Keyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090039 Cooper M A, Hawthorne F C The Canadian Mineralogist 34 (1996) 623-630 The crystal structure of keyite, Cu3(Zn,Cu)4Cd2(AsO4)6(H2O)2, an oxysalt mineral with essential cadmium CELL PARAMETERS: 11.7070 12.7660 6.9240 90.000 99.040 90.000 SPACE GROUP: I2/a ATOM X Y Z OCCUPANCY ISO(B) Cu 0.75000 0.25000 0.25000 0.500 1.281 Cu 0.25000 0.24020 0.00000 1.000 1.061 Zn 0.52460 0.09280 0.15830 1.000 0.893 Cd 0.75000 0.49640 0.00000 1.000 1.093 As 0.25000 0.02770 0.00000 1.000 0.818 As 0.50570 0.36380 0.14140 1.000 0.720 O 0.97500 0.06500 0.14700 1.000 0.805 O 0.57000 0.24600 0.18800 1.000 1.058 O 0.35000 0.12200 0.09000 1.000 1.145 O 0.93100 0.41900 0.04100 1.000 0.932 O 0.70800 0.04500 0.18400 1.000 1.192 O 0.36200 0.35000 0.06300 1.000 0.963 Wa 0.75000 0.26800 0.02300 1.000 0.947 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 11 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 49.86627808 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.87 13.56 6.3830 0 2 0 14.70 2.32 6.0277 0 1 1 19.74 1.06 4.4975 -1 2 1 19.75 3.40 4.4948 -2 1 1 21.28 3.68 4.1744 1 2 1 24.12 3.95 3.6894 3 1 0 24.64 1.72 3.6129 0 3 1 26.06 10.98 3.4190 0 0 2 26.93 56.62 3.3111 -1 1 2 28.02 6.61 3.1849 -2 3 1 28.16 28.76 3.1691 -2 0 2 28.41 5.44 3.1414 -3 2 1 29.23 4.74 3.0555 1 1 2 29.64 3.95 3.0139 0 2 2 30.24 4.34 2.9555 2 3 1 30.94 62.89 2.8904 4 0 0 31.31 3.34 2.8565 3 3 0 31.38 6.60 2.8505 -1 4 1 31.52 2.84 2.8385 -2 2 2 32.03 100.00 2.7940 2 4 0 32.41 2.21 2.7627 1 4 1 32.45 20.58 2.7590 2 0 2 32.93 2.84 2.7200 -3 1 2 33.57 7.09 2.6697 -1 3 2 34.05 3.28 2.6330 4 2 0 35.44 2.03 2.5325 2 2 2 35.48 7.87 2.5302 1 3 2 37.45 5.60 2.4012 -4 0 2 37.60 2.17 2.3919 0 5 1 38.50 5.43 2.3385 3 1 2 38.59 11.16 2.3330 0 4 2 38.65 3.24 2.3297 -3 3 2 39.61 5.31 2.2753 5 1 0 40.10 3.75 2.2488 -2 4 2 40.19 3.94 2.2438 0 1 3 40.21 1.08 2.2427 3 4 1 42.18 2.68 2.1424 4 4 0 42.47 1.45 2.1285 3 5 0 42.49 1.03 2.1277 0 6 0 43.35 6.28 2.0872 2 4 2 43.59 1.81 2.0764 3 3 2 44.03 1.97 2.0566 1 2 3 44.28 6.81 2.0457 -5 1 2 44.60 2.19 2.0317 5 3 0 44.94 3.74 2.0171 -1 6 1 45.12 2.73 2.0092 0 3 3 45.42 2.45 1.9967 2 6 0 45.76 7.46 1.9827 1 5 2 46.44 1.45 1.9552 4 2 2 47.38 6.91 1.9187 -4 4 2 47.51 1.61 1.9139 -6 1 1 48.02 2.12 1.8946 -4 5 1 48.37 5.48 1.8817 -3 5 2 48.72 1.75 1.8692 -1 4 3 48.88 2.30 1.8632 -5 3 2 50.52 1.85 1.8064 0 6 2 51.68 1.97 1.7686 -4 3 3 51.84 2.45 1.7635 3 6 1 51.89 4.10 1.7621 0 7 1 51.89 1.47 1.7620 -6 3 1 52.27 1.17 1.7502 5 4 1 52.72 1.35 1.7363 -6 2 2 53.02 11.63 1.7272 4 4 2 53.45 17.00 1.7142 -2 0 4 54.43 1.62 1.6856 -2 5 3 55.72 18.87 1.6496 6 4 0 55.73 2.80 1.6495 5 3 2 57.13 1.69 1.6123 -7 2 1 57.21 1.74 1.6101 -1 7 2 57.78 3.60 1.5957 0 8 0 58.33 1.15 1.5818 2 5 3 58.49 1.34 1.5779 1 7 2 58.57 6.01 1.5761 6 0 2 58.67 4.75 1.5735 2 0 4 58.79 4.02 1.5707 -6 4 2 59.07 2.12 1.5638 -1 6 3 59.11 2.45 1.5628 -5 6 1 59.56 1.45 1.5521 4 3 3 59.76 1.53 1.5475 -1 8 1 60.01 1.03 1.5416 1 3 4 60.09 1.97 1.5397 7 3 0 60.38 1.92 1.5329 1 8 1 60.41 3.24 1.5324 -4 7 1 60.51 1.41 1.5301 6 2 2 60.71 1.42 1.5255 -3 7 2 61.54 11.29 1.5069 0 4 4 62.41 2.77 1.4879 -7 3 2 62.87 1.22 1.4782 4 7 1 62.89 1.05 1.4777 4 6 2 63.33 1.87 1.4686 5 2 3 63.49 2.75 1.4653 5 5 2 63.77 1.41 1.4594 -3 8 1 64.48 4.56 1.4452 8 0 0 65.15 1.06 1.4319 5 7 0 65.49 1.69 1.4253 -2 8 2 65.55 1.06 1.4240 0 7 3 65.80 8.54 1.4192 -4 4 4 66.01 3.42 1.4153 -2 7 3 66.12 1.71 1.4132 -8 0 2 66.99 2.99 1.3970 4 8 0 67.10 1.15 1.3950 7 1 2 67.26 6.74 1.3920 -6 0 4 67.29 1.36 1.3915 3 6 3 67.85 1.53 1.3813 2 8 2 69.52 3.13 1.3522 2 7 3 69.73 2.29 1.3486 -7 5 2 70.91 1.32 1.3290 -4 8 2 72.06 1.69 1.3107 -1 9 2 74.82 1.18 1.2690 5 8 1 75.01 4.30 1.2663 4 4 4 75.18 1.19 1.2638 -9 1 2 76.61 1.90 1.2437 1 10 1 77.83 1.12 1.2273 5 3 4 79.67 1.61 1.2035 -3 10 1 80.81 1.72 1.1894 6 0 4 82.13 2.57 1.1735 8 4 2 82.60 2.06 1.1680 -2 8 4 85.07 1.29 1.1403 -8 7 1 85.13 1.70 1.1397 0 0 6 85.26 1.07 1.1382 -3 1 6 86.22 1.64 1.1281 -2 11 1 86.64 4.65 1.1237 -8 4 4 86.79 1.37 1.1221 -4 0 6 86.96 1.23 1.1204 2 8 4 89.50 1.09 1.0950 6 7 3 89.75 1.21 1.0926 -3 10 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.