Aubertite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060344 Ginderow D, Cesbron F Acta Crystallographica B35 (1979) 2499-2502 Structure cristalline de l'aubertite, AlCuCl(SO4)2*14H2O Note: anisotropic displacement parameters obtained from ICSD CELL PARAMETERS: 6.2870 13.1380 6.2880 91.960 94.610 82.600 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Mg 0.50000 0.50000 0.00000 1.000 1.800 Al 0.50000 0.00000 0.50000 1.000 1.000 S 0.98380 0.18950 0.06470 1.000 1.100 O 0.04950 0.29220 0.08830 1.000 2.000 O 0.94970 0.15270 0.27690 1.000 2.000 O 0.15860 0.12010 0.97400 1.000 2.100 O 0.78470 0.19260 0.92450 1.000 2.100 O 0.57650 0.12210 0.40430 1.000 1.700 O 0.23710 0.07100 0.57600 1.000 1.500 O 0.62410 0.02460 0.77830 1.000 1.500 O 0.58520 0.44190 0.28180 1.000 3.100 O 0.79290 0.45570 0.91830 1.000 2.600 O 0.40850 0.33580 0.88650 1.000 2.400 O 0.36430 0.30420 0.44790 1.000 2.200 Cl 0.00000 0.50000 0.50000 1.000 2.400 H 0.71300 0.12800 0.36200 1.000 2.000 H 0.49200 0.17500 0.40600 1.000 2.000 H 0.14500 0.09500 0.49000 1.000 2.000 H 0.20400 0.09000 0.71500 1.000 2.000 H 0.67500 0.07900 0.79900 1.000 2.000 H 0.30200 0.03000 0.14300 1.000 2.000 H 0.50400 0.38600 0.35700 1.000 2.000 H 0.70100 0.45700 0.37000 1.000 2.000 H 0.15900 0.53100 0.19200 1.000 2.000 H 0.91100 0.40700 0.99600 1.000 2.000 H 0.29900 0.31600 0.96500 1.000 2.000 H 0.49200 0.28600 0.91900 1.000 2.000 H 0.36000 0.32000 0.60000 1.000 2.000 H 0.25700 0.30600 0.39200 1.000 2.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 11 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 2.926336919 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.79 34.66 13.0248 0 1 0 13.60 13.97 6.5124 0 2 0 14.13 30.46 6.2658 0 0 1 15.84 39.46 5.5940 0 1 1 16.56 2.86 5.3530 -1 1 0 18.44 26.45 4.8109 1 2 0 19.33 34.38 4.5925 -1 0 1 19.42 21.50 4.5707 0 -2 1 19.77 100.00 4.4905 -1 -1 1 19.90 42.65 4.4618 0 2 1 20.46 30.17 4.3416 0 3 0 20.89 30.74 4.2530 1 0 1 20.97 33.92 4.2368 -1 2 0 21.22 2.50 4.1876 -1 1 1 21.52 17.65 4.1294 1 1 1 22.41 9.82 3.9666 -1 -2 1 22.44 33.69 3.9617 1 -1 1 23.46 40.94 3.7917 1 3 0 24.18 34.18 3.6812 1 2 1 24.66 17.08 3.6096 0 -3 1 24.94 22.60 3.5708 -1 2 1 25.24 6.94 3.5290 0 3 1 25.81 6.30 3.4517 1 -2 1 26.49 43.35 3.3651 -1 3 0 27.39 1.58 3.2562 0 4 0 28.49 35.85 3.1329 0 0 2 28.72 17.77 3.1081 2 0 0 29.16 4.36 3.0629 0 -1 2 29.31 35.79 3.0473 1 4 0 29.48 1.04 3.0295 0 1 2 29.85 5.39 2.9932 -1 3 1 30.25 6.74 2.9541 2 2 0 30.40 3.39 2.9404 -2 1 0 30.44 3.23 2.9369 1 -3 1 30.64 6.35 2.9183 0 -4 1 30.96 15.85 2.8881 -1 0 2 31.17 4.44 2.8692 -1 -1 2 31.26 4.38 2.8612 0 4 1 32.00 1.72 2.7970 0 2 2 32.29 4.12 2.7725 -1 1 2 32.62 16.11 2.7452 -1 4 0 32.76 18.66 2.7333 -2 1 1 32.89 1.29 2.7231 -1 -2 2 33.26 14.86 2.6937 2 3 0 33.46 14.55 2.6778 1 4 1 33.48 29.23 2.6766 1 1 2 33.48 2.34 2.6765 -2 2 0 33.96 6.08 2.6401 1 -1 2 34.43 2.87 2.6050 0 5 0 34.55 18.56 2.5958 2 -1 1 34.64 10.38 2.5896 2 2 1 34.91 9.56 2.5701 0 -3 2 34.99 3.66 2.5642 -1 2 2 35.18 2.65 2.5512 -2 -3 1 35.38 