Aurichalcite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060426 Harding M M, Kariuki B M, Cernik R, Cressey G Acta Crystallographica B50 (1994) 673-676 The structure of aurichalcite, (Cu,Zn)5(OH)6(CO3)2, determined from a microcrystal CELL PARAMETERS: 13.8020 6.4105 5.2917 90.000 100.722 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Cu 0.23710 0.75000 0.92820 0.500 0.711 Zn 0.23710 0.75000 0.92820 0.500 0.711 Cu 0.24780 0.49720 0.42060 0.500 0.711 Zn 0.24780 0.49720 0.42060 0.500 0.711 Zn 0.12420 0.25000 0.86550 1.000 0.711 Cu 0.39130 0.25000 0.88390 0.500 0.711 Zn 0.39130 0.25000 0.88390 0.500 0.711 OH 0.31150 0.75000 0.29900 1.000 0.474 OH 0.32820 0.98270 0.76070 1.000 0.316 OH 0.18040 0.25000 0.54460 1.000 0.553 OH 0.16170 0.00090 0.07110 1.000 0.947 C 0.44490 0.25000 0.36530 1.000 0.300 O 0.35150 0.25000 0.29810 1.000 1.421 O 0.48630 0.25000 0.60910 1.000 3.158 O 0.50090 0.25000 0.19640 1.000 0.869 C 0.05360 0.75000 0.51410 1.000 0.300 O 0.15210 0.75000 0.59160 1.000 0.632 O 0.01830 0.75000 0.27370 1.000 0.553 O 0.00600 0.75000 0.69900 1.000 1.737 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 5 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 28.20758566 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.06 100.00 6.7805 2 0 0 15.29 2.16 5.7956 1 1 0 17.09 1.81 5.1881 -1 0 1 19.05 3.97 4.6582 2 1 0 19.49 1.68 4.5554 -2 0 1 19.64 2.20 4.5203 3 0 0 22.01 3.84 4.0381 0 1 1 23.42 2.68 3.7988 2 0 1 23.55 15.77 3.7770 -3 0 1 23.96 1.20 3.7133 -2 1 1 24.09 50.67 3.6943 3 1 0 26.29 3.69 3.3903 4 0 0 27.41 26.38 3.2541 -3 1 1 27.83 14.60 3.2053 0 2 0 28.47 3.01 3.1348 3 0 1 28.63 13.25 3.1176 -4 0 1 29.81 3.23 2.9970 4 1 0 30.86 23.69 2.8978 2 2 0 31.78 16.31 2.8161 3 1 1 31.92 4.77 2.8036 -4 1 1 32.82 22.59 2.7284 0 2 1 32.84 17.46 2.7268 -1 2 1 33.88 14.21 2.6458 -1 0 2 34.15 6.13 2.6257 1 2 1 34.15 11.46 2.6252 4 0 1 34.21 42.31 2.6214 -2 2 1 34.33 5.25 2.6122 -5 0 1 34.50 1.50 2.5997 0 0 2 34.58 2.05 2.5940 -2 0 2 35.95 10.05 2.4978 5 1 0 36.38 20.45 2.4696 1 0 2 36.68 2.80 2.4497 2 2 1 37.00 10.55 2.4294 4 1 1 37.17 6.86 2.4191 -5 1 1 37.33 3.46 2.4091 0 1 2 38.66 8.74 2.3291 4 2 0 39.36 7.23 2.2892 2 0 2 39.57 1.61 2.2777 -4 0 2 39.89 1.42 2.2602 6 0 0 40.36 17.00 2.2348 -4 2 1 41.91 2.33 2.1558 2 1 2 42.10 14.44 2.1463 -4 1 2 42.76 3.01 2.1145 5 1 1 43.25 4.28 2.0917 3 0 2 44.40 1.20 2.0404 -1 2 2 45.92 1.17 1.9764 0 3 1 46.54 8.08 1.9515 -3 2 2 47.04 8.27 1.9319 3 3 0 48.19 3.93 1.8885 -6 0 2 48.98 5.01 1.8598 -3 3 1 49.13 1.25 1.8545 7 1 0 49.66 1.50 1.8360 5 2 1 49.81 14.55 1.8306 -6 2 1 50.09 9.65 1.8211 4 1 2 51.78 2.67 1.7656 3 3 1 51.87 1.30 1.7626 -4 3 1 52.22 5.46 1.7517 3 2 2 52.44 3.67 1.7448 -5 2 2 53.14 3.02 1.7234 5 0 2 53.47 5.89 1.7136 -7 0 2 54.01 2.82 1.6979 -1 1 3 54.10 6.37 1.6951 8 0 0 54.68 3.42 1.6785 5 3 0 54.82 1.33 1.6746 -4 0 3 55.25 9.44 1.6626 6 2 1 55.42 3.90 1.6579 -7 2 1 55.44 2.84 1.6572 4 3 1 55.49 1.35 1.6559 7 1 1 55.51 3.65 1.6555 -7 1 2 55.56 1.79 1.6540 -5 3 1 55.69 2.43 1.6504 -8 1 1 56.30 1.20 1.6340 4 2 2 56.82 2.06 1.6202 -4 1 3 57.51 16.70 1.6026 0 4 0 58.92 1.07 1.5674 6 0 2 59.21 1.63 1.5605 2 1 3 59.25 3.64 1.5597 2 4 0 59.30 5.28 1.5584 -4 3 2 59.94 14.43 1.5433 -1 2 3 60.68 2.07 1.5261 3 0 3 60.87 3.62 1.5220 -3 2 3 61.05 1.67 1.5179 5 2 2 61.19 1.46 1.5147 -8 1 2 61.33 6.02 1.5115 7 2 1 61.52 5.27 1.5073 -8 2 1 62.40 9.91 1.4882 1 2 3 62.59 2.45 1.4842 -4 2 3 63.01 1.65 1.4753 -3 4 1 65.19 4.02 1.4311 7 0 2 65.49 1.73 1.4253 -4 4 1 65.58 2.03 1.4236 -9 0 2 65.78 3.56 1.4196 4 3 2 66.63 2.06 1.4036 4 1 3 66.73 1.09 1.4018 -8 2 2 67.88 7.07 1.3807 8 2 1 68.44 3.27 1.3708 -1 4 2 68.61 2.26 1.3679 4 4 1 68.71 1.03 1.3660 -5 4 1 69.13 1.04 1.3589 -1 3 3 69.98 4.53 1.3444 1 4 2 70.43 1.36 1.3369 -7 3 2 71.72 2.30 1.3159 -3 0 4 71.92 1.54 1.3129 2 4 2 72.33 1.82 1.3064 -7 2 3 72.35 1.84 1.3061 -10 0 2 74.91 1.79 1.2677 -5 0 4 74.91 1.94 1.2677 9 2 1 76.23 1.48 1.2489 10 2 0 77.37 1.21 1.2334 3 5 0 78.23 1.26 1.2219 -6 4 2 79.76 1.95 1.2023 -4 2 4 82.12 1.23 1.1736 5 4 2 82.29 1.02 1.1716 3 1 4 82.39 2.48 1.1705 -7 4 2 82.90 2.88 1.1646 8 4 0 86.31 1.52 1.1271 -11 2 2 87.70 1.59 1.1128 7 2 3 88.46 1.10 1.1052 3 4 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.