Xanthoconite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070746 Engel P, Nowacki W Acta Crystallographica B24 (1968) 77-81 Die kristallstruktur von Ag3AsS3 CELL PARAMETERS: 11.9790 6.2450 16.9920 90.000 110.620 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ag 0.14140 0.03470 0.21600 1.000 4.277 Ag 0.06320 0.94020 0.43860 1.000 4.246 Ag 0.36090 0.04570 0.13700 1.000 4.589 As 0.35730 0.05530 0.42920 1.000 2.165 S 0.15420 0.19430 0.08420 1.000 2.028 S 0.42400 0.14270 0.32720 1.000 2.293 S 0.16550 0.14480 0.35880 1.000 1.813 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 5 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 43.41701278 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.81 1.08 5.6045 -2 0 2 16.25 13.67 5.4557 1 1 0 16.25 10.12 5.4554 -1 1 1 18.07 2.63 4.9081 -1 1 2 21.27 1.80 4.1771 1 1 2 21.27 7.36 4.1765 -1 1 3 22.36 16.55 3.9759 0 0 4 22.39 10.61 3.9703 2 0 2 25.35 3.24 3.5130 1 1 3 25.36 3.65 3.5124 -1 1 4 26.64 7.53 3.3456 -3 1 1 26.65 19.32 3.3454 -3 1 2 27.82 6.08 3.2068 3 1 0 28.59 57.19 3.1225 0 2 0 29.15 29.82 3.0640 0 2 1 29.99 87.66 2.9793 1 1 4 30.05 100.00 2.9735 -3 1 4 31.85 1.84 2.8096 2 0 4 31.86 17.98 2.8088 -2 0 6 31.93 53.85 2.8029 4 0 0 31.94 5.17 2.8023 -4 0 4 32.33 13.54 2.7688 -2 2 1 33.13 27.86 2.7041 3 1 2 33.82 5.01 2.6506 0 0 6 34.29 1.10 2.6150 2 2 1 34.30 12.84 2.6147 -2 2 3 35.01 11.08 2.5630 -1 1 6 36.61 8.60 2.4544 2 2 2 36.62 2.44 2.4541 -2 2 4 36.89 7.76 2.4363 -3 1 6 37.60 3.09 2.3925 4 0 2 37.61 4.94 2.3917 -4 0 6 39.67 2.66 2.2720 -2 2 5 40.30 1.14 2.2381 1 1 6 40.42 10.42 2.2314 -5 1 2 40.48 4.86 2.2282 0 2 5 42.19 16.73 2.1417 -4 2 1 42.55 8.88 2.1245 2 0 6 42.56 19.22 2.1240 -2 0 8 43.32 1.16 2.0886 2 2 4 43.33 4.38 2.0882 -2 2 6 43.38 14.32 2.0858 4 2 0 44.26 1.73 2.0467 -1 3 1 44.85 2.20 2.0207 0 2 6 45.64 2.37 1.9879 0 0 8 45.70 9.65 1.9852 4 0 4 45.72 3.06 1.9845 -4 0 8 45.80 1.82 1.9810 -6 0 2 45.81 4.60 1.9809 -6 0 4 45.82 1.90 1.9804 1 1 7 45.83 4.83 1.9801 -1 1 8 46.52 2.97 1.9520 1 3 2 46.53 4.31 1.9520 -1 3 3 47.49 14.32 1.9145 -2 2 7 47.90 3.43 1.8991 4 2 2 47.91 2.42 1.8987 -4 2 6 48.14 4.04 1.8903 5 1 2 48.71 13.84 1.8694 1 3 3 48.73 1.66 1.8686 6 0 0 48.74 8.44 1.8682 -6 0 6 49.46 3.24 1.8428 -3 3 2 50.16 2.18 1.8186 3 3 0 50.17 3.40 1.8185 -3 3 3 51.09 2.03 1.7879 4 2 3 51.52 11.51 1.7739 1 3 4 51.52 2.09 1.7738 -1 3 5 51.55 1.11 1.7728 3 3 1 51.56 14.87 1.7727 -3 3 4 51.66 1.48 1.7695 5 1 3 52.07 5.61 1.7565 2 2 6 52.08 6.28 1.7562 -2 2 8 54.11 1.42 1.6950 2 0 8 54.12 1.32 1.6947 -2 0 10 54.25 5.27 1.6907 -6 0 8 54.56 2.52 1.6821 -6 2 3 54.89 1.69 1.6728 -6 2 2 55.47 3.81 1.6565 4 0 6 55.49 1.22 1.6560 -4 0 10 55.67 3.09 1.6512 5 1 4 55.77 2.17 1.6482 -7 1 4 56.22 1.71 1.6363 3 3 3 56.42 7.74 1.6309 -7 1 2 57.03 6.06 1.6149 2 2 7 57.49 3.26 1.6032 -6 2 6 57.52 5.20 1.6024 -1 1 10 58.99 1.07 1.5657 -4 2 9 59.59 1.42 1.5514 7 1 0 59.68 1.16 1.5493 6 2 1 59.70 1.48 1.5490 -6 2 7 60.14 2.17 1.5386 -5 1 10 60.71 1.42 1.5254 -5 3 5 61.37 1.54 1.5108 -2 4 1 62.47 1.99 1.4868 -6 2 8 62.54 1.62 1.4852 5 3 1 62.59 1.47 1.4842 -2 4 3 63.19 1.10 1.4714 -8 0 6 63.58 1.73 1.4633 4 2 6 63.70 2.18 1.4610 1 1 10 64.95 2.26 1.4357 -5 3 7 65.06 1.45 1.4336 7 1 2 67.88 2.50 1.3808 5 3 3 67.97 2.37 1.3792 -4 4 1 68.60 1.58 1.3680 -7 1 10 70.79 1.11 1.3310 -8 2 6 71.34 1.50 1.3220 -5 3 9 71.94 2.01 1.3125 -2 4 7 72.95 1.34 1.2968 -1 3 10 74.01 1.37 1.2808 -4 2 12 74.12 3.40 1.2792 3 1 10 75.28 1.19 1.2624 -5 3 10 78.50 1.24 1.2185 6 2 6 78.51 2.12 1.2183 -1 3 11 79.72 2.29 1.2029 2 4 7 80.08 3.46 1.1983 1 5 3 81.01 1.29 1.1869 -9 1 10 81.20 1.50 1.1846 -3 5 3 85.48 1.16 1.1360 0 0 14 86.88 1.14 1.1212 10 0 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.