Jordanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070723 Ito T, Nowacki W Zeitschrift fur Kristallographie 139 (1974) 161-185 The crystal structure of jordanite, Pb28As12S46 Locality: Binnatal, Switzerland CELL PARAMETERS: 8.9250 31.9900 8.4560 90.000 117.770 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.44690 0.05466 0.35040 1.000 1.650 Pb 0.43920 0.05194 0.84220 0.500 2.010 As 0.43920 0.05194 0.84220 0.500 2.010 Pb 0.90400 0.04119 0.31670 1.000 1.650 As 0.91940 0.05256 0.82990 1.000 0.850 Pb 0.26480 0.14226 -0.00280 1.000 2.100 As 0.27580 0.14284 0.50820 1.000 1.540 Pb 0.79040 0.15071 0.01760 1.000 1.540 Pb 0.79250 0.15021 0.51490 1.000 1.380 Pb 0.12220 0.25000 0.17140 1.000 1.880 Pb 0.12150 0.25000 0.68960 1.000 1.830 As 0.61580 0.22650 0.17660 0.500 1.250 Pb 0.55040 0.25000 0.63950 0.880 2.550 S 0.30950 0.00310 0.01230 1.000 1.340 S 0.30670 0.00510 0.55040 1.000 1.220 S 0.04600 0.08620 0.10050 1.000 0.890 S 0.05110 0.08530 0.68640 1.000 0.880 S 0.65200 0.09690 0.20280 1.000 1.040 S 0.67330 0.09100 0.70730 1.000 0.870 S 0.40610 0.17670 0.37440 1.000 1.710 S 0.40210 0.17740 0.76990 1.000 1.380 S 0.03070 0.17910 0.38380 1.000 0.860 S 0.99400 0.19350 0.86880 1.000 0.920 S 0.37830 0.26170 0.05500 0.500 0.790 S 0.75200 0.25000 0.03200 1.000 1.790 S 0.75210 0.25000 0.45500 1.000 1.560 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 29 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 48.67711773 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.53 1.29 15.9950 0 2 0 12.23 4.61 7.2349 -1 1 1 12.50 10.28 7.0810 1 2 0 13.06 2.99 6.7773 0 2 1 13.14 5.99 6.7365 -1 2 1 13.95 7.52 6.3462 1 3 0 14.46 9.07 6.1248 0 3 1 14.53 2.72 6.0947 -1 3 1 16.22 9.47 5.4638 0 4 1 17.84 5.73 4.9712 1 5 0 18.24 3.61 4.8626 0 5 1 18.30 4.62 4.8475 -1 5 1 19.79 3.07 4.4870 1 0 1 19.95 14.21 4.4517 -2 0 1 19.98 4.64 4.4435 1 1 1 20.09 1.77 4.4188 1 6 0 20.51 4.39 4.3313 -1 6 1 20.71 1.17 4.2887 -2 2 1 21.20 9.59 4.1914 -1 1 2 22.48 5.35 3.9554 1 7 0 22.52 1.68 3.9485 2 0 0 22.69 1.10 3.9188 2 1 0 22.80 6.20 3.9001 0 7 1 22.85 1.58 3.8922 -1 7 1 23.20 17.84 3.8335 2 2 0 23.78 3.75 3.7410 0 0 2 23.95 2.69 3.7157 0 1 2 23.96 3.26 3.7137 -2 0 2 24.03 62.71 3.7028 2 3 0 24.13 4.88 3.6889 -2 1 2 24.44 9.76 