Smithite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070642 Hellner E, Burzlaff H Naturwissenschaften 51 (1964) 35-36 Die struktur des smithits AgAsS2 Locality: Legenbach quarry, Binnatal, Switzerland CELL PARAMETERS: 17.3050 7.8110 15.3340 90.000 101.212 90.000 SPACE GROUP: A2/a ATOM X Y Z OCCUPANCY ISO(B) Ag 0.09080 0.11950 0.35610 1.000 3.120 Ag 0.41890 0.62010 0.43250 1.000 3.880 Ag 0.25000 0.38770 0.50000 1.000 3.380 Ag 0.25000 0.87400 0.50000 1.000 3.100 As 0.26610 0.36360 0.25300 1.000 1.020 As 0.42160 0.12310 0.17280 1.000 1.040 As 0.41430 0.12430 0.40790 1.000 1.060 S 0.10130 0.91150 0.49850 1.000 1.500 S 0.08630 0.41410 0.42990 1.000 1.400 S 0.22080 0.67360 0.12670 1.000 1.300 S 0.28600 0.16450 0.14270 1.000 1.300 S 0.38750 0.46840 0.28330 1.000 1.600 S 0.07250 0.44500 0.20720 1.000 1.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 15 +/- 7 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 65.53755137 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.77 4.07 7.5207 0 0 2 19.34 1.09 4.5895 -3 1 1 20.93 1.21 4.2437 4 0 0 21.14 1.56 4.2028 3 1 1 22.53 5.66 3.9464 1 1 3 22.77 1.45 3.9055 0 2 0 24.16 1.27 3.6836 -3 1 3 25.10 2.95 3.5479 2 2 0 25.58 1.13 3.4830 4 1 1 27.26 1.71 3.2717 -4 1 3 27.75 24.28 3.2143 2 0 4 27.76 62.25 3.2142 3 2 0 28.21 3.77 3.1629 -5 1 1 28.49 23.08 3.1330 -4 0 4 30.34 1.67 2.9464 5 1 1 31.12 2.31 2.8737 4 2 0 31.45 1.01 2.8442 3 2 2 31.63 56.05 2.8291 6 0 0 32.27 1.63 2.7738 4 1 3 32.74 100.00 2.7353 -1 2 4 32.94 1.50 2.7188 -3 1 5 33.28 1.99 2.6921 1 1 5 37.97 1.60 2.3696 -4 0 6 38.29 1.36 2.3507 3 1 5 39.41 2.21 2.2865 2 0 6 39.84 1.45 2.2626 1 3 3 40.50 1.12 2.2276 7 1 1 40.84 1.01 2.2096 -3 3 3 43.69 2.18 2.0718 0 1 7 44.95 1.16 2.0168 -4 1 7 45.68 23.75 1.9861 5 2 4 46.13 1.20 1.9679 7 1 3 46.40 1.36 1.9570 4 3 3 46.51 12.40 1.9527 0 4 0 46.64 27.54 1.9474 -7 2 4 47.45 11.57 1.9160 -2 0 8 51.02 1.88 1.7900 3 3 5 53.56 4.00 1.7110 8 0 4 53.99 8.83 1.6984 9 2 0 54.84 4.05 1.6740 -10 0 4 55.02 9.32 1.6689 2 4 4 55.44 5.49 1.6573 1 2 8 55.45 9.37 1.6572 -4 4 4 56.28 5.61 1.6346 -5 2 8 56.35 1.12 1.6328 -4 1 9 57.33 3.47 1.6072 4 0 8 57.33 10.05 1.6071 6 4 0 58.96 4.68 1.5665 -8 0 8 59.61 1.28 1.5510 2 1 9 60.63 1.33 1.5274 6 3 5 66.05 2.01 1.4146 12 0 0 68.62 3.36 1.3676 -2 4 8 73.60 1.86 1.2869 7 2 8 73.60 2.49 1.2869 8 4 4 74.69 2.66 1.2709 -10 4 4 74.84 3.85 1.2687 3 6 0 74.98 1.66 1.2667 11 2 4 75.76 2.19 1.2556 -11 2 8 76.41 2.49 1.2465 -13 2 4 76.81 1.54 1.2409 4 4 8 77.43 2.02 1.2326 -1 6 4 78.24 2.18 1.2219 -8 4 8 78.84 1.64 1.2141 -3 2 12 84.59 1.56 1.1456 12 4 0 85.68 1.24 1.1337 5 6 4 86.38 1.48 1.1264 -7 6 4 88.46 1.07 1.1052 -9 2 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.