696 2 0 3 28.17 71.55 3.1675 1 1 2 30.69 9.12 2.9128 4 0 0 31.21 99.85 2.8657 2 1 2 31.58 10.96 2.8333 0 0 4 31.72 2.07 2.8211 4 0 1 32.43 9.73 2.7604 0 1 3 32.52 4.42 2.7530 1 0 4 33.36 59.48 2.6861 1 1 3 34.63 56.81 2.5905 4 0 2 35.22 20.06 2.5479 2 0 4 35.76 25.75 2.5110 3 1 2 36.00 6.33 2.4946 2 1 3 38.08 23.94 2.3634 4 1 0 38.93 16.14 2.3136 4 1 1 39.05 2.72 2.3067 4 0 3 39.48 1.98 2.2825 5 0 1 39.60 33.59 2.2757 1 1 4 40.07 12.06 2.2500 3 1 3 40.55 2.09 2.2249 1 0 5 41.39 13.80 2.1813 4 1 2 41.91 20.97 2.1556 2 1 4 41.92 7.30 2.1551 5 0 2 42.81 1.80 2.1123 2 0 5 44.62 3.01 2.0309 4 0 4 44.83 41.58 2.0218 0 2 0 45.54 28.70 1.9919 3 1 4 45.64 9.45 1.9877 5 1 1 45.75 12.29 1.9832 5 0 3 45.90 10.73 1.9772 0 1 5 46.38 36.60 1.9576 3 0 5 46.59 3.69 1.9493 1 1 5 46.78 9.38 1.9418 6 0 0 47.51 1.42 1.9139 6 0 1 47.83 11.98 1.9018 5 1 2 48.18 13.81 1.8888 0 0 6 48.32 1.21 1.8835 2 2 1 49.63 3.05 1.8370 6 0 2 50.27 3.32 1.8149 4 1 4 50.42 8.57 1.8100 2 2 2 50.73 2.73 1.7997 5 0 4 50.82 1.33 1.7967 2 0 6 51.31 11.70 1.7806 5 1 3 51.60 20.89 1.7713 3 2 1 51.89 19.69 1.7621 1 2 3 51.89 7.67 1.7620 3 1 5 52.26 11.18 1.7505 6 1 0 52.93 9.47 1.7299 6 1 1 53.60 1.86 1.7098 3 2 2 54.17 3.09 1.6932 1 1 6 54.90 4.35 1.6725 6 1 2 55.31 3.04 1.6609 4 2 0 55.87 3.14 1.6457 0 2 4 55.92 3.83 1.6442 5 1 4 56.01 1.39 1.6420 2 1 6 56.47 1.35 1.6296 1 2 4 57.47 2.17 1.6036 1 0 7 57.54 1.91 1.6017 6 0 4 57.85 20.23 1.5938 4 2 2 58.08 2.52 1.5882 6 1 3 58.21 1.30 1.5848 4 0 6 58.26 7.03 1.5838 2 2 4 59.24 2.59 1.5599 2 0 7 60.73 10.85 1.5251 7 1 1 60.81 7.72 1.5231 7 0 3 60.93 1.11 1.5204 4 2 3 61.51 1.89 1.5076 5 1 5 61.72 1.15 1.5030 0 1 7 62.02 1.25 1.4963 1 2 5 62.29 8.19 1.4907 1 1 7 62.53 1.73 1.4853 7 1 2 63.00 8.40 1.4755 4 1 6 63.05 3.46 1.4745 5 2 2 63.39 1.20 1.4673 5 0 6 63.97 9.78 1.4553 2 1 7 64.51 1.94 1.4445 8 0 1 64.98 2.92 1.4351 7 0 4 65.10 1.56 1.4328 4 2 4 65.98 6.90 1.4158 5 2 3 66.26 2.01 1.4105 8 0 2 66.48 19.83 1.4064 3 2 5 66.80 5.32 1.4005 6 2 0 67.37 1.00 1.3899 6 2 1 67.62 2.64 1.3854 6 1 5 67.91 7.95 1.3802 0 2 6 67.96 2.93 1.3793 5 1 6 68.12 2.44 1.3765 2 0 8 69.09 1.40 1.3596 6 2 2 69.41 5.11 1.3540 6 0 6 69.50 1.96 1.3525 7 1 4 69.99 1.72 1.3443 5 2 4 70.06 1.01 1.3430 2 2 6 70.50 7.36 1.3357 4 1 7 70.74 4.26 1.3318 8 1 2 70.87 1.38 1.3297 1 3 1 70.96 1.62 1.3282 1 1 8 72.45 3.93 1.3044 2 3 1 72.54 2.20 1.3031 2 1 8 72.54 3.49 1.3031 1 3 2 73.65 2.69 1.2862 9 0 1 73.80 1.56 1.2839 6 1 6 74.12 4.83 1.2793 2 3 2 74.48 3.01 1.2739 4 0 8 74.52 8.85 1.2733 7 1 5 75.23 1.55 1.2631 5 1 7 75.30 1.58 1.2620 9 0 2 75.30 2.94 1.2620 1 3 3 75.70 1.52 1.2564 1 2 7 75.76 1.24 1.2555 6 2 4 76.02 2.48 1.2519 1 0 9 76.35 1.14 1.2473 4 2 6 76.71 2.20 1.2424 3 3 2 77.25 1.93 1.2350 2 2 7 77.36 3.73 1.2335 8 1 4 78.13 1.87 1.2232 4 3 0 78.65 5.94 1.2165 7 2 3 78.67 1.87 1.2162 4 3 1 79.11 3.39 1.2106 1 3 4 79.42 1.06 1.2067 3 3 3 79.77 3.06 1.2023 0 1 9 80.64 1.78 1.1914 2 3 4 81.80 1.46 1.1775 9 0 4 81.80 1.12 1.1775 2 1 9 81.98 1.58 1.1753 8 2 1 82.26 1.84 1.1721 9 1 3 82.41 2.64 1.1703 7 2 4 83.17 3.70 1.1614 3 3 4 83.43 1.26 1.1585 0 3 5 83.58 1.63 1.1568 8 2 2 84.85 1.60 1.1428 5 3 2 85.30 2.27 1.1378 2 2 8 85.99 1.86 1.1305 9 1 4 86.51 4.62 1.1250 6 2 6 87.04 4.21 1.1196 10 1 0 87.50 1.69 1.1148 5 3 3 87.57 1.10 1.1141 10 1 1 87.96 1.11 1.1102 3 3 5 88.25 1.82 1.1073 6 3 0 88.78 1.53 1.1020 6 3 1 88.87 1.74 1.1012 6 1 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.