Alumoklyuchevskite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070041 Krivovichev S V, Filatov S K, Cherepansky P N Geology of Ore Deposits 51 (2009) 656-662 The crystal structure of alumoklyuchevskite, K3Cu3AlO2(SO4)4 Locality: Great Tolbachik Fissure Eruption, Kamchatka Peninsula, Russia, 1975-1976 _database_code_amcsd 0017777 CELL PARAMETERS: 18.6800 4.9400 18.4100 90.000 101.790 90.000 SPACE GROUP: I2 ATOM X Y Z OCCUPANCY ISO(B) K 0.50000 0.48300 0.50000 1.000 2.448 K 0.00000 0.46400 0.50000 1.000 1.974 K 0.37000 0.51900 0.74650 1.000 1.579 K 0.42940 0.03700 0.27760 1.000 2.685 Cu 0.18660 0.00180 0.53270 1.000 1.666 Cu 0.26000 -0.01370 0.40980 1.000 1.098 Cu 0.16930 0.48500 0.41670 1.000 1.019 Al 0.30250 0.51400 0.52820 0.640 1.579 Fe 0.30250 0.51400 0.52820 0.360 1.579 S 0.18350 0.50300 0.62590 1.000 2.290 S 0.33090 0.48700 0.36490 1.000 1.105 S 0.07280 -0.01500 0.36920 1.000 1.026 S 0.40590 0.02400 0.60220 1.000 1.500 O 0.18380 0.46000 0.70510 1.000 3.158 O 0.13380 0.35600 0.57180 1.000 3.158 O 0.16070 0.78600 0.60870 1.000 1.342 O 0.26030 0.48000 0.61700 1.000 1.342 O 0.35630 0.56000 0.44280 1.000 0.395 O 0.38940 0.43400 0.32480 1.000 3.158 O 0.31240 0.77700 0.35690 1.000 2.606 O 0.26500 0.32900 0.34170 1.000 2.685 O 0.00670 -0.04800 0.31600 1.000 3.869 O 0.09010 0.70000 0.35940 1.000 2.685 O 0.06500 0.02400 0.44530 1.000 2.448 O 0.13110 0.15600 0.35510 1.000 2.842 O 0.47340 0.02800 0.57630 1.000 1.421 O 0.41470 -0.00500 0.68230 1.000 1.816 O 0.38450 0.31000 0.58310 1.000 2.211 O 0.34760 0.85560 0.56510 1.000 1.974 O 0.23200 0.73200 0.48000 1.000 3.158 O 0.23300 0.23100 0.47600 1.000 3.158 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 4 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 16.55223798 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.14 / 6.15 1.38 / 0.69 14.3894 -1 0 1 7.55 / 7.57 21.85 / 10.92 11.6963 1 0 1 9.67 / 9.69 100.00 / 50.00 9.1430 2 0 0 9.81 / 9.83 91.90 / 45.95 9.0108 0 0 2 12.29 / 12.32 51.77 / 25.89 7.1947 -2 0 2 14.35 / 14.38 5.51 / 2.76 6.1692 -3 0 1 14.54 / 14.57 4.51 / 2.26 6.0879 -1 0 3 15.14 / 15.18 8.38 / 4.19 5.8482 2 0 2 16.26 / 16.30 4.12 / 2.06 5.4461 3 0 1 16.43 / 16.47 6.29 / 3.15 5.3899 1 0 3 19.40 / 19.45 2.08 / 1.04 4.5715 4 0 0 19.69 / 19.74 7.01 / 3.50 4.5054 0 0 4 19.89 / 19.94 2.28 / 1.14 4.4612 -4 0 2 21.47 / 21.53 2.70 / 1.35 4.1345 2 1 1 22.79 / 22.85 6.24 / 3.12 3.8988 3 0 3 23.16 / 23.21 3.23 / 1.61 3.8378 3 1 0 23.53 / 23.59 