Kainite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R070152 Robinson P D, Fang J H, Ohya Y American Mineralogist 57 (1972) 1325-1332 The crystal structure of kainite Locality: Stassfurt, Germany CELL PARAMETERS: 19.7400 16.2370 9.5310 90.000 94.918 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) K 0.19158 0.50000 0.42030 1.000 1.800 K 0.19318 0.00000 0.93980 1.000 1.560 K 0.19487 0.30640 0.84830 1.000 2.000 S 0.09695 0.33080 0.51750 1.000 0.690 S 0.09805 0.16720 0.01360 1.000 0.750 Mg 0.00000 0.50000 0.50000 1.000 0.870 Mg 0.00000 0.00000 0.00000 1.000 1.000 Mg 0.25000 0.25000 0.50000 1.000 1.140 Mg 0.00026 0.24840 0.24810 1.000 1.000 Cl 0.21470 0.00000 0.27300 1.000 2.450 Cl 0.13985 0.00000 0.62310 1.000 2.270 Cl 0.17890 0.38920 0.13570 1.000 2.350 O 0.07100 0.23170 0.91520 1.000 1.300 O 0.07070 0.26940 0.41420 1.000 1.370 O 0.07490 0.31070 0.65690 1.000 1.290 O 0.07340 0.41330 0.47440 1.000 1.520 O 0.07150 0.08590 0.96460 1.000 1.560 O 0.07600 0.18440 0.15520 1.000 1.140 O 0.17210 0.33160 0.52610 1.000 1.250 O 0.17220 0.16680 0.01830 1.000 1.340 Wa 0.03990 0.00000 0.21970 1.000 1.650 Wa 0.01930 0.50000 0.71920 1.000 1.420 Wa 0.21330 0.17270 0.65100 1.000 2.190 Wa 0.02590 0.35880 0.14680 1.000 1.480 Wa 0.02000 0.13540 0.64890 1.000 1.740 Wa 0.19630 0.18490 0.34380 1.000 1.800 Wa 0.14540 0.50000 0.84300 1.000 4.490 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 18 +/- 14 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 5.671384053 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.99 2.04 9.8337 2 0 0 10.90 50.47 8.1185 0 2 0 11.38 55.12 7.7732 -1 1 1 12.00 65.11 7.3748 1 1 1 14.15 6.93 6.2606 2 2 0 16.99 2.05 5.2183 1 3 0 17.39 2.98 5.1005 2 2 1 18.04 1.16 4.9168 4 0 0 18.69 15.64 4.7480 0 0 2 19.22 22.21 4.6178 -1 3 1 19.60 1.39 4.5300 1 3 1 21.29 4.72 4.1737 3 3 0 21.90 3.52 4.0592 0 4 0 22.80 1.40 3.9002 -3 3 1 22.88 1.36 3.8866 -2 2 2 23.75 2.11 3.7464 3 3 1 23.76 7.12 3.7451 4 2 1 23.84 3.98 3.7325 0 4 1 24.93 3.80 3.5719 -4 0 2 25.81 6.71 3.4512 2 4 1 25.84 10.23 3.4482 5 1 1 27.21 29.12 3.2779 4 0 2 27.21 1.45 3.2779 6 0 0 27.28 3.53 3.2694 -4 2 2 27.68 4.33 3.2232 -3 3 2 28.03 3.54 3.1838 -6 0 1 28.51 5.35 3.1303 4 4 0 28.71 2.69 3.1094 -1 1 3 28.94 4.13 3.0854 0 4 2 28.97 100.00 3.0821 -5 3 1 29.25 1.57 3.0532 3 3 2 29.29 33.88 3.0488 -1 5 1 29.39 3.58 3.0395 4 2 2 29.39 10.17 3.0395 6 2 0 29.48 55.55 3.0297 1 1 3 29.86 24.84 2.9919 -2 4 2 30.15 2.40 2.9640 -6 2 1 30.24 30.85 2.9559 5 3 1 30.31 1.06 2.9491 0 2 3 30.72 3.19 2.9100 3 5 0 30.79 6.88 2.9037 -3 1 3 30.85 1.88 2.8981 2 4 2 30.95 1.44 2.8890 -2 2 3 31.61 8.54 2.8302 6 2 1 31.82 10.14 2.8126 -6 0 2 32.76 34.10 2.7341 -1 3 3 32.78 2.47 2.7323 -5 3 2 32.93 7.31 2.7203 3 1 3 32.93 8.73 2.7203 -7 1 1 33.10 27.04 2.7062 0 6 0 33.42 4.23 2.6816 -4 4 2 33.52 6.69 2.6732 -1 5 2 33.73 5.57 2.6576 -6 2 2 33.97 6.71 2.6388 1 5 2 34.37 4.53 2.6092 2 6 0 34.50 1.89 2.5995 7 1 1 34.56 2.47 2.5955 6 0 2 34.62 5.24 2.5911 -3 3 3 35.02 1.44 2.5623 5 3 2 35.27 1.40 2.5444 -5 1 3 35.90 1.02 2.5014 2 6 1 36.34 4.71 2.4722 6 2 2 36.54 1.17 2.4594 -2 4 3 36.55 8.86 2.4584 8 0 0 36.55 2.43 2.4583 3 3 3 36.61 1.03 2.4547 -5 5 1 38.40 4.33 2.3440 5 1 3 38.61 