Cryolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120026 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: 5.3920 5.5500 7.7390 90.000 90.180 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: 4.315359741 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 19.68 43.81 4.5101 0 1 1 20.04 11.64 4.4306 -1 0 1 20.10 20.36 4.4176 1 0 1 22.98 21.46 3.8695 0 0 2 23.00 50.51 3.8674 1 1 0 25.73 8.03 3.4626 -1 1 1 25.78 7.37 3.4563 1 1 1 32.26 35.45 2.7750 0 2 0 32.70 76.91 2.7385 -1 1 2 32.78 66.10 2.7323 1 1 2 33.23 21.61 2.6960 2 0 0 36.41 7.27 2.4674 1 2 0 37.07 30.87 2.4250 2 1 0 38.27 9.13 2.3518 -1 2 1 38.30 17.73 2.3498 1 2 1 38.64 35.90 2.3299 -1 0 3 38.74 21.62 2.3242 1 0 3 38.89 13.50 2.3159 -2 1 1 38.95 29.07 2.3122 2 1 1 39.98 35.02 2.2551 0 2 2 40.73 11.44 2.2153 -2 0 2 40.86 9.25 2.2088 2 0 2 42.06 6.58 2.1483 -1 1 3 42.15 23.41 2.1438 1 1 3 43.47 18.57 2.0818 -1 2 2 43.53 9.86 2.0791 1 2 2 44.01 4.37 2.0575 -2 1 2 44.13 3.30 2.0522 2 1 2 46.96 56.49 1.9347 0 0 4 46.99 100.00 1.9337 2 2 0 48.16 7.62 1.8894 0 2 3 48.50 6.38 1.8770 -2 2 1 48.55 3.07 1.8750 2 2 1 51.27 6.86 1.7818 1 2 3 51.66 6.09 1.7694 -2 1 3 51.82 1.08 1.7644 2 1 3 52.28 12.40 1.7499 1 3 0 52.29 4.29 1.7495 3 0 1 52.88 16.10 1.7313 -2 2 2 52.97 10.40 1.7287 1 1 4 53.69 22.64 1.7072 -1 3 1 53.72 6.68 1.7064 1 3 1 55.02 2.63 1.6691 0 3 2 55.04 8.44 1.6686 3 1 1 57.81 17.89 1.5950 -1 3 2 57.85 7.34 1.5938 1 3 2 58.12 24.50 1.5871 0 2 4 58.64 2.31 1.5742 -2 0 4 58.84 20.17 1.5695 2 0 4 58.99 40.95 1.5657 -3 1 2 59.14 21.16 1.5623 3 1 2 61.47 4.38 1.5085 3 2 0 61.70 1.26 1.5034 0 3 3 61.99 4.99 1.4971 -2 3 1 62.27 2.91 1.4909 0 1 5 62.48 4.48 1.4865 1 0 5 62.72 2.82 1.4814 -3 2 1 64.36 4.83 1.4474 1 3 3 65.59 2.47 1.4233 3 1 3 65.76 1.38 1.4200 -2 3 2 65.85 2.92 1.4183 2 3 2 67.51 6.72 1.3875 0 4 0 68.53 13.85 1.3692 -2 2 4 68.71 12.63 1.3662 2 2 4 69.77 3.51 1.3480 4 0 0 70.02 4.56 1.3437 1 4 0 71.97 6.64 1.3120 -1 2 5 71.97 3.51 1.3120 2 3 3 72.11 1.87 1.3099 4 1 0 72.33 1.87 1.3064 -2 1 5 72.35 1.72 1.3061 0 4 2 72.69 2.36 1.3007 3 2 3 72.84 2.98 1.2985 -1 3 4 72.93 1.53 1.2971 1 3 4 73.25 1.51 1.2922 -4 1 1 74.46 2.31 1.2742 -4 0 2 76.74 2.06 1.2419 -4 1 2 77.35 3.37 1.2337 2 4 0 78.05 6.16 1.2244 -1 1 6 78.09 2.84 1.2239 -3 3 2 78.17 4.57 1.2227 1 1 6 78.21 3.93 1.2222 3 3 2 78.96 2.69 1.2125 4 2 0 79.18 2.91 1.2097 -2 2 5 80.16 1.04 1.1974 4 2 1 82.01 1.63 1.1749 2 4 2 82.73 2.46 1.1665 4 1 3 83.41 3.51 1.1588 1 3 5 83.65 1.64 1.1561 4 2 2 84.00 2.37 1.1521 3 3 3 84.57 2.09 1.1458 3 1 5 86.27 2.85 1.1275 0 4 4 87.62 2.45 1.1136 -2 4 3 88.21 1.69 1.1076 -4 0 4 88.54 1.66 1.1044 4 0 4 88.58 1.10 1.1041 -1 4 4 89.14 1.47 1.0985 -4 2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.