Carnallite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070291 Schlemper E O, Sen Gupta P K, Zoltai T American Mineralogist 70 (1985) 1309-1313 Refinement of the structure of carnallite, Mg(H2O)6KCl3 CELL PARAMETERS: 16.1660 22.5460 9.5770 90.000 90.000 90.000 SPACE GROUP: Pnna ATOM X Y Z OCCUPANCY ISO(B) K 0.25000 0.00000 0.24860 1.000 3.460 K 0.08860 0.15668 0.74995 1.000 3.290 Mg 0.25657 0.25000 0.25000 1.000 1.870 Mg 0.42094 0.08981 0.74770 1.000 1.890 Cl 0.23939 0.25000 0.75000 1.000 2.820 Cl 0.16583 0.07525 0.98526 1.000 2.860 Cl 0.16928 0.08113 0.48834 1.000 2.890 Cl 0.41462 0.08176 0.25235 1.000 3.040 Cl 0.01987 0.24957 0.97686 1.000 2.940 O 0.13080 0.25000 0.25000 1.000 3.540 O 0.38340 0.25000 0.25000 1.000 3.150 O 0.25540 0.20704 0.43840 1.000 3.130 O 0.26730 0.16936 0.15060 1.000 3.570 O 0.44660 0.01041 0.65000 1.000 3.390 O 0.29670 0.07117 0.73490 1.000 3.410 O 0.42590 0.04662 0.93540 1.000 3.260 O 0.39560 0.16912 0.84440 1.000 3.620 O 0.54480 0.10769 0.76310 1.000 3.320 O 0.41790 0.13155 0.55800 1.000 3.480 H 0.60400 0.25000 0.67900 1.000 4.100 H 0.41200 0.25100 0.31300 1.000 4.600 H 0.73700 0.17300 0.54300 1.000 4.300 H 0.25000 0.22200 0.50500 1.000 4.300 H 0.73400 0.34800 0.58700 1.000 4.400 H 0.30300 0.34500 0.33500 1.000 3.900 H 0.51400 0.00900 0.32600 1.000 5.100 H 0.41700 0.99400 0.60600 1.000 3.200 H 0.76800 0.07200 0.34500 1.000 5.500 H 0.26400 0.43400 0.68200 1.000 9.000 H 0.39900 0.49000 0.56800 1.000 7.200 H 0.42200 0.44200 0.50000 1.000 2.900 H 0.35900 0.31700 0.67300 1.000 3.500 H 0.42900 0.31100 0.62300 1.000 4.300 H 0.56500 0.40100 0.67900 1.000 2.900 H 0.57300 0.10400 0.69500 1.000 5.300 H 0.43800 0.16000 0.56100 1.000 4.700 H 0.41100 0.11500 0.47500 1.000 8.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 20 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 2.633082676 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.43 3.69 7.7390 1 1 1 14.98 1.29 5.9123 0 3 1 15.96 15.65 5.5526 1 3 1 16.10 3.37 5.5039 2 3 0 18.53 27.57 4.7885 0 0 2 18.90 37.20 4.6963 3 0 1 19.08 21.67 4.6521 1 4 1 19.20 8.33 4.6234 2 4 0 21.93 7.76 4.0527 2 1 2 22.35 2.32 3.9781 4 1 0 22.48 1.53 3.9556 1 5 1 22.98 29.95 3.8695 2 2 2 23.38 16.69 3.8044 4 2 0 23.68 41.71 3.7577 0 6 0 24.39 1.22 3.6494 0 4 2 24.64 61.10 3.6126 2 3 2 25.02 57.04 3.5595 4 3 0 26.12 1.09 3.4116 3 2 2 26.80 98.59 3.3261 2 4 2 27.15 45.40 3.2844 4 4 0 27.42 1.15 3.2526 3 5 1 27.60 2.34 3.2316 3 3 2 27.79 2.64 3.2103 2 6 1 28.73 1.17 3.1068 4 4 1 28.78 2.93 3.1021 1 1 3 29.18 6.77 3.0599 4 1 2 29.37 59.68 3.0415 2 5 2 29.56 1.41 3.0216 3 4 2 29.60 7.91 3.0176 1 2 3 29.68 16.35 3.0096 4 5 0 29.78 1.12 2.9998 1 7 1 29.86 1.05 2.9921 2 7 0 30.00 28.77 2.9787 4 2 2 30.23 3.22 2.9561 0 6 2 30.23 1.20 2.9561 5 2 1 30.36 1.88 2.9437 2 1 3 30.42 14.18 2.9382 0 3 3 30.47 100.00 2.9341 3 6 1 30.93 2.84 2.8909 1 3 3 31.15 2.73 2.8712 4 5 1 31.31 29.89 2.8567 4 3 2 31.32 7.85 2.8559 2 7 1 31.54 7.10 2.8367 5 3 1 32.60 6.58 2.7465 3 0 3 32.71 5.00 2.7376 1 4 3 32.85 1.49 2.7264 3 1 3 33.25 18.92 2.6943 6 0 0 33.61 3.12 2.6666 1 8 1 33.68 4.48 2.6611 2 8 0 33.68 2.90 2.6609 5 1 2 33.89 4.49 2.6449 4 6 1 34.00 3.90 2.6368 1 7 2 