3.6427 0 2 2 24.61 4.21 3.6175 -2 2 2 24.96 2.48 3.5675 1 8 0 25.15 53.43 3.5405 2 4 0 25.23 43.22 3.5301 0 3 2 25.25 2.05 3.5267 0 8 1 25.40 37.53 3.5071 -2 3 2 26.30 58.80 3.3886 0 4 2 26.46 58.51 3.3683 -2 4 2 26.53 1.69 3.3601 2 5 0 27.62 7.00 3.2295 0 5 2 27.78 18.31 3.2118 -2 5 2 27.89 100.00 3.1990 0 10 0 28.12 43.66 3.1731 2 6 0 29.16 58.66 3.0624 0 6 2 29.31 66.21 3.0473 -2 6 2 29.91 65.08 2.9878 2 7 0 30.64 1.99 2.9179 2 2 1 30.82 1.39 2.9016 -3 2 1 30.89 55.58 2.8948 0 7 2 30.98 1.08 2.8867 1 1 2 31.03 55.20 2.8821 -2 7 2 31.26 1.24 2.8616 -3 1 2 31.29 3.26 2.8590 2 3 1 31.85 35.72 2.8096 2 8 0 32.00 9.75 2.7970 1 3 2 32.13 10.41 2.7862 1 9 1 32.17 1.72 2.7823 2 4 1 32.27 7.91 2.7742 -3 3 2 32.78 16.07 2.7319 0 8 2 32.81 1.20 2.7299 -2 2 3 32.87 12.19 2.7251 1 4 2 32.91 10.54 2.7212 -2 8 2 33.13 8.50 2.7039 -3 4 2 33.42 2.47 2.6815 -2 3 3 33.44 3.78 2.6794 -3 5 1 33.93 3.00 2.6417 2 9 0 33.95 3.51 2.6402 1 5 2 34.06 3.14 2.6324 3 0 0 34.18 3.68 2.6235 3 1 0 34.21 1.42 2.6210 -3 5 2 34.25 2.30 2.6179 -2 4 3 34.53 8.88 2.5978 -2 10 1 34.82 1.54 2.5768 0 9 2 34.94 2.75 2.5678 -2 9 2 35.21 2.25 2.5489 -1 5 3 35.24 2.16 2.5465 1 6 2 35.49 1.86 2.5293 -3 6 2 35.79 1.92 2.5091 -1 12 1 36.01 3.58 2.4940 0 0 3 36.09 2.35 2.4889 2 7 1 36.14 2.02 2.4856 2 10 0 36.29 1.35 2.4758 -3 0 3 36.55 1.72 2.4584 -2 6 3 36.97 3.73 2.4313 0 10 2 37.09 3.24 2.4237 -2 10 2 37.54 19.91 2.3961 -1 11 2 37.98 2.00 2.3691 -2 7 3 38.35 2.67 2.3468 1 8 2 38.54 2.37 2.3359 -1 13 1 38.59 3.04 2.3333 -3 8 2 39.24 1.08 2.2960 0 11 2 39.35 1.86 2.2897 -2 11 2 40.20 44.61 2.2435 2 0 2 40.30 8.13 2.2380 2 1 2 40.37 1.29 2.2344 -3 9 2 40.53 41.07 2.2258 -4 0 2 40.63 13.38 2.2205 -4 1 2 40.84 2.56 2.2094 2 12 0 41.31 2.13 2.1854 0 14 1 41.60 1.24 2.1710 0 12 2 42.22 1.76 2.1404 3 3 1 42.78 55.93 2.1139 -2 0 4 43.10 2.18 2.0990 -4 4 1 43.33 13.49 2.0884 2 13 0 43.98 2.83 2.0589 1 15 0 44.05 11.04 2.0559 0 13 2 44.07 1.54 2.0547 -4 3 3 44.15 8.38 2.0513 -2 13 2 44.58 15.98 2.0327 3 10 0 44.60 2.87 2.0316 -3 9 3 44.64 1.09 2.0300 -1 2 4 45.01 1.43 2.0141 -4 6 1 45.88 13.78 1.9777 2 14 0 46.06 2.28 1.9705 4 1 0 46.15 2.36 1.9669 0 10 3 46.53 5.85 1.9516 3 11 0 46.57 20.12 1.9500 0 14 2 46.67 18.79 1.9461 -2 14 2 46.79 1.14 1.9415 -3 5 4 