Klyuchevskite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070659 Gorskaya M G, Filatov S K, Rozhdestvenskaya I V, Vergasova L P Mineralogical Magazine 56 (1992) 411-416 The crystal structure of klyuchevskite, K3Cu3(Fe,Al)O2(SO4)4, a new mineral from Kamchatka volcanic sublimates Locality: Tolbachik Main Fracture Eruption, Kamchatka Peninsula, Russia CELL PARAMETERS: 18.7400 4.9410 18.4500 90.000 101.610 90.000 SPACE GROUP: I2 ATOM X Y Z OCCUPANCY ISO(B) K 0.50000 0.44800 0.50000 1.000 1.470 K 0.00000 0.46400 0.50000 1.000 1.690 K 0.37000 0.50300 0.74600 1.000 1.500 K 0.42900 -0.01900 0.28000 1.000 1.880 Cu 0.18600 0.00000 0.53500 1.000 1.500 Cu 0.25900 0.01500 0.41000 1.000 1.200 Cu 0.17000 0.48500 0.41600 1.000 1.000 Fe 0.30200 0.52800 0.53100 0.820 0.900 Al 0.30200 0.52800 0.53100 0.180 0.900 S 0.18400 0.53500 0.62800 1.000 1.050 S 0.32900 0.48000 0.36600 1.000 1.320 S 0.07400 -0.02200 0.36600 1.000 0.910 S 0.40700 0.02000 0.60400 1.000 1.230 O 0.17300 0.48000 0.70800 1.000 1.500 O 0.13600 0.33400 0.56800 1.000 1.500 O 0.16000 0.80000 0.60800 1.000 1.500 O 0.26100 0.52100 0.62000 1.000 1.500 O 0.35000 0.50700 0.44500 1.000 1.500 O 0.39000 0.44300 0.32900 1.000 1.500 O 0.31800 0.77600 0.35600 1.000 1.500 O 0.27400 0.23300 0.34300 1.000 1.500 O 0.00500 0.03800 0.31500 1.000 1.500 O 0.09000 0.66300 0.36300 1.000 1.500 O 0.06400 0.02700 0.44500 1.000 1.500 O 0.13400 0.17800 0.35800 1.000 1.500 O 0.47800 0.01400 0.57500 1.000 1.500 O 0.41500 0.05200 0.68700 1.000 1.500 O 0.39100 0.33100 0.58600 1.000 1.500 O 0.34900 0.84100 0.55300 1.000 1.500 O 0.23200 0.75500 0.47800 1.000 1.500 O 0.22600 0.25400 0.47700 1.000 1.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 4 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 18.18495297 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.13 1.79 14.4096 -1 0 1 7.52 15.07 11.7504 1 0 1 9.64 100.00 9.1783 2 0 0 9.79 95.44 9.0363 0 0 2 12.28 52.60 7.2048 -2 0 2 14.32 3.69 6.1862 -3 0 1 14.52 4.02 6.0990 -1 0 3 15.08 10.38 5.8752 2 0 2 16.20 3.07 5.4709 3 0 1 16.38 4.96 5.4103 1 0 3 19.34 1.91 4.5891 4 0 0 19.65 5.11 4.5181 0 0 4 19.86 1.32 4.4711 -4 0 2 21.46 3.40 4.1409 2 1 1 21.51 2.80 4.1309 1 1 2 22.70 4.04 3.9168 3 0 3 23.14 3.18 3.8442 3 1 0 23.28 1.07 3.8203 0 1 3 23.44 30.37 3.7950 4 0 2 23.63 9.21 3.7645 2 0 4 23.98 1.64 3.7104 -3 1 2 24.06 20.70 3.6984 -2 1 3 24.12 2.48 3.6900 -1 0 5 24.71 1.99 3.6024 -4 0 4 25.72 6.67 3.4644 5 0 1 25.99 3.66 3.4289 -3 0 5 26.07 7.18 3.4184 1 0 5 26.32 14.13 3.3865 3 1 2 26.39 4.27 3.3774 2 1 3 26.45 3.91 3.3698 -1 1 4 27.69 2.77 3.2215 4 1 1 28.43 30.73 3.1398 -4 1 3 28.52 2.65 3.1296 -3 1 4 28.87 6.03 3.0931 -6 0 2 29.19 1.60 3.0594 6 0 0 29.29 2.36 3.0495 -2 0 6 29.66 1.59 