34.13 3.36 2.6270 2 4 3 34.40 1.62 2.6069 5 2 2 34.78 1.06 2.5797 3 3 3 34.88 3.81 2.5723 1 5 3 35.22 2.61 2.5481 4 5 2 35.37 9.95 2.5374 2 7 2 35.39 1.63 2.5363 6 3 0 36.22 2.71 2.4798 2 5 3 36.90 1.74 2.4360 4 7 1 37.01 3.47 2.4288 0 8 2 37.10 5.32 2.4236 0 9 1 37.57 37.60 2.3942 0 0 4 38.21 2.62 2.3555 1 1 4 38.33 49.45 2.3481 6 0 2 38.71 20.28 2.3261 2 8 2 38.85 1.26 2.3178 1 2 4 38.96 7.72 2.3117 4 8 0 39.46 5.00 2.2838 2 1 4 39.89 8.32 2.2602 5 1 3 40.08 3.80 2.2495 2 2 4 40.16 6.92 2.2454 1 7 3 40.37 1.25 2.2340 7 1 1 40.46 2.77 2.2292 4 7 2 40.51 6.15 2.2269 5 2 3 40.69 12.08 2.2174 3 6 3 40.99 1.33 2.2018 7 2 1 41.23 6.21 2.1896 6 6 0 41.53 2.40 2.1747 1 10 1 41.53 2.46 2.1745 5 3 3 42.00 2.23 2.1511 7 3 1 42.22 27.94 2.1405 2 9 2 42.45 6.48 2.1292 4 9 0 42.52 6.15 2.1261 2 4 4 43.06 4.68 2.1008 3 3 4 43.18 3.25 2.0949 1 8 3 43.29 1.51 2.0899 3 7 3 43.38 7.74 2.0857 7 4 1 43.81 2.07 2.0666 6 7 0 43.96 1.15 2.0599 5 7 2 44.13 4.76 2.0524 3 9 2 44.28 1.16 2.0458 2 5 4 44.72 2.31 2.0264 4 2 4 44.89 24.61 2.0192 0 6 4 45.04 6.01 2.0127 8 1 0 45.26 1.03 2.0036 1 6 4 45.55 16.79 1.9913 6 6 2 45.61 9.25 1.9890 8 2 0 45.61 5.13 1.9890 1 11 1 45.66 1.33 1.9868 2 11 0 45.67 9.04 1.9866 4 3 4 45.69 1.61 1.9858 6 3 3 45.88 9.30 1.9778 2 10 2 46.54 5.63 1.9514 8 3 0 46.96 9.75 1.9348 4 4 4 47.66 1.71 1.9081 1 7 4 47.82 7.10 1.9022 8 4 0 48.00 1.64 1.8954 1 1 5 48.45 14.71 1.8788 0 12 0 48.59 4.17 1.8737 4 5 4 48.71 1.09 1.8694 2 7 4 48.84 1.99 1.8647 7 1 3 49.10 2.15 1.8554 8 1 2 49.37 1.92 1.8459 7 2 3 49.42 5.09 1.8440 8 5 0 49.43 1.48 1.8440 1 3 5 49.68 2.74 1.8351 2 11 2 50.25 1.79 1.8158 5 10 1 50.65 2.15 1.8022 1 4 5 51.65 1.27 1.7697 5 5 4 51.71 1.82 1.7678 8 4 2 51.78 3.02 1.7654 9 0 1 51.95 1.20 1.7601 9 1 1 52.31 3.65 1.7490 0 12 2 52.75 1.63 1.7354 4 7 4 53.53 2.20 1.7117 8 7 0 53.81 1.04 1.7035 5 11 1 55.23 4.45 1.6630 4 8 4 56.00 2.03 1.6422 8 8 0 56.43 1.46 1.6306 5 2 5 57.67 1.13 1.5984 2 13 2 57.69 1.10 1.5979 9 6 1 57.96 6.54 1.5911 4 9 4 58.70 1.98 1.5728 8 9 0 59.61 1.17 1.5510 2 2 6 59.75 1.28 1.5478 5 5 5 60.38 3.78 1.5330 2 3 6 60.51 1.34 1.5300 8 2 4 60.56 1.05 1.5289 2 11 4 60.87 1.48 1.5218 5 11 3 61.28 2.95 1.5126 8 3 4 61.30 1.01 1.5122 4 13 2 61.36 1.07 1.5108 6 8 4 61.45 6.00 1.5088 2 4 6 61.82 4.62 1.5008 10 3 2 61.86 1.84 1.4999 2 14 2 61.89 1.33 1.4991 7 9 3 62.12 1.20 1.4943 8 9 2 62.34 5.90 1.4894 8 4 4 62.82 3.67 1.4793 2 5 6 62.88 6.56 1.4781 0 12 4 62.88 2.20 1.4781 10 4 2 63.40 1.03 1.4671 5 7 5 63.40 17.89 1.4670 6 12 2 63.70 5.06 1.4610 8 5 4 64.05 1.02 1.4538 1 10 5 65.43 1.08 1.4263 7 4 5 66.18 1.55 1.4120 2 15 2 66.38 1.32 1.4083 2 7 6 67.14 1.43 1.3942 1 11 5 67.23 2.73 1.3925 8 7 4 68.03 1.12 1.3781 8 11 2 68.30 5.25 1.3733 6 0 6 68.55 1.95 1.3688 2 8 6 69.40 2.98 1.3543 8 8 4 69.81 1.98 1.3472 12 0 0 69.90 2.69 1.3458 10 8 2 70.65 3.10 1.3333 2 16 2 70.82 1.23 1.3304 5 10 5 70.98 2.10 1.3278 2 9 6 71.81 1.61 1.3146 8 9 4 72.31 4.07 1.3068 10 9 2 73.41 2.57 1.2898 6 6 6 75.27 1.56 1.2624 2 17 2 80.18 1.19 1.1971 0 0 8 82.09 1.49 1.1741 12 0 4 86.70 1.34 1.1231 10 3 6 88.11 1.98 1.1087 6 12 6 88.46 1.09 1.1052 6 18 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.