Lorandite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060961 Zemann A, Zemann J Acta Crystallographica 12 (1959) 1002-1006 Zur kenntnis der kristallstruktur von lorandit, TlAsS2 CELL PARAMETERS: 12.2930 11.3060 6.1110 90.000 104.260 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Tl 0.05100 0.31300 0.16000 1.000 3.750 Tl 0.10100 0.05600 0.73200 1.000 3.750 As 0.19000 0.82000 0.23700 1.000 3.750 As 0.15100 0.58500 0.55400 1.000 3.750 S 0.12500 0.32000 0.75000 1.000 3.750 S 0.15000 0.58000 0.20000 1.000 3.750 S 0.12500 0.79000 0.51000 1.000 3.750 S 0.20000 0.03000 0.20000 1.000 3.750 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 47.56563609 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.79 9.41 8.2011 1 1 0 14.87 14.65 5.9571 2 0 0 16.82 13.43 5.2703 2 1 0 16.91 19.61 5.2419 -1 1 1 17.36 3.18 5.1073 1 2 0 18.34 1.70 4.8380 -2 0 1 19.92 2.23 4.4563 1 1 1 19.96 2.30 4.4479 -2 1 1 21.67 7.76 4.1006 2 2 0 21.73 9.59 4.0893 0 2 1 21.74 28.33 4.0871 -1 2 1 23.65 9.35 3.7622 2 0 1 23.75 4.55 3.7470 3 1 0 24.18 78.86 3.6804 1 2 1 24.21 69.70 3.6757 -2 2 1 24.78 56.43 3.5932 1 3 0 24.94 65.30 3.5698 2 1 1 24.99 100.00 3.5626 -3 1 1 28.02 2.13 3.1848 2 3 0 28.06 26.69 3.1796 0 3 1 28.50 13.03 3.1320 2 2 1 28.54 3.55 3.1272 -3 2 1 30.00 17.09 2.9786 4 0 0 30.03 17.30 2.9756 1 3 1 30.06 8.51 2.9731 -2 3 1 30.08 1.52 2.9709 -4 0 1 30.18 33.53 2.9614 0 0 2 30.21 8.84 2.9581 -2 0 2 30.30 13.29 2.9497 -1 1 2 31.05 48.99 2.8803 4 1 0 31.07 16.53 2.8786 3 1 1 31.13 1.44 2.8734 -4 1 1 31.22 9.21 2.8647 0 1 2 31.26 44.29 2.8617 -2 1 2 32.56 66.35 2.7502 1 4 0 32.76 5.31 2.7337 3 3 0 33.33 3.10 2.6880 -1 2 2 33.66 6.77 2.6626 2 3 1 33.70 2.23 2.6596 -3 3 1 33.88 5.17 2.6457 1 1 2 33.94 3.29 2.6410 -3 1 2 34.02 8.89 2.6351 4 2 0 34.04 2.80 2.6339 3 2 1 34.09 13.73 2.6298 -4 2 1 34.18 1.27 2.6232 0 2 2 36.71 1.09 2.4482 -3 2 2 36.97 5.33 2.4314 4 0 1 37.08 12.85 2.4244 2 0 2 37.17 7.29 2.4190 -4 0 2 37.85 10.91 2.3771 4 1 1 37.91 2.63 2.3734 -1 3 2 38.04 14.10 2.3655 -4 1 2 38.59 12.43 2.3331 -4 3 1 38.61 3.70 2.3316 5 1 0 38.67 1.56 2.3285 0 3 2 38.70 4.37 2.3269 -2 3 2 39.12 33.66 2.3028 3 4 0 39.93 1.03 2.2580 -3 4 1 40.38 6.30 2.2336 4 2 1 40.44 2.15 2.2304 -5 2 1 40.61 2.98 2.2215 1 5 0 40.90 11.36 2.2062 1 3 2 40.96 3.15 2.2035 -3 3 2 41.11 7.56 2.1957 5 2 0 42.77 2.04 2.1140 2 5 0 42.81 5.76 2.1125 0 5 1 42.81 1.00 2.1122 -1 5 1 43.11 5.93 2.0982 3 1 2 43.21 1.50 2.0935 -5 1 2 43.62 34.24 2.0749 -1 4 2 44.19 2.35 2.0497 3 4 1 44.19 6.43 2.0493 1 5 1 44.21 3.82 2.0485 -2 5 1 44.39 6.17 2.0407 -5 3 1 44.40 8.51 2.0403 -6 0 1 44.43 5.97 2.0389 2 3 2 45.01 3.46 2.0140 5 3 0 45.09 1.94 2.0107 5 1 1 45.16 1.17 2.0078 -6 1 1 45.39 8.38 1.9980 -1 1 3 45.40 6.03 1.9975 3 2 2 45.97 4.89 1.9742 0 0 3 46.20 8.49 1.9650 3 5 0 46.36 6.26 1.9585 -3 4 2 46.43 1.74 1.9558 6 1 0 46.71 6.44 1.9448 0 1 3 46.76 4.86 