Wittichenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100013 Kocman V, Nuffield E W Acta Crystallographica B29 (1973) 2528-2535 The crystal structure of wittichenite, Cu3BiS3 Locality: Daniel Mine, Wittichen, Baden, Germany CELL PARAMETERS: 7.6940 10.3910 6.7120 90.000 90.000 90.000 SPACE GROUP: P2_12_12_1 ATOM X Y Z OCCUPANCY ISO(B) Cu 0.35179 0.40167 0.13762 1.000 2.100 Cu 0.19037 0.10470 0.07838 1.000 2.750 Cu 0.05727 0.46445 -0.02628 1.000 1.870 Bi 0.19716 -0.24401 0.12860 1.000 1.240 S -0.44584 0.24619 0.10918 1.000 1.320 S -0.31767 0.43669 -0.40779 1.000 1.470 S -0.32136 0.06949 -0.41380 1.000 1.490 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 9 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 79.23081484 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.72 14.70 5.6381 0 1 1 17.07 13.62 5.1955 0 2 0 19.52 45.66 4.5477 1 1 1 20.63 1.73 4.3058 1 2 0 21.63 1.15 4.1085 0 2 1 23.12 33.75 3.8470 2 0 0 24.56 3.36 3.6241 1 2 1 24.68 9.96 3.6077 2 1 0 26.56 8.75 3.3560 0 0 2 26.71 12.61 3.3376 2 0 1 28.08 43.13 3.1777 2 1 1 28.26 2.18 3.1584 1 3 0 28.88 17.46 3.0917 2 2 0 29.01 38.55 3.0780 0 3 1 29.03 49.44 3.0761 1 0 2 30.30 26.70 2.9496 1 1 2 31.30 100.00 2.8578 1 3 1 31.74 5.63 2.8190 0 2 2 31.87 14.03 2.8081 2 2 1 33.87 49.29 2.6470 1 2 2 34.53 7.97 2.5977 0 4 0 34.85 15.02 2.5741 2 3 0 36.07 5.95 2.4899 3 1 0 36.57 2.43 2.4572 2 1 2 37.42 13.79 2.4034 2 3 1 37.54 11.23 2.3957 3 0 1 38.57 13.57 2.3345 3 1 1 38.98 1.09 2.3108 1 4 1 39.17 2.22 2.3000 1 3 2 39.17 5.42 2.2997 3 2 0 39.64 7.07 2.2739 2 2 2 41.28 5.83 2.1872 0 1 3 41.51 11.99 2.1756 3 2 1 42.99 6.67 2.1039 1 1 3 44.18 10.23 2.0500 2 4 1 44.35 3.49 2.0425 2 3 2 44.46 5.85 2.0378 3 0 2 45.35 20.02 1.9997 3 1 2 45.70 1.81 1.9853 1 2 3 45.70 3.14 1.9852 0 5 1 45.71 6.40 1.9847 1 4 2 46.07 3.04 1.9703 3 3 1 47.29 9.45 1.9223 1 5 1 47.84 9.44 1.9014 2 1 3 47.95 8.26 1.8971 3 2 2 48.11 9.25 1.8914 4 1 0 48.44 4.64 1.8794 0 3 3 49.96 26.39 1.8257 1 3 3 49.97 2.42 1.8251 3 4 0 50.11 1.29 1.8205 4 1 1 50.34 9.83 1.8125 2 2 3 50.36 3.94 1.8121 2 4 2 51.82 15.10 1.7642 2 5 1 51.92 9.26 1.7611 3 4 1 52.07 3.91 1.7563 3 3 2 52.53 13.71 1.7420 4 2 1 52.87 10.44 1.7318 0 6 0 53.19 6.51 1.7220 1 5 2 54.30 1.78 1.6896 1 6 0 54.33 8.28 1.6886 2 3 3 54.42 7.23 1.6860 3 0 3 54.57 10.42 1.6816 4 3 0 54.70 6.65 1.6780 0 0 4 55.47 1.29 1.6565 0 1 4 56.14 1.62 1.6384 1 6 1 57.47 1.42 1.6036 3 2 3 57.48 5.46 1.6033 3 4 2 57.74 6.35 1.5968 0 2 4 58.44 5.64 1.5792 2 6 0 58.82 1.15 1.5699 3 5 1 59.60 3.38 1.5513 2 4 3 59.83 1.02 1.5459 4 4 0 60.16 5.74 1.5381 2 0 4 60.83 3.68 1.5227 0 5 3 60.89 3.36 1.5215 2 1 4 61.13 2.19 1.5159 3 3 3 61.44 9.70 1.5091 1 6 2 61.86 4.10 1.4999 5 0 1 62.14 2.11 1.4937 1 5 3 63.03 1.47 1.4748 2 2 4 63.81 1.99 1.4586 4 0 3 63.99 6.87 1.4550 3 5 2 64.68 2.62 1.4410 5 2 1 65.54 1.35 1.4244 1 7 1 65.98 1.69 1.4158 2 5 3 66.07 1.90 1.4142 3 4 3 66.20 4.37 1.4116 4 5 0 66.31 1.45 1.4095 0 4 4 66.52 1.13 1.4057 2 3 4 66.59 1.81 1.4043 4 2 3 66.63 2.77 1.4035 3 6 1 67.56 1.12 1.3864 1 4 4 67.57 5.81 1.3863 5 1 2 67.65 2.01 1.3849 2 7 0 71.25 2.24 1.3235 2 4 4 71.49 1.62 1.3196 3 6 2 71.98 3.11 1.3118 1 1 5 72.81 1.90 1.2989 5 4 1 72.82 1.09 1.2989 0 8 0 72.94 4.71 1.2970 5 3 2 74.62 3.83 1.2718 4 4 3 74.90 2.88 1.2679 5 0 3 75.16 1.11 1.2640 4 6 1 75.48 2.58 1.2596 6 0 1 75.58 1.19 1.2581 2 1 5 75.78 4.20 1.2552 4 1 4 77.15 1.50 1.2363 2 5 4 77.22 2.37 1.2354 1 3 5 77.49 1.14 1.2317 5 2 3 77.52 2.01 1.2313 2 2 5 78.07 1.12 1.2241 6 2 1 79.12 1.59 1.2104 2 8 1 79.31 2.88 1.2080 3 6 3 79.54 4.27 1.2051 0 6 4 79.74 3.31 1.2026 6 3 0 79.81 1.09 1.2017 4 6 2 79.96 2.13 1.1998 3 7 2 80.22 5.35 1.1966 1 8 2 80.73 1.61 1.1903 2 3 5 80.94 5.96 1.1878 4 3 4 81.79 1.94 1.1776 2 7 3 83.27 4.08 1.1604 5 5 2 83.36 2.62 1.1593 3 2 5 84.19 2.02 1.1500 2 6 4 85.68 2.46 1.1338 5 6 1 85.72 1.23 1.1334 6 4 1 86.26 1.08 1.1276 0 5 5 86.45 2.48 1.1256 1 9 1 87.42 1.43 1.1157 1 5 5 88.28 1.48 1.1070 1 0 6 89.47 1.27 1.0953 3 8 2 89.91 1.73 1.0911 2 9 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.