1.05 2.3319 8 0 1 38.66 1.04 2.3289 -8 2 1 38.71 1.76 2.3262 -5 3 3 38.77 1.44 2.3229 -4 6 1 38.96 5.39 2.3119 -6 4 2 39.01 1.41 2.3089 -2 6 2 39.02 1.73 2.3083 7 1 2 39.64 1.32 2.2734 -3 1 4 39.77 1.82 2.2667 -5 5 2 39.82 3.44 2.2638 2 0 4 40.19 1.43 2.2438 -1 7 1 40.24 1.51 2.2413 8 2 1 40.77 2.39 2.2134 -4 0 4 41.29 5.56 2.1867 6 4 2 41.34 4.29 2.1841 -3 5 3 41.48 3.45 2.1770 -7 1 3 41.62 4.28 2.1701 5 3 3 41.67 1.39 2.1674 4 4 3 41.88 3.77 2.1570 -4 6 2 42.14 1.27 2.1444 -3 7 1 42.32 8.34 2.1355 -4 2 4 42.70 3.30 2.1178 3 7 1 42.85 3.29 2.1105 8 0 2 43.02 8.30 2.1027 3 5 3 43.02 2.59 2.1027 -7 5 1 43.36 17.72 2.0869 4 6 2 43.36 1.56 2.0869 6 6 0 43.39 1.12 2.0856 -8 4 1 43.74 1.58 2.0695 4 0 4 44.02 1.60 2.0569 0 6 3 44.20 1.23 2.0493 0 4 4 44.28 2.15 2.0454 7 5 1 44.49 3.24 2.0362 -2 6 3 44.91 1.01 2.0183 -5 5 3 45.00 6.28 2.0147 -9 3 1 45.20 4.54 2.0061 -6 0 4 45.30 1.26 2.0018 7 1 3 45.63 2.17 1.9881 -7 5 2 45.64 1.39 1.9877 2 8 0 45.90 1.52 1.9771 2 4 4 46.01 2.19 1.9726 -5 7 1 46.16 6.35 1.9667 10 0 0 46.57 3.06 1.9503 9 3 1 46.57 1.09 1.9501 -6 6 2 46.64 1.59 1.9476 -6 2 4 46.74 9.28 1.9433 -4 4 4 46.92 1.23 1.9363 -4 6 3 47.51 2.17 1.9138 5 5 3 47.57 1.21 1.9114 10 2 0 48.06 2.09 1.8931 -1 1 5 48.14 1.86 1.8901 7 3 3 48.53 3.94 1.8761 4 8 0 48.56 1.08 1.8747 -10 0 2 48.61 2.55 1.8732 6 6 2 48.90 1.69 1.8627 1 1 5 49.15 4.78 1.8537 1 7 3 49.40 1.65 1.8450 -2 8 2 49.43 6.90 1.8437 4 4 4 49.93 1.04 1.8267 -10 2 2 50.05 1.75 1.8223 2 8 2 50.76 1.89 1.7985 -6 4 4 51.15 1.25 1.7859 -8 0 4 51.50 2.13 1.7744 -11 1 1 51.71 1.27 1.7678 -1 9 1 51.79 1.60 1.7653 -3 3 5 52.46 2.52 1.7442 -8 2 4 53.07 3.95 1.7256 6 8 0 53.12 1.00 1.7241 10 2 2 53.24 1.73 1.7206 11 1 1 53.54 1.37 1.7114 -6 8 1 53.79 1.77 1.7041 3 9 1 54.14 1.82 1.6941 3 3 5 54.54 2.56 1.6826 6 4 4 55.78 1.34 1.6481 9 3 3 55.93 1.61 1.6439 4 6 4 56.12 1.59 1.6390 8 0 4 56.28 1.29 1.6347 -8 4 4 56.62 3.00 1.6257 -5 9 1 56.69 1.64 1.6238 1 5 5 57.35 1.34 1.6065 8 2 4 57.35 1.37 1.6065 12 2 0 57.53 1.49 1.6020 2 10 0 57.93 1.17 1.5919 -12 0 2 57.97 3.20 1.5910 10 6 0 58.30 1.97 1.5827 0 0 6 58.91 2.96 1.5677 -1 9 3 59.02 1.61 1.5652 8 8 0 59.05 3.09 1.5643 -11 5 1 59.51 1.23 1.5534 0 2 6 59.67 3.06 1.5496 -11 3 3 60.03 3.37 1.5411 -10 6 2 60.64 1.29 1.5271 9 5 3 60.86 1.87 1.5221 7 7 3 61.18 4.49 1.5149 2 2 6 62.03 1.45 1.4962 11 1 3 62.04 3.89 1.4959 -4 8 4 62.69 1.24 1.4820 -12 4 2 62.87 1.24 1.4781 -4 10 2 62.88 1.42 1.4780 10 6 2 63.04 2.93 1.4745 0 4 6 63.13 1.87 1.4727 -1 7 5 63.60 1.84 1.4629 8 8 2 63.94 1.91 1.4560 -1 11 1 65.62 1.17 1.4227 13 3 1 66.49 1.01 1.4063 -12 0 4 67.54 1.65 1.3869 11 7 1 67.61 2.86 1.3857 -12 2 4 68.12 1.79 1.3765 6 10 2 68.35 2.34 1.3725 7 5 5 68.66 1.82 1.3670 -2 6 6 68.71 1.85 1.3662 0 6 6 68.71 1.30 1.3662 -8 2 6 69.03 1.41 1.3606 -9 5 5 69.36 1.68 1.3549 8 10 0 69.47 2.64 1.3531 0 12 0 71.00 1.13 1.3276 14 4 0 71.45 1.25 1.3202 -11 3 5 71.56 1.84 1.3185 12 6 2 71.67 1.64 1.3167 14 0 2 71.88 1.79 1.3134 -5 1 7 72.64 2.13 1.3016 3 11 3 74.04 1.11 1.2803 -5 3 7 74.26 1.95 1.2771 -15 3 1 76.30 1.43 1.2481 0 8 6 78.55 1.13 1.2178 5 3 7 81.25 1.20 1.1840 14 6 2 81.96 1.67 1.1755 0 12 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.