Amblygonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040062 Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J American Mineralogist 88 (2003) 195-210 The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution: A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS, and REDOR NMR study Sample AF-46: from Karibib, South Africa at T = 295 K Natural Museum of Natural History, Washington D.C. #105914 CELL PARAMETERS: 6.7076 7.7202 6.9946 91.095 117.836 91.530 SPACE GROUP: C-1 ATOM X Y Z OCCUPANCY ISO(B) P 0.98526 0.34060 0.26028 1.000 0.450 Al 0.00000 0.00000 0.00000 1.000 0.458 Al 0.00000 0.00000 0.50000 1.000 0.387 O -0.31648 0.01684 -0.15047 1.000 0.695 O 0.29861 0.06004 0.58277 1.000 0.734 O 0.09968 -0.22222 -0.38606 1.000 0.624 O 0.02593 0.23308 0.09627 1.000 0.758 O 0.03180 0.08571 -0.23449 0.440 0.687 F 0.03180 0.08571 -0.23449 0.540 0.687 H 0.20050 0.13770 0.84360 0.440 1.737 Li 0.04700 -0.32210 0.24800 0.400 1.287 Li 0.06770 -0.32340 0.31400 0.600 1.232 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 7 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 5.672516462 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.33 2.92 6.1813 0 0 1 18.51 9.06 4.7936 -1 1 0 18.96 37.99 4.6801 -1 1 1 19.07 68.86 4.6532 -1 -1 1 19.25 26.20 4.6105 1 1 0 23.06 9.57 3.8563 0 2 0 26.59 2.51 3.3523 -2 0 1 26.81 50.90 3.3256 0 -2 1 27.30 37.23 3.2664 1 -1 1 27.70 44.95 3.2205 0 2 1 27.88 63.91 3.1998 -1 -1 2 28.24 100.00 3.1601 -1 1 2 28.26 28.76 3.1583 1 1 1 28.89 4.39 3.0906 0 0 2 30.16 99.86 2.9633 2 0 0 30.50 8.19 2.9306 -2 0 2 35.00 13.84 2.5635 -2 2 1 35.95 25.31 2.4978 -2 -2 1 36.61 9.24 2.4548 0 -2 2 37.52 1.89 2.3968 -2 2 0 37.57 34.74 2.3940 -1 3 0 37.95 5.91 2.3707 0 2 2 38.47 4.68 2.3400 -2 2 2 38.74 4.38 2.3246 1 3 0 39.07 5.68 2.3052 2 2 0 39.39 9.74 2.2874 2 0 1 39.94 3.40 2.2575 -2 0 3 41.06 7.06 2.1981 -1 1 3 42.57 23.49 2.1238 1 -3 1 43.08 8.12 2.0997 -3 -1 2 44.10 2.31 2.0537 -1 3 2 44.50 5.54 2.0359 1 3 1 45.18 2.13 2.0068 2 -2 1 46.44 26.02 1.9554 -2 -2 3 46.80 7.42 1.9411 -2 2 3 47.02 4.95 1.9326 -3 1 0 47.08 1.20 1.9302 2 2 1 47.13 6.58 1.9281 0 4 0 48.00 18.83 1.8955 3 1 0 50.06 2.83 1.8222 0 4 1 50.99 12.65 1.7909 0 2 3 51.82 1.65 1.7643 1 -3 2 52.43 21.65 1.7451 -2 0 4 54.01 2.40 1.6978 -1 3 3 54.45 1.42 1.6852 -3 3 2 54.77 3.06 1.6762 -4 0 2 54.91 4.58 1.6721 -1 -1 4 55.24 12.42 1.6628 0 -4 2 55.59 1.27 1.6532 -3 -3 2 55.61 1.54 1.6526 -1 1 4 55.80 1.21 1.6474 -3 -3 1 55.85 5.64 1.6462 3 -1 1 56.33 4.31 1.6332 2 -2 2 56.96 2.22 1.6167 3 1 1 57.02 15.17 1.6152 -2 4 2 57.13 1.27 1.6123 -3 -1 4 57.21 6.97 1.6103 0 4 2 57.36 8.46 1.6064 -2 -4 2 57.69 16.22 1.5979 -3 3 0 58.41 9.32 1.5801 -2 2 4 58.44 14.71 1.5792 2 2 2 59.23 1.20 1.5600 -3 3 3 59.85 2.26 1.5453 0 0 4 60.22 9.40 1.5368 3 3 0 60.83 9.28 1.5227 -4 -2 2 61.51 1.07 1.5075 2 -4 1 62.04 1.32 1.4960 -4 2 3 62.71 9.11 1.4817 4 0 0 62.82 1.49 1.4792 -4 -2 3 62.89 3.88 1.4778 -4 -2 1 63.49 11.71 1.4653 -4 0 4 64.11 2.44 1.4525 0 -2 4 64.85 8.23 1.4378 -1 -3 4 64.88 2.71 1.4372 1 -5 1 65.06 3.46 1.4336 0 -4 3 65.31 1.04 1.4287 3 -3 1 65.78 8.42 1.4196 -1 -5 2 66.70 7.45 1.4023 -1 5 2 66.71 3.68 1.4021 -4 2 0 66.74 6.44 1.4015 -1 3 4 67.38 3.37 1.3897 -3 -3 4 67.70 2.14 1.3841 -3 3 4 67.74 5.45 1.3832 3 -1 2 68.35 1.28 1.3725 -4 2 4 69.17 4.09 1.3581 -3 -1 5 70.02 1.84 1.3437 2 -2 3 70.35 1.50 1.3382 1 -1 4 70.73 2.36 1.3320 2 -4 2 71.96 2.94 1.3123 1 -5 2 72.33 2.89 1.3064 2 2 3 72.48 1.86 1.3041 -2 2 5 72.91 3.56 1.2975 -1 -5 3 73.27 3.06 1.2919 -4 0 5 73.70 1.35 1.2854 0 6 0 73.84 4.85 1.2834 -3 5 1 73.95 10.63 1.2817 -4 4 2 74.45 5.10 1.2743 2 4 2 74.85 1.83 1.2686 -1 5 3 75.34 1.35 1.2616 1 5 2 75.73 3.92 1.2559 4 -2 1 76.12 4.93 1.2505 -5 -1 4 76.12 7.91 1.2505 -3 -5 2 76.24 3.07 1.2489 -4 -4 2 76.51 1.61 1.2451 -3 -5 1 78.06 1.41 1.2242 -4 2 5 78.30 3.50 1.2210 -4 -4 1 78.77 4.01 1.2150 1 -3 4 78.83 3.09 1.2142 -3 5 3 79.59 2.42 1.2045 -1 -3 5 81.14 1.53 1.1853 0 4 4 81.98 5.12 1.1753 1 3 4 82.30 1.36 1.1716 -5 -3 3 82.30 2.09 1.1715 3 -1 3 82.37 2.87 1.1707 1 -5 3 82.85 2.43 1.1652 0 2 5 82.87 2.99 1.1649 2 0 4 83.06 1.02 1.1628 -5 3 1 83.10 1.67 1.1623 2 6 0 84.64 5.73 1.1451 -5 3 4 84.76 1.00 1.1437 4 0 2 86.17 1.73 1.1286 2 -2 4 86.65 1.63 1.1235 1 5 3 88.99 1.80 1.1000 2 6 1 89.68 1.45 1.0933 -5 3 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.