32.07 / 16.03 3.7773 4 0 2 23.71 / 23.77 9.89 / 4.94 3.7490 2 0 4 23.99 / 24.05 2.60 / 1.30 3.7070 -3 1 2 24.06 / 24.12 35.52 / 17.76 3.6958 -2 1 3 24.15 / 24.21 1.99 / 1.00 3.6819 -1 0 5 24.73 / 24.79 1.78 / 0.89 3.5974 -4 0 4 25.81 / 25.87 8.98 / 4.49 3.4494 5 0 1 26.00 / 26.07 2.72 / 1.36 3.4241 -3 0 5 26.14 / 26.20 5.52 / 2.76 3.4067 1 0 5 26.36 / 26.43 7.55 / 3.77 3.3777 3 1 2 26.43 / 26.50 6.25 / 3.13 3.3692 2 1 3 26.46 / 26.53 4.63 / 2.31 3.3658 -1 1 4 27.74 / 27.81 3.11 / 1.56 3.2130 4 1 1 28.43 / 28.51 27.92 / 13.96 3.1364 -4 1 3 28.52 / 28.59 2.95 / 1.47 3.1269 -3 1 4 28.92 / 29.00 6.58 / 3.29 3.0846 -6 0 2 29.28 / 29.35 1.04 / 0.52 3.0477 6 0 0 29.32 / 29.39 2.88 / 1.44 3.0439 -2 0 6 29.72 / 29.79 2.35 / 1.17 3.0036 0 0 6 30.37 / 30.45 5.15 / 2.57 2.9404 -5 1 2 30.62 / 30.70 10.85 / 5.42 2.9171 -2 1 5 32.11 / 32.20 8.91 / 4.45 2.7849 -4 0 6 32.43 / 32.51 7.00 / 3.50 2.7585 4 1 3 32.51 / 32.59 14.45 / 7.23 2.7520 3 1 4 33.56 / 33.64 16.83 / 8.41 2.6682 5 1 2 33.63 / 33.71 17.20 / 8.60 2.6631 -4 1 5 33.79 / 33.87 16.27 / 8.14 2.6508 2 1 5 34.03 / 34.11 12.02 / 6.01 2.6327 -6 1 1 34.14 / 34.22 2.51 / 1.26 2.6245 -1 0 7 34.40 / 34.49 6.22 / 3.11 2.6049 -1 1 6 35.19 / 35.28 7.76 / 3.88 2.5480 -6 1 3 35.47 / 35.56 5.71 / 2.85 2.5285 -3 1 6 35.79 / 35.89 10.08 / 5.04 2.5066 6 1 1 36.34 / 36.44 30.56 / 15.28 2.4700 0 2 0 37.69 / 37.79 1.31 / 0.65 2.3845 2 2 0 37.73 / 37.83 2.11 / 1.05 2.3821 0 2 2 38.45 / 38.55 2.69 / 1.34 2.3393 5 0 5 38.50 / 38.60 2.31 / 1.15 2.3362 -2 2 2 38.88 / 38.98 1.05 / 0.53 2.3144 6 0 4 39.07 / 39.17 6.90 / 3.45 2.3038 -6 1 5 39.17 / 39.27 2.56 / 1.28 2.2979 -5 1 6 39.22 / 39.32 10.18 / 5.09 2.2953 5 1 4 39.26 / 39.36 1.19 / 0.59 2.2930 -3 2 1 39.44 / 39.54 2.04 / 1.02 2.2831 0 1 7 40.12 / 40.23 2.71 / 1.36 2.2454 1 2 3 40.33 / 40.44 1.19 / 0.60 2.2344 7 0 3 40.52 / 40.62 7.56 / 3.78 2.2246 -7 1 4 40.70 / 40.81 2.35 / 1.17 2.2150 3 0 7 40.82 / 40.93 8.14 / 4.07 2.2087 -4 1 7 42.08 / 42.19 10.42 / 5.21 2.1457 7 1 2 43.39 / 43.50 1.23 / 0.61 2.0837 -8 1 3 43.47 / 43.58 2.70 / 1.35 2.0802 -1 1 8 43.75 / 43.87 3.67 / 1.83 2.0673 4 2 2 43.77 / 43.88 1.36 / 0.68 2.0665 -9 0 1 43.86 / 43.97 3.32 / 1.66 2.0626 2 2 4 43.87 / 43.99 3.53 / 1.76 2.0620 -3 1 8 44.62 / 44.73 2.67 / 1.34 2.0293 -3 0 9 45.06 / 45.18 3.55 / 1.78 2.0104 -6 1 7 45.11 / 45.23 1.26 / 0.63 2.0082 5 2 1 45.92 / 46.04 1.32 / 0.66 1.9746 9 0 1 46.23 / 46.35 3.74 / 1.87 1.9621 -8 1 5 46.59 / 46.71 1.36 / 0.68 1.9479 1 0 