Seligmannite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100189 Edenharter A, Nowacki W, Takeuchi Y Zeitschrift fur Kristallographie 131 (1970) 397-417 Verfeinerung der kristallstruktur von bournonit [SbS3)2|Cu(IV)2PB(VII)Pb(VIII)] und von seligmannit [(AsS3)2)|Cu(IV)2Pb(VII)PB(VIII)] Locality: Lengenbach, Binnatal, Switzerland _database_code_amcsd 0010715 CELL PARAMETERS: 8.1100 8.7040 7.6760 90.000 90.000 90.000 SPACE GROUP: Pn2_1m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.07903 0.00610 0.00000 1.000 1.386 Pb 0.55368 0.19272 0.50000 1.000 1.308 As 0.06319 0.07360 0.50000 1.000 1.059 As 0.49593 0.15737 0.00000 1.000 1.106 Cu 0.27430 0.42756 0.24108 1.000 1.828 S 0.24854 0.27905 0.00000 1.000 1.316 S 0.22196 0.29237 0.50000 1.000 1.134 S 0.10420 0.64340 0.22935 1.000 1.415 S 0.55870 0.49398 0.27527 1.000 1.387 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 70.14650183 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.91 2.62 8.1100 1 0 0 14.93 6.18 5.9335 1 1 0 15.39 43.53 5.7571 0 1 1 15.90 27.14 5.5749 1 0 1 18.90 32.31 4.6945 1 1 1 20.41 20.71 4.3520 0 2 0 21.92 20.29 4.0550 2 0 0 23.18 30.94 3.8380 0 0 2 23.19 43.92 3.8348 1 2 0 24.21 21.73 3.6757 2 1 0 25.97 1.49 3.4305 1 2 1 26.89 10.45 3.3152 2 1 1 27.68 26.62 3.2226 1 1 2 30.12 33.95 2.9668 2 2 0 31.07 24.20 2.8785 0 2 2 32.11 33.18 2.7874 2 0 2 32.35 25.80 2.7673 2 2 1 32.78 13.88 2.7318 1 3 0 33.01 17.62 2.7139 0 3 1 33.02 100.00 2.7127 1 2 2 33.14 2.18 2.7033 3 0 0 33.76 50.25 2.6546 2 1 2 34.75 33.20 2.5817 3 1 0 34.86 8.95 2.5737 1 3 1 35.20 15.65 2.5498 3 0 1 36.61 4.65 2.4548 0 1 3 36.83 1.09 2.4401 1 0 3 38.14 1.66 2.3596 2 3 0 38.31 10.29 2.3495 1 1 3 38.35 6.80 2.3472 2 2 2 39.23 7.11 2.2964 3 2 0 39.97 7.55 2.2554 2 3 1 40.53 7.58 2.2256 1 3 2 40.83 2.79 2.2101 3 0 2 41.03 1.77 2.2000 3 2 1 41.50 4.88 2.1760 0 4 0 42.19 2.85 2.1421 3 1 2 43.04 11.63 2.1017 1 4 0 43.07 1.49 2.1000 2 1 3 44.71 3.61 2.0271 1 4 1 45.10 1.10 2.0101 2 3 2 45.88 15.21 1.9778 3 3 0 45.96 5.46 1.9746 4 1 0 46.06 3.25 1.9706 3 2 2 46.89 12.43 1.9376 2 2 3 47.37 3.89 1.9190 0 3 3 47.37 23.37 1.9190 0 0 4 47.47 1.18 1.9153 3 3 1 48.07 3.11 1.8929 0 4 2 48.76 3.03 1.8675 1 3 3 48.97 3.68 1.8602 2 4 1 49.02 4.51 1.8583 3 0 3 49.44 21.67 1.8434 1 4 2 51.10 11.04 1.7873 