Topaz Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040121 Northrup P A, Leinenweber K, Parise J B American Mineralogist 79 (1994) 401-404 The location of H in the high-pressure synthetic Al2SiO4(OH)2 topaz analogue Sample fluor-topaz from a Mexican rhyolite CELL PARAMETERS: 4.6479 8.7909 8.3927 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Al 0.90303 0.13090 0.08283 1.000 0.340 Si 0.39723 0.94035 0.25000 1.000 0.290 O 0.70360 0.03210 0.25000 1.000 0.380 O 0.45770 0.75600 0.25000 1.000 0.390 O 0.21020 0.98920 0.09240 1.000 0.370 F 0.59820 0.25250 0.05610 1.000 0.520 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 8 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 7.515776668 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 20.20 3.97 4.3955 0 2 0 21.17 1.95 4.1964 0 0 2 21.63 8.84 4.1089 1 1 0 22.84 4.70 3.8938 0 2 1 24.12 74.85 3.6904 1 1 1 27.94 86.04 3.1936 1 2 0 29.43 39.60 3.0352 0 2 2 29.94 20.63 2.9848 1 2 1 30.45 100.00 2.9359 1 1 2 36.24 23.22 2.4788 1 3 0 37.52 8.23 2.3969 1 0 3 37.84 17.28 2.3773 1 3 1 38.13 49.08 2.3601 0 2 3 38.95 7.99 2.3125 1 1 3 40.13 3.41 2.2468 2 1 0 41.07 9.65 2.1977 0 4 0 41.61 13.26 2.1703 2 1 1 42.52 4.53 2.1260 0 4 1 42.98 55.10 2.1043 1 2 3 43.11 1.38 2.0982 0 0 4 44.08 29.22 2.0545 2 2 0 45.66 7.29 1.9868 1 4 0 45.81 2.12 1.9807 2 1 2 46.65 1.54 1.9469 0 4 2 47.00 4.57 1.9334 1 4 1 48.73 24.60 1.8686 1 1 4 49.10 26.58 1.8553 1 3 3 50.10 11.69 1.8208 2 3 0 50.85 6.42 1.7957 1 4 2 51.35 5.51 1.7794 2 3 1 54.97 32.94 1.6704 2 3 2 55.49 8.28 1.6559 2 2 3 56.84 13.76 1.6199 1 4 3 57.74 2.40 1.5968 2 4 0 58.46 1.45 1.5787 1 0 5 60.36 10.63 1.5335 2 1 4 60.69 20.12 1.5261 2 3 3 61.06 4.24 1.5176 0 4 4 62.20 1.11 1.4924 2 4 2 62.51 2.85 1.4858 1 2 5 63.69 10.44 1.4612 3 2 0 64.57 5.12 1.4433 0 6 1 64.60 2.65 1.4427 1 4 4 64.76 1.94 1.4395 3 2 1 65.04 4.46 1.4339 3 1 2 65.88 38.17 1.4177 1 5 3 66.71 24.35 1.4021 2 5 0 66.89 23.71 1.3988 0 0 6 67.38 8.63 1.3899 1 3 5 67.55 1.29 1.3868 2 4 3 67.76 3.85 1.3830 2 5 1 68.19 4.98 1.3752 2 3 4 69.33 37.54 1.3553 3 0 3 69.54 1.21 1.3518 3 3 1 69.96 4.49 1.3447 2 1 5 70.67 1.01 1.3329 0 2 6 71.11 5.13 1.3258 1 6 2 72.88 4.25 1.2979 0 6 3 73.98 7.91 1.2813 1 2 6 74.70 2.45 1.2707 2 4 4 75.91 2.07 1.2535 2 5 3 76.01 1.46 1.2521 3 4 1 76.15 6.30 1.2501 1 6 3 76.93 2.59 1.2394 2 6 0 77.32 3.15 1.2340 3 1 4 77.92 1.37 1.2261 2 6 1 78.52 4.48 1.2182 1 3 6 78.97 5.21 1.2124 1 7 0 78.98 1.59 1.2123 3 4 2 79.85 3.20 1.2013 0 6 4 82.80 1.33 1.1658 2 5 4 83.03 2.46 1.1630 1 6 4 83.13 2.38 1.1620 4 0 0 83.63 3.14 1.1562 2 2 6 84.10 5.08 1.1510 1 1 7 84.76 1.50 1.1438 1 4 6 84.99 4.77 1.1413 4 1 1 88.05 1.08 1.1093 2 3 6 88.60 2.06 1.1038 0 6 5 88.77 3.42 1.1021 3 2 5 89.10 2.92 1.0989 0 8 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.