9 46.61 / 46.73 1.68 / 0.84 1.9470 5 1 6 47.10 / 47.22 1.66 / 0.83 1.9280 -6 2 2 47.33 / 47.45 3.20 / 1.60 1.9192 7 1 4 47.33 / 47.46 1.07 / 0.53 1.9189 6 2 0 47.36 / 47.48 3.06 / 1.53 1.9180 -2 2 6 47.48 / 47.61 1.64 / 0.82 1.9131 -9 1 2 47.63 / 47.75 1.99 / 1.00 1.9078 0 2 6 48.56 / 48.69 2.14 / 1.07 1.8732 5 2 3 49.11 / 49.24 1.49 / 0.75 1.8535 -6 2 4 49.80 / 49.93 1.35 / 0.68 1.8296 -10 0 4 49.80 / 49.93 1.36 / 0.68 1.8295 6 2 2 50.71 / 50.85 2.64 / 1.32 1.7987 -1 2 7 52.22 / 52.36 1.75 / 0.88 1.7502 1 2 7 52.62 / 52.76 1.80 / 0.90 1.7379 -6 1 9 53.19 / 53.33 1.05 / 0.52 1.7206 -6 2 6 53.33 / 53.48 2.67 / 1.34 1.7163 -1 1 10 54.33 / 54.48 2.13 / 1.07 1.6872 -11 0 1 54.48 / 54.63 1.08 / 0.54 1.6829 -2 2 8 54.64 / 54.79 1.43 / 0.72 1.6783 -10 1 5 54.66 / 54.81 1.13 / 0.56 1.6776 8 2 0 54.90 / 55.05 1.46 / 0.73 1.6709 7 0 7 54.97 / 55.12 1.41 / 0.70 1.6691 8 1 5 55.69 / 55.84 2.74 / 1.37 1.6490 3 2 7 56.29 / 56.44 1.06 / 0.53 1.6329 9 0 5 57.34 / 57.49 1.02 / 0.51 1.6056 -11 1 2 58.16 / 58.31 1.87 / 0.93 1.5850 -9 2 1 58.32 / 58.48 1.63 / 0.82 1.5809 -8 0 10 58.34 / 58.50 2.40 / 1.20 1.5804 -9 2 3 58.64 / 58.80 1.21 / 0.60 1.5731 -10 1 7 58.72 / 58.88 2.47 / 1.23 1.5711 -1 2 9 58.74 / 58.90 1.32 / 0.66 1.5707 4 0 10 58.85 / 59.01 1.01 / 0.50 1.5680 -3 2 9 59.34 / 59.50 2.88 / 1.44 1.5561 3 1 10 60.18 / 60.34 1.47 / 0.73 1.5364 -7 0 11 60.48 / 60.64 4.22 / 2.11 1.5295 1 2 9 60.64 / 60.80 2.55 / 1.27 1.5259 -4 3 3 60.73 / 60.89 1.25 / 0.63 1.5238 12 0 0 62.98 / 63.15 1.80 / 0.90 1.4746 3 3 4 63.19 / 63.37 1.85 / 0.93 1.4702 -10 2 4 63.50 / 63.67 2.20 / 1.10 1.4639 -3 1 12 63.62 / 63.80 2.32 / 1.16 1.4613 5 3 2 63.66 / 63.84 2.02 / 1.01 1.4605 -4 3 5 63.76 / 63.94 2.27 / 1.13 1.4584 2 3 5 63.91 / 64.09 2.09 / 1.05 1.4554 -6 3 1 64.03 / 64.21 1.02 / 0.51 1.4529 3 2 9 64.65 / 64.83 1.26 / 0.63 1.4406 -6 3 3 65.03 / 65.21 1.49 / 0.74 1.4330 6 3 1 65.41 / 65.59 1.34 / 0.67 1.4256 -9 0 11 66.94 / 67.12 1.31 / 0.65 1.3968 -11 2 3 67.13 / 67.32 2.64 / 1.32 1.3932 -11 2 1 67.17 / 67.36 1.55 / 0.77 1.3925 -8 0 12 67.21 / 67.40 1.44 / 0.72 1.3918 -6 3 5 67.31 / 67.50 1.06 / 0.53 1.3899 5 3 4 67.64 / 67.83 1.04 / 0.52 1.3840 7 2 7 69.31 / 69.51 1.15 / 0.57 1.3545 7 3 2 71.07 / 71.27 1.13 / 0.57 1.3254 4 2 10 72.37 / 72.58 1.01 / 0.51 1.3046 -7 2 11 72.53 / 72.74 1.08 / 0.54 1.3022 -12 0 10 77.18 / 77.40 2.06 / 1.03 1.2350 0 4 0 78.43 / 78.66 1.08 / 0.54 1.2184 4 1 13 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.