4 2 1 52.02 16.29 1.7581 3 3 2 52.09 2.70 1.7559 0 2 4 52.09 23.93 1.7559 4 1 2 52.78 2.36 1.7346 2 3 3 52.78 3.38 1.7346 2 0 4 53.39 9.69 1.7161 1 2 4 53.42 7.58 1.7152 2 4 2 53.86 1.98 1.7020 1 5 0 53.90 5.34 1.7011 2 1 4 55.28 11.84 1.6617 1 5 1 55.43 8.80 1.6576 4 2 2 55.52 7.47 1.6552 3 4 1 56.67 1.14 1.6243 4 3 1 56.68 1.41 1.6240 1 4 3 56.76 2.15 1.6220 5 0 0 57.17 8.66 1.6113 2 2 4 57.62 1.48 1.5996 2 5 0 58.13 2.75 1.5870 5 0 1 58.81 3.98 1.5703 1 3 4 59.18 2.24 1.5612 5 1 1 59.40 1.45 1.5559 1 5 2 59.63 3.04 1.5506 3 4 2 60.07 10.23 1.5401 3 1 4 60.32 2.82 1.5344 2 4 3 60.96 1.47 1.5199 5 2 0 61.32 1.02 1.5119 0 1 5 61.47 1.15 1.5084 1 0 5 62.19 6.65 1.4927 4 2 3 62.95 4.24 1.4765 2 5 2 63.14 2.88 1.4725 3 2 4 63.14 1.80 1.4725 5 1 2 63.92 2.87 1.4564 4 4 1 64.77 2.00 1.4393 0 4 4 65.91 7.51 1.4171 1 5 3 65.91 5.80 1.4171 1 4 4 65.94 1.12 1.4166 2 1 5 65.98 3.88 1.4158 5 3 0 66.12 3.95 1.4131 3 4 3 66.12 1.67 1.4131 5 2 2 66.61 1.05 1.4039 1 6 1 68.08 7.38 1.3773 3 3 4 68.14 3.28 1.3762 4 1 4 68.49 1.07 1.3699 5 0 3 68.72 3.68 1.3659 2 6 0 68.86 1.65 1.3635 2 2 5 69.24 3.02 1.3570 0 6 2 69.24 2.29 1.3569 0 3 5 69.45 1.97 1.3533 5 1 3 69.55 1.87 1.3517 6 0 0 70.51 1.35 1.3357 6 1 0 70.55 2.01 1.3350 3 0 5 70.78 1.10 1.3312 6 0 1 70.96 3.20 1.3283 5 3 2 71.42 2.11 1.3208 4 5 0 73.61 1.16 1.2868 2 6 2 73.61 1.36 1.2868 2 3 5 73.84 2.52 1.2833 4 4 3 73.92 2.88 1.2822 5 4 1 74.11 1.35 1.2793 0 0 6 74.52 1.07 1.2733 1 5 4 74.55 1.38 1.2730 6 2 1 75.34 1.44 1.2615 6 1 2 75.38 4.87 1.2609 3 6 1 76.24 3.17 1.2489 4 5 2 76.97 1.37 1.2388 5 0 4 77.72 1.12 1.2287 2 5 4 77.82 2.61 1.2274 0 7 1 77.82 1.18 1.2274 0 2 6 78.38 1.96 1.2201 2 0 6 78.88 5.17 1.2136 1 2 6 79.16 2.89 1.2099 6 3 1 79.29 2.67 1.2082 2 1 6 80.64 1.13 1.1914 5 2 4 81.73 1.95 1.1782 4 2 5 82.02 2.02 1.1748 2 7 1 83.36 1.55 1.1593 5 4 3 83.97 1.17 1.1525 6 2 3 84.78 2.57 1.1435 3 6 3 85.10 2.45 1.1400 1 5 5 85.17 3.19 1.1393 5 3 4 85.30 1.84 1.1379 3 4 5 85.49 1.28 1.1358 7 1 1 85.68 1.42 1.1337 5 5 2 87.15 1.62 1.1184 0 7 3 87.70 3.11 1.1128 2 6 4 88.06 1.05 1.1091 7 0 2 88.47 1.67 1.1051 6 3 3 88.47 1.60 1.1051 6 0 4 88.96 1.05 1.1002 7 1 2 88.99 1.84 1.1000 6 4 2 89.37 1.27 1.0963 6 1 4 89.73 2.79 1.0928 1 4 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.