46.80 3.14 1.9413 4 3 0 46.87 1.62 1.9382 1 16 0 47.07 1.87 1.9306 -1 16 1 47.41 1.42 1.9174 1 7 3 47.43 8.85 1.9167 4 4 0 47.95 1.64 1.8972 2 9 2 48.24 16.10 1.8865 4 5 0 48.24 3.98 1.8865 -4 9 2 48.53 2.29 1.8759 1 13 2 48.72 2.08 1.8690 -3 13 2 48.75 1.59 1.8678 -1 7 4 49.03 1.18 1.8579 0 2 4 49.18 4.86 1.8528 0 15 2 49.21 5.10 1.8514 4 6 0 49.27 7.67 1.8494 -2 15 2 49.41 3.08 1.8445 -4 2 4 49.47 7.39 1.8424 0 3 4 49.47 1.55 1.8423 -1 13 3 49.63 30.66 1.8368 2 10 2 49.81 5.06 1.8305 1 17 0 49.85 9.05 1.8293 -4 3 4 49.91 27.80 1.8271 -4 10 2 49.98 1.36 1.8249 0 17 1 50.08 9.05 1.8214 0 4 4 50.35 3.18 1.8124 4 7 0 50.46 6.74 1.8087 -4 4 4 50.89 2.29 1.7944 1 14 2 51.07 1.49 1.7884 -3 14 2 51.21 5.15 1.7837 2 16 0 51.44 2.42 1.7764 2 11 2 51.64 2.71 1.7700 3 3 2 51.72 3.51 1.7675 -4 11 2 51.80 8.19 1.7650 0 6 4 51.84 31.30 1.7636 -2 10 4 51.85 2.81 1.7633 0 16 2 51.94 3.23 1.7605 -2 16 2 52.01 1.84 1.7584 -5 3 2 52.16 5.21 1.7535 -4 6 4 52.23 2.15 1.7514 3 4 2 52.59 1.75 1.7401 -5 4 2 52.80 3.25 1.7339 1 18 0 52.89 9.26 1.7311 0 7 4 53.06 2.00 1.7259 4 9 0 53.25 9.08 1.7203 -4 7 4 53.98 4.56 1.6987 2 17 0 54.13 4.70 1.6943 0 8 4 54.48 6.60 1.6841 -4 8 4 54.59 3.51 1.6811 0 17 2 54.68 3.82 1.6786 -2 17 2 54.96 1.71 1.6707 3 7 2 55.31 1.12 1.6609 -5 7 2 55.51 1.26 1.6554 1 0 4 55.52 1.34 1.6552 -3 16 1 55.86 1.09 1.6458 -4 9 4 56.31 1.19 1.6338 3 13 1 56.72 1.12 1.6230 -1 16 3 56.81 2.88 1.6206 2 18 0 57.05 1.22 1.6143 -1 0 5 57.40 1.32 1.6053 0 18 2 57.63 10.43 1.5995 0 20 0 58.56 2.42 1.5764 1 19 1 58.74 1.02 1.5718 5 2 0 59.13 4.28 1.5624 5 3 0 59.67 2.27 1.5495 5 4 0 60.79 1.37 1.5237 -4 12 4 61.17 1.00 1.5151 1 18 2 61.20 1.56 1.5144 5 6 0 61.34 1.22 1.5114 -3 18 2 62.13 4.72 1.4939 4 14 0 62.36 3.21 1.4891 0 13 4 62.68 4.91 1.4822 -4 13 4 62.90 1.95 1.4775 4 2 2 63.08 1.15 1.4737 -6 1 2 63.11 1.06 1.4732 -3 15 4 63.25 5.30 1.4702 1 10 4 63.27 1.20 1.4698 -1 9 5 63.28 3.70 1.4697 4 3 2 63.31 2.41 1.4690 -6 2 2 63.68 3.72 1.4614 -6 3 2 63.73 3.51 1.4602 -5 10 4 63.80 1.15 1.4589 4 4 2 64.30 6.44 1.4488 4 15 0 64.37 4.25 1.4474 0 14 4 64.46 1.04 1.4455 4 5 2 64.68 3.80 1.4410 -4 14 4 64.81 1.87 1.4386 1 11 4 64.86 1.49 1.4376 -6 5 2 64.94 1.32 1.4360 2 3 4 64.98 1.34 1.4353 -4 10 5 65.08 4.69 1.4331 -1 21 