1.9427 -3 1 3 46.88 3.47 1.9381 2 5 1 46.91 1.35 1.9369 -3 5 1 47.61 6.99 1.9099 -2 2 3 48.50 4.46 1.8769 -6 0 2 48.65 2.89 1.8715 -4 0 3 48.86 3.20 1.8638 0 2 3 48.92 2.82 1.8620 -3 2 3 49.03 3.53 1.8578 3 3 2 49.10 1.05 1.8556 4 1 2 49.12 13.08 1.8546 -5 3 2 49.21 3.50 1.8516 -6 1 2 49.50 1.62 1.8415 -5 4 1 50.19 1.97 1.8176 -1 5 2 50.70 1.28 1.8006 3 5 1 50.74 4.39 1.7993 -4 5 1 50.83 2.22 1.7965 -2 5 2 50.83 3.98 1.7962 5 3 1 50.85 2.38 1.7956 0 6 1 50.86 5.05 1.7955 -1 6 1 50.89 3.77 1.7942 -6 3 1 51.18 6.03 1.7849 4 2 2 52.06 8.73 1.7568 6 0 1 52.07 4.92 1.7564 1 6 1 52.09 4.44 1.7559 -2 6 1 52.28 1.17 1.7497 2 0 3 52.31 3.16 1.7488 0 3 3 52.63 1.21 1.7392 1 5 2 52.80 4.19 1.7338 -7 1 1 53.07 1.86 1.7257 -5 1 3 53.81 2.71 1.7038 3 4 2 54.46 1.65 1.6848 2 6 1 54.52 1.15 1.6831 7 1 0 54.63 1.60 1.6801 -6 3 2 54.68 4.94 1.6784 1 3 3 54.76 5.21 1.6762 -4 3 3 54.78 3.40 1.6757 -7 2 1 55.04 3.89 1.6684 -5 2 3 55.49 14.42 1.6559 5 4 1 55.54 1.72 1.6545 -5 5 1 55.58 4.22 1.6536 2 5 2 55.75 1.07 1.6489 5 1 2 55.75 3.55 1.6488 -1 4 3 56.46 2.96 1.6298 7 2 0 56.94 2.14 1.6173 -3 4 3 57.11 1.11 1.6127 -6 0 3 57.61 1.99 1.6000 3 1 3 57.75 3.07 1.5965 -6 1 3 57.91 1.97 1.5924 4 6 0 57.91 1.05 1.5923 6 3 1 58.13 1.41 1.5870 2 3 3 59.28 3.54 1.5589 2 7 0 59.31 1.24 1.5581 -1 7 1 59.55 1.30 1.5525 3 5 2 59.62 1.24 1.5508 -6 2 3 59.63 6.46 1.5506 -5 5 2 59.69 1.39 1.5492 1 6 2 60.61 1.64 1.5277 -2 0 4 60.84 1.89 1.5226 -8 1 1 61.13 1.99 1.5160 5 5 1 61.19 2.57 1.5148 -6 5 1 62.28 2.11 1.4907 -7 4 1 62.39 2.46 1.4885 -5 6 1 62.52 1.81 1.4857 4 0 3 62.53 2.16 1.4854 3 3 3 62.61 2.15 1.4836 -3 7 1 62.83 3.44 1.4790 -4 0 4 63.12 3.31 1.4730 4 1 3 63.28 1.14 1.4697 -7 1 3 63.35 1.25 1.4681 0 1 4 64.58 2.43 1.4432 1 5 3 64.65 2.95 1.4417 -4 5 3 64.77 2.51 1.4393 6 2 2 64.90 1.48 1.4367 -8 2 2 65.54 1.73 1.4242 7 3 1 65.77 2.13 1.4198 4 7 0 65.87 1.64 1.4180 0 7 2 65.89 2.17 1.4176 -2 7 2 65.99 2.26 1.4158 1 1 4 66.12 4.41 1.4132 0 8 0 66.14 1.34 1.4129 3 6 2 66.52 1.20 1.4056 -3 3 4 67.64 2.62 1.3851 8 3 0 67.71 1.13 1.3838 2 5 3 68.67 2.10 1.3669 8 0 1 68.92 1.82 1.3624 -3 6 3 69.74 1.48 1.3484 -6 1 4 69.92 1.92 1.3454 4 7 1 70.05 1.05 1.3432 -4 7 2 70.50 3.42 1.3358 -1 4 4 70.68 1.92 1.3327 -5 3 4 70.96 1.40 1.3282 -9 1 2 71.27 1.35 1.3232 -8 2 3 71.79 1.43 1.3149 3 5 3 71.79 1.64 1.3148 9 1 0 72.50 2.24 1.3038 7 2 2 74.01 1.11 1.2808 -5 6 3 74.38 2.00 1.2755 0 8 2 74.59 1.15 1.2723 -5 4 4 75.17 1.08 1.2639 -1 7 3 75.23 1.10 1.2631 7 6 0 76.61 1.30 1.2438 8 5 0 77.66 1.59 1.2295 -9 4 1 77.73 2.33 1.2285 5 4 3 78.32 1.17 1.2208 -10 1 1 78.36 1.23 1.2203 -4 8 2 79.23 1.59 1.2090 -9 4 2 80.63 1.11 1.1916 2 9 1 82.47 1.90 1.1696 -7 4 4 82.61 1.06 1.1680 6 6 2 83.15 1.01 1.1618 -6 8 1 83.52 1.01 1.1575 4 9 0 86.31 1.34 1.1271 9 4 1 87.87 1.08 1.1111 -1 4 5 88.87 1.15 1.1012 6 8 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.