Simmonsite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080069 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: synthetic CELL PARAMETERS: 5.2800 5.3170 7.4680 90.000 90.150 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Na 0.50100 0.53890 0.25060 1.000 2.100 Li 0.50000 0.00000 0.50000 1.000 1.000 Al 0.50000 0.00000 0.00000 1.000 1.400 F 0.22000 0.19300 0.96200 1.000 1.400 F 0.30720 0.72150 0.95850 1.000 1.500 F 0.42390 0.97960 0.23100 1.000 1.400 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 5.402152349 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 20.50 70.67 4.3314 0 1 1 20.58 34.29 4.3166 -1 0 1 20.63 30.24 4.3060 1 0 1 23.75 11.85 3.7465 1 1 0 23.83 5.72 3.7340 0 0 2 26.60 3.63 3.3512 -1 1 1 26.64 3.55 3.3463 1 1 1 33.71 16.08 2.6585 0 2 0 33.86 22.78 2.6472 -1 1 2 33.93 25.79 2.6423 1 1 2 33.96 9.80 2.6400 2 0 0 37.89 11.96 2.3745 1 2 0 38.06 19.32 2.3646 2 1 0 39.82 1.74 2.2636 -1 2 1 39.85 23.85 2.2621 1 2 1 39.97 2.55 2.2558 -2 1 1 39.99 1.57 2.2545 0 1 3 40.00 29.86 2.2539 -1 0 3 40.02 23.89 2.2527 2 1 1 40.09 12.33 2.2494 1 0 3 41.71 82.48 2.1657 0 2 2 41.86 34.75 2.1583 -2 0 2 41.96 32.41 2.1530 2 0 2 43.62 6.75 2.0752 -1 1 3 43.69 4.77 2.0716 1 1 3 45.23 7.07 2.0047 -1 2 2 45.28 9.09 2.0026 1 2 2 45.35 4.73 1.9998 -2 1 2 45.45 5.16 1.9956 2 1 2 48.60 100.00 1.8733 2 2 0 48.78 53.23 1.8670 0 0 4 50.19 2.16 1.8178 -2 2 1 50.21 5.95 1.8171 0 2 3 50.23 2.72 1.8162 2 2 1 53.28 1.03 1.7192 -1 2 3 53.35 3.43 1.7172 1 2 3 53.38 3.16 1.7164 -2 1 3 53.46 2.04 1.7141 -3 0 1 53.52 5.33 1.7121 3 0 1 54.62 5.12 1.6802 1 3 0 54.87 2.78 1.6731 2 2 2 54.90 2.16 1.6722 -1 1 4 56.10 3.40 1.6395 -1 3 1 56.12 8.64 1.6389 1 3 1 56.40 3.42 1.6314 -3 1 1 60.39 3.41 1.5327 -1 3 2 60.44 7.11 1.5317 1 3 2 60.61 10.49 1.5279 0 2 4 60.66 10.44 1.5265 -3 1 2 60.68 7.62 1.5262 -2 0 4 60.79 17.92 1.5237 3 1 2 60.84 1.81 1.5225 2 0 4 63.38 1.92 1.4675 3 2 0 63.57 1.01 1.4636 2 1 4 64.57 5.70 1.4433 2 3 1 64.77 5.48 1.4394 3 2 1 64.83 6.07 1.4382 -1 0 5 64.84 3.19 1.4379 0 1 5 67.19 2.13 1.3932 -1 3 3 67.43 1.03 1.3889 -3 1 3 68.50 1.38 1.3697 -2 3 2 68.58 1.02 1.3683 2 3 2 70.90 7.40 1.3292 0 4 0 71.24 14.35 1.3236 -2 2 4 71.40 13.18 1.3211 2 2 4 71.47 4.74 1.3200 4 0 0 72.18 1.08 1.3087 0 4 1 73.46 3.32 1.2890 1 4 0 73.99 2.17 1.2811 4 1 0 74.74 1.37 1.2701 1 4 1 74.92 3.82 1.2675 -2 3 3 75.07 5.98 1.2654 -3 2 3 75.19 8.33 1.2636 1 2 5 75.30 2.82 1.2621 4 1 1 75.34 3.23 1.2614 2 1 5 76.27 1.09 1.2484 1 3 4 78.48 1.17 1.2187 -1 4 2 78.94 1.19 1.2127 -4 1 2 79.09 2.22 1.2108 4 1 2 80.98 1.79 1.1872 2 4 0 81.39 1.02 1.1823 4 2 0 81.43 1.58 1.1818 -1 1 6 81.54 2.10 1.1805 1 1 6 82.71 1.26 1.1668 2 2 5 84.65 1.40 1.1450 -1 4 3 85.08 2.63 1.1403 -4 1 3 85.35 2.08 1.1373 3 0 5 87.28 1.48 1.1171 -3 3 3 87.31 1.19 1.1168 -1 3 5 87.40 1.00 1.1158 1 3 5 87.44 1.01 1.1154 3 3 3 87.49 1.65 1.1149 -3 1 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.