2 65.28 1.28 1.4293 -5 11 4 65.45 3.41 1.4260 2 4 4 66.08 2.29 1.4139 -6 4 4 66.11 4.08 1.4134 2 5 4 66.22 2.50 1.4113 4 7 2 66.61 2.49 1.4039 -6 7 2 66.73 7.46 1.4017 -6 5 4 66.90 2.23 1.3985 2 6 4 67.25 1.35 1.3922 -3 19 3 67.31 2.19 1.3911 4 8 2 67.53 1.79 1.3871 -6 6 4 67.63 2.03 1.3852 -1 17 4 67.70 2.42 1.3841 -6 8 2 67.79 1.36 1.3824 -3 17 4 68.04 2.57 1.3778 -2 3 6 68.28 1.73 1.3737 -4 3 6 68.53 1.19 1.3693 4 9 2 68.55 3.19 1.3690 -2 4 6 68.66 1.82 1.3669 3 20 0 68.72 2.53 1.3659 0 16 4 68.78 3.24 1.3649 -4 4 6 68.91 1.47 1.3626 -6 9 2 68.94 1.12 1.3621 4 17 0 69.03 1.48 1.3606 -4 16 4 69.42 2.54 1.3539 -4 5 6 69.97 3.29 1.3446 -2 6 6 70.08 1.06 1.3428 -4 19 2 70.13 1.22 1.3419 -1 18 4 70.20 4.21 1.3407 -4 6 6 70.51 2.75 1.3357 3 16 2 70.81 3.34 1.3306 -5 16 2 70.89 2.64 1.3294 -2 7 6 70.90 1.57 1.3292 5 13 0 71.06 1.68 1.3266 0 17 4 71.12 2.49 1.3257 -4 7 6 71.36 1.50 1.3217 -4 17 4 71.56 1.74 1.3185 3 21 0 71.71 1.19 1.3162 6 0 0 71.78 2.01 1.3151 6 1 0 71.91 1.01 1.3129 -1 4 6 71.94 1.14 1.3125 -2 8 6 71.98 1.52 1.3119 2 23 0 72.50 1.36 1.3037 0 23 2 72.59 6.02 1.3024 2 20 2 72.81 5.51 1.2989 -4 20 2 72.82 2.47 1.2988 3 17 2 73.12 1.91 1.2942 -5 17 2 73.50 1.07 1.2884 0 18 4 73.80 1.24 1.2839 -4 18 4 74.37 8.41 1.2755 -2 20 4 74.87 1.52 1.2682 -3 11 6 75.07 1.04 1.2653 -6 13 2 75.23 1.01 1.2631 1 25 0 75.24 1.28 1.2629 2 24 0 75.32 1.61 1.2617 3 3 4 75.43 1.13 1.2603 2 21 2 75.46 1.48 1.2598 5 0 2 75.65 1.19 1.2571 -4 21 2 75.76 2.26 1.2556 0 24 2 75.81 1.24 1.2549 3 4 4 75.83 2.17 1.2546 -2 24 2 75.90 1.12 1.2536 -7 0 2 76.02 1.08 1.2519 -3 23 2 76.07 1.27 1.2512 -7 3 4 76.37 4.03 1.2470 0 0 6 77.04 3.06 1.2379 -6 0 6 77.11 2.20 1.2370 -6 1 6 77.30 1.87 1.2343 6 9 0 78.09 2.19 1.2239 2 14 4 78.60 2.32 1.2172 6 10 0 78.67 1.48 1.2162 -6 14 4 79.08 1.42 1.2110 1 24 2 79.16 1.71 1.2099 -2 13 6 79.22 1.22 1.2091 -3 24 2 80.02 1.53 1.1991 6 11 0 80.05 1.97 1.1987 2 15 4 80.64 3.27 1.1915 -6 15 4 80.99 2.62 1.1872 -2 14 6 81.20 2.20 1.1846 -4 14 6 82.24 3.62 1.1722 5 10 2 82.68 1.48 1.1671 -7 -10 2 83.14 5.07 1.1619 0 10 6 83.15 1.39 1.1617 -4 15 6 83.79 3.98 1.1545 -6 10 6 85.19 1.15 1.1390 4 18 2 86.90 1.30 1.1209 1 21 4 88.51 1.07 1.1047 4 24 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.