2.01 2.5373 1 2 2 35.64 1.99 2.5188 1 5 0 35.73 14.26 2.5128 -2 2 1 35.89 1.71 2.5021 1 -4 1 35.92 16.13 2.4999 -1 -3 2 37.40 1.06 2.4047 2 3 1 37.72 6.10 2.3851 0 5 1 37.76 8.56 2.3823 -1 -5 1 38.82 1.09 2.3195 -1 3 2 39.06 10.06 2.3060 -2 -4 1 39.23 2.48 2.2963 -2 0 2 39.27 11.18 2.2943 1 5 1 39.43 2.10 2.2853 0 -4 2 39.77 1.35 2.2663 -2 3 1 40.16 2.88 2.2453 -2 -2 2 40.65 7.84 2.2196 -2 1 2 41.60 9.67 2.1708 0 6 0 41.72 2.96 2.1649 -1 5 1 41.92 1.11 2.1550 1 -5 1 42.62 2.50 2.1215 1 4 2 42.68 1.85 2.1184 -2 4 0 43.54 2.10 2.0787 -1 4 2 43.60 1.26 2.0757 2 -1 2 44.12 3.15 2.0527 -1 -6 1 44.16 2.37 2.0510 1 -4 2 44.50 4.12 2.0360 0 6 1 44.62 5.60 2.0307 -3 -1 1 44.65 1.88 2.0295 -2 4 1 44.80 2.07 2.0232 -1 -1 3 45.02 1.89 2.0139 -3 0 1 45.81 4.95 1.9809 2 -2 2 45.84 3.08 1.9797 0 5 2 45.95 1.11 1.9750 0 2 3 46.02 8.06 1.9722 -1 -2 3 46.09 2.32 1.9694 3 3 0 46.52 5.28 1.9521 -3 1 1 46.76 2.60 1.9425 -2 3 2 47.20 1.72 1.9255 -3 -3 1 47.36 7.01 1.9193 1 1 3 47.61 10.08 1.9098 1 -1 3 47.71 8.21 1.9061 -3 2 0 47.80 3.04 1.9028 3 2 1 47.87 9.49 1.9001 0 -3 3 47.99 7.47 1.8959 2 6 0 48.33 1.04 1.8834 -1 6 1 48.34 1.03 1.8827 -2 5 0 48.59 7.04 1.8736 3 -1 1 48.95 1.04 1.8608 -1 5 2 49.00 2.94 1.8589 2 -3 2 49.52 4.94 1.8406 2 4 2 50.57 4.85 1.8048 0 -6 2 50.57 1.31 1.8048 -2 -1 3 50.86 11.03 1.7954 -1 -7 1 50.93 1.96 1.7930 -1 3 3 51.16 7.09 1.7854 -2 4 2 51.20 1.42 1.7843 -3 3 0 51.36 4.74 1.7791 1 3 3 52.26 2.28 1.7504 1 7 1 52.53 6.52 1.7420 -3 3 1 52.63 2.01 1.7391 0 4 3 53.14 1.60 1.7236 -1 7 0 53.69 1.07 1.7071 2 5 2 53.77 1.62 1.7047 -3 -5 1 54.15 1.41 1.6937 2 7 0 54.17 1.87 1.6933 -2 2 3 54.54 1.95 1.6826 -2 6 0 54.76 2.49 1.6763 -3 2 2 54.78 4.06 1.6758 3 1 2 54.88 4.23 1.6730 -2 -6 2 54.92 3.60 1.6718 2 1 3 55.57 1.29 1.6539 3 2 2 55.62 1.90 1.6525 -1 -5 3 55.65 1.38 1.6515 1 -4 3 56.01 1.18 1.6418 2 2 3 56.04 1.12 1.6410 -2 -4 3 56.23 3.46 1.6360 3 5 1 56.81 1.30 1.6206 -3 4 1 58.96 1.75 1.5666 0 8 1 59.34 1.74 1.5574 1 8 1 59.48 1.06 1.5541 4 0 0 59.94 1.00 1.5431 3 4 2 60.06 3.14 1.5404 -3 -1 3 60.45 2.38 1.5314 0 -2 4 60.70 1.44 1.5257 4 3 0 61.79 2.69 1.5014 -2 -8 1 61.80 2.05 1.5011 -3 5 1 62.61 1.90 1.4837 -1 -3 4 62.61 1.07 1.4837 1 1 4 62.62 1.01 1.4835 -1 8 1 62.88 1.36 1.4779 -2 7 1 63.16 1.55 1.4721 3 -5 1 63.25 1.27 1.4701 -1 -8 2 63.72 1.66 1.4605 2 8 1 63.90 1.15 1.4568 1 2 4 64.08 1.51 1.4532 -4 2 1 64.53 1.13 1.4440 -2 0 4 65.01 1.69 1.4346 -2 -2 4 65.62 1.54 1.4227 -2 1 4 65.91 2.62 1.4173 -1 -7 3 66.26 1.12 1.4105 4 -2 1 66.41 1.04 1.4077 -4 3 0 66.89 1.31 1.3988 3 -1 3 67.84 1.24 1.3814 -4 -4 2 68.32 2.34 1.3729 -2 7 2 68.39 1.51 1.3717 -1 9 0 69.31 1.38 1.3558 4 -3 1 69.49 1.18 1.3527 1 -4 4 69.55 1.60 1.3516 4 0 2 69.83 1.08 1.3469 4 6 0 72.61 2.36 1.3020 3 7 2 73.73 1.07 1.2851 0 -6 4 73.92 2.88 1.2821 -2 4 4 74.10 1.04 1.2795 -3 1 4 75.98 1.34 1.2524 -3 -7 3 78.26 1.13 1.2216 3 8 2 79.15 1.35 1.2101 3 -5 3 80.55 2.26 1.1925 0 10 2 81.32 1.13 1.1832 -1 3 5 84.79 1.00 1.1434 -1 9 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.