Cryolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120027 Ross K C, Mitchell R H, Chakhmouradian A R Journal of Solid State Chemistry 172 (2003) 95-101 The crystal structure of synthetic simmonsite, Na2LiAlF6 Locality: natural _database_code_amcsd 0014033 CELL PARAMETERS: 5.4110 5.5980 7.7730 90.000 90.230 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Na 0.51190 0.94890 0.24880 1.000 2.400 Na 0.00000 0.00000 0.50000 1.000 1.400 Al 0.00000 0.00000 0.00000 1.000 0.900 F 0.10360 0.04420 0.21960 1.000 1.300 F 0.72570 0.17410 0.04250 1.000 1.900 F 0.16930 0.26830 -0.06090 1.000 1.800 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 4.275657507 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 19.54 43.61 4.5426 0 1 1 19.96 11.50 4.4493 -1 0 1 20.03 20.06 4.4326 1 0 1 22.86 50.12 3.8906 1 1 0 22.88 21.21 3.8865 0 0 2 25.57 7.97 3.4831 -1 1 1 25.63 7.30 3.4751 1 1 1 31.97 35.48 2.7990 0 2 0 32.52 76.33 2.7536 -1 1 2 32.61 65.47 2.7456 1 1 2 33.11 21.31 2.7055 2 0 0 36.13 7.30 2.4861 1 2 0 36.90 30.64 2.4359 2 1 0 37.98 9.15 2.3692 -1 2 1 38.02 17.79 2.3666 1 2 1 38.46 35.67 2.3405 -1 0 3 38.59 21.42 2.3332 1 0 3 38.70 13.40 2.3268 -2 1 1 38.78 28.85 2.3221 2 1 1 39.68 35.23 2.2713 0 2 2 40.55 11.38 2.2246 -2 0 2 40.71 9.16 2.2163 2 0 2 41.83 6.55 2.1594 -1 1 3 41.95 23.28 2.1537 1 1 3 43.16 18.65 2.0960 -1 2 2 43.24 9.88 2.0925 1 2 2 43.79 4.35 2.0674 -2 1 2 43.94 3.28 2.0607 2 1 2 46.69 100.00 1.9453 2 2 0 46.75 56.12 1.9432 0 0 4 47.84 7.65 1.9014 0 2 3 48.19 6.40 1.8884 -2 2 1 48.26 3.07 1.8858 2 2 1 50.95 6.90 1.7922 1 2 3 51.39 6.09 1.7779 -2 1 3 51.59 1.07 1.7715 2 1 3 51.83 12.51 1.7641 1 3 0 52.10 4.26 1.7554 3 0 1 52.55 16.11 1.7416 -2 2 2 52.71 10.34 1.7364 1 1 4 53.23 22.94 1.7208 -1 3 1 53.26 6.75 1.7198 1 3 1 54.55 2.66 1.6822 0 3 2 54.81 8.40 1.6750 3 1 1 57.33 18.06 1.6071 -1 3 2 57.39 7.38 1.6055 1 3 2 57.76 24.53 1.5963 0 2 4 58.36 2.29 1.5813 -2 0 4 58.60 20.02 1.5753 2 0 4 58.71 40.80 1.5726 -3 1 2 58.89 21.01 1.5681 3 1 2 61.12 4.39 1.5161 3 2 0 61.21 1.29 1.5142 0 3 3 61.51 5.03 1.5076 -2 3 1 61.95 2.90 1.4979 0 1 5 62.20 4.46 1.4926 1 0 5 62.36 2.82 1.4890 -3 2 1 63.88 4.88 1.4573 1 3 3 65.26 1.40 1.4297 -2 3 2 65.32 2.46 1.4286 3 1 3 65.38 2.95 1.4274 2 3 2 66.85 6.84 1.3995 0 4 0 68.10 13.89 1.3768 -2 2 4 68.33 12.63 1.3728 2 2 4 69.36 4.65 1.3549 1 4 0 69.49 3.49 1.3527 4 0 0 71.47 3.53 1.3200 2 3 3 71.52 6.67 1.3192 -1 2 5 71.67 1.73 1.3167 0 4 2 71.79 1.87 1.3149 4 1 0 71.93 1.87 1.3126 -2 1 5 72.29 2.99 1.3070 -1 3 4 72.31 2.35 1.3066 3 2 3 72.40 1.53 1.3053 1 3 4 72.92 1.50 1.2973 -4 1 1 74.12 2.29 1.2792 -4 0 2 76.37 2.06 1.2470 -4 1 2 76.66 3.41 1.2430 2 4 0 77.53 2.85 1.2312 -3 3 2 77.61 6.15 1.2302 -1 1 6 77.69 3.94 1.2291 3 3 2 77.77 4.56 1.2281 1 1 6 78.54 2.69 1.2180 4 2 0 78.68 2.92 1.2161 -2 2 5 79.74 1.04 1.2026 4 2 1 81.31 1.64 1.1833 2 4 2 82.37 2.44 1.1707 4 1 3 82.82 3.53 1.1656 1 3 5 83.21 1.63 1.1610 4 2 2 83.45 2.38 1.1584 3 3 3 84.18 2.08 1.1501 3 1 5 85.51 2.87 1.1356 0 4 4 86.85 2.48 1.1215 -2 4 3 87.75 1.68 1.1123 -4 0 4 87.78 1.11 1.1119 -1 4 4 88.16 1.65 1.1081 4 0 4 88.60 1.47 1.1038 -4 2 3 89.36 1.22 1.0964 1 5 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.