3.0121 0 0 6 30.33 1.22 2.9469 5 1 0 30.35 4.32 2.9454 -5 1 2 30.61 12.10 2.9205 -2 1 5 31.03 1.13 2.8819 -5 0 5 32.10 8.64 2.7887 -4 0 6 32.35 5.37 2.7676 4 1 3 32.43 13.25 2.7606 3 1 4 33.47 17.55 2.6771 5 1 2 33.62 16.73 2.6658 -4 1 5 33.72 13.81 2.6583 2 1 5 33.97 10.52 2.6391 -6 1 1 34.08 2.94 2.6307 -1 0 7 34.37 3.88 2.6094 -1 1 6 35.16 7.36 2.5523 -6 1 3 35.46 4.45 2.5314 -3 1 6 35.71 10.23 2.5147 6 1 1 36.37 28.24 2.4705 0 2 0 37.75 1.83 2.3830 0 2 2 38.30 2.59 2.3501 5 0 5 38.37 1.45 2.3456 -5 0 7 38.52 3.20 2.3369 -2 2 2 38.72 1.48 2.3253 6 0 4 39.05 5.79 2.3067 -6 1 5 39.10 9.88 2.3038 5 1 4 39.16 1.83 2.3004 -5 1 6 39.38 2.19 2.2882 0 1 7 40.12 1.84 2.2473 1 2 3 40.17 1.31 2.2448 7 0 3 40.48 6.40 2.2283 -7 1 4 40.57 2.84 2.2238 3 0 7 40.81 8.50 2.2114 -4 1 7 41.95 10.56 2.1536 7 1 2 43.33 1.05 2.0882 -8 1 3 43.41 1.57 2.0844 -1 1 8 43.65 1.12 2.0738 -9 0 1 43.72 3.24 2.0704 4 2 2 43.83 2.63 2.0654 2 2 4 43.84 1.56 2.0650 -3 1 8 44.57 2.87 2.0330 -3 0 9 45.04 4.29 2.0127 -6 1 7 45.07 1.30 2.0114 5 2 1 45.76 1.34 1.9828 9 0 1 46.19 4.19 1.9653 -8 1 5 46.46 1.34 1.9545 5 1 6 46.47 1.71 1.9541 1 0 9 47.08 1.39 1.9303 -6 2 2 47.17 3.01 1.9269 7 1 4 47.29 1.20 1.9221 6 2 0 47.36 3.46 1.9196 -2 2 6 47.39 2.01 1.9183 -9 1 2 47.61 2.11 1.9102 0 2 6 48.50 2.54 1.8772 5 2 3 49.11 1.26 1.8552 -6 2 4 49.73 1.86 1.8334 6 2 2 50.69 3.08 1.8009 -1 2 7 51.45 1.09 1.7762 -7 0 9 52.17 1.44 1.7532 1 2 7 52.60 1.61 1.7400 -6 1 9 53.25 2.95 1.7201 -1 1 10 54.17 1.46 1.6932 -11 0 1 54.46 1.02 1.6849 -2 2 8 54.57 1.31 1.6817 -10 1 5 54.59 1.26 1.6813 8 2 0 54.68 1.70 1.6786 7 0 7 54.77 1.25 1.6761 8 1 5 55.60 3.32 1.6528 3 2 7 56.05 1.12 1.6406 9 0 5 57.20 1.01 1.6104 -11 1 2 58.07 1.67 1.5884 -9 2 1 58.28 2.52 1.5831 -9 2 3 58.29 1.92 1.5830 -8 0 10 58.59 1.31 1.5756 -10 1 7 58.67 2.56 1.5735 -1 2 9 58.82 1.16 1.5698 -3 2 9 59.18 2.41 1.5613 3 1 10 59.55 1.21 1.5525 3 3 2 59.81 1.19 1.5463 9 2 1 60.14 1.27 1.5385 -7 0 11 60.40 4.85 1.5326 1 2 9 60.53 1.31 1.5297 12 0 0 60.66 2.48 1.5265 -4 3 3 61.89 1.42 1.4992 -2 3 5 62.97 2.43 1.4762 3 3 4 63.13 1.38 1.4727 -10 2 4 63.42 2.32 1.4667 -3 1 12 63.60 2.05 1.4630 5 3 2 63.69 1.70 1.4611 -4 3 5 63.75 2.19 1.4599 2 3 5 63.91 1.84 1.4567 -6 3 1 63.91 1.12 1.4566 3 2 9 64.55 1.00 1.4437 10 0 6 64.66 1.10 1.4416 -6 3 3 65.01 1.35 1.4347 6 3 1 65.37 1.22 1.4275 -9 0 11 66.84 1.28 1.3997 -11 2 3 67.01 2.48 1.3967 -11 2 1 67.13 1.78 1.3944 -8 0 12 67.23 1.50 1.3926 -6 3 5 67.26 1.05 1.3920 5 3 4 67.45 1.21 1.3884 7 2 7 69.25 1.02 1.3567 7 3 2 70.67 1.05 1.3329 -8 2 10 72.47 1.16 1.3042 -12 0 10 72.70 1.07 1.3006 12 2 0 77.23 2.16 1.2352 0 4 0 78.18 1.18 1.2226 4 1 13 82.94 1.02 1.1641 3 3 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.