Jorgensenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the single crystal data of R100009 Hawthorne F C, Burns P C The Canadian Mineralogist 35 (1997) 1509-1513 The crystal structure of jorgensenite AMCSD#0005493 CELL PARAMETERS: 16.1120 11.0290 7.2931 90.000 101.700 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Sr 0.00000 0.00000 0.00000 1.000 2.739 Sr 0.26150 0.00000 0.12910 0.400 2.620 Ba 0.26150 0.00000 0.12910 0.600 2.620 Sr 0.35130 0.19470 0.69520 1.000 2.665 Al 0.16310 0.00000 0.54080 1.000 2.245 Al 0.10800 0.24300 0.79730 1.000 2.251 Na 0.00000 0.50000 0.00000 1.000 2.670 Na 0.00000 0.50000 0.50000 1.000 2.372 OH 0.42250 0.00000 0.71580 1.000 1.885 F 0.24290 0.00000 0.75330 1.000 3.079 F 0.09510 0.00000 0.31360 1.000 3.132 F 0.11510 0.36600 0.96700 1.000 2.828 F 0.22650 0.11630 0.45120 1.000 2.728 F 0.22020 0.25350 0.81040 1.000 2.748 F 0.00250 0.22820 0.21010 1.000 3.176 F 0.09460 0.35560 0.61350 1.000 3.517 F 0.09980 0.11820 0.62250 1.000 3.935 F 0.12600 0.13520 0.99100 1.000 2.832 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 10 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 10.72653341 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.22 66.61 7.8886 2 0 0 12.39 11.16 7.1416 0 0 1 14.89 14.82 5.9501 -1 1 1 14.95 10.26 5.9258 -2 0 1 18.37 1.99 4.8294 2 0 1 18.69 7.88 4.7470 3 1 0 19.64 5.64 4.5197 2 2 0 20.35 18.45 4.3647 0 2 1 22.02 12.89 4.0369 -2 2 1 22.54 6.79 3.9443 4 0 0 23.45 4.14 3.7936 -4 0 1 24.34 58.20 3.6568 3 1 1 24.87 20.19 3.5804 1 3 0 24.94 7.83 3.5708 0 0 2 25.20 3.01 3.5333 -2 0 2 25.74 65.81 3.4613 -1 1 2 27.35 28.54 3.2614 -1 3 1 27.81 100.00 3.2081 4 2 0 27.91 9.58 3.1966 1 1 2 27.97 26.36 3.1898 4 0 1 28.39 25.24 3.1433 -3 1 2 28.39 41.92 3.1433 1 3 1 28.56 66.79 3.1254 -4 2 1 29.48 20.97 3.0304 2 0 2 29.65 20.69 3.0131 3 3 0 29.66 16.26 3.0115 -5 1 1 29.81 65.82 2.9973 0 2 2 30.04 22.70 2.9750 -2 2 2 30.16 27.02 2.9629 -4 0 2 30.84 14.74 2.8994 -3 3 1 32.47 24.38 2.7573 0 4 0 33.60 15.78 2.6674 3 3 1 33.75 1.50 2.6558 2 2 2 33.85 6.04 2.6478 -6 0 1 34.29 11.19 2.6148 5 1 1 34.36 3.35 2.6100 -4 2 2 34.46 1.99 2.6028 2 4 0 34.65 1.01 2.5886 -1 3 2 34.87 5.17 2.5727 -5 1 2 34.88 11.14 2.5722 0 4 1 36.34 3.34 2.4721 1 3 2 37.56 3.01 2.3945 2 4 1 37.56 1.78 2.3944 5 3 0 37.74 2.47 2.3834 -5 3 1 37.79 2.85 2.3805 0 0 3 37.91 11.73 2.3735 6 2 0 37.95 11.56 2.3709 -1 1 3 39.89 25.85 2.2598 4 4 0 40.08 19.27 2.2499 -4 0 3 40.28 6.12 2.2389 1 1 3 40.44 39.21 2.2304 -4 4 1 40.74 13.90 2.2150 -2 2 3 41.31 1.70 2.1856 0 2 3 41.33 1.77 2.1846 1 5 0 41.37 14.44 2.1824 0 4 2 41.39 33.03 2.1813 3 3 2 41.58 6.20 2.1717 5 3 1 41.66 4.79 2.1681 -6 2 2 41.80 18.29 2.1610 2 0 3 42.08 19.38 2.1474 -5 3 2 43.38 6.00 2.0860 4 4 1 43.51 6.49 2.0801 -5 1 3 43.67 8.48 2.0728 1 5 1 44.42 12.83 2.0394 2 4 2 44.54 14.31 2.0341 3 5 0 44.74 4.50 2.0258 -1 3 3 44.91 1.96 2.0185 -4 4 2 45.06 11.14 2.0121 2 2 3 45.15 30.36 2.0084 -8 0 1 45.33 11.83 2.0005 7 1 1 45.39 2.11 1.9980 -3 5 1 45.65 8.08 1.9872 3 1 3 45.75 10.57 1.9834 -3 3 3 45.94 10.34 1.9753 -6 0 3 46.02 21.34 1.9722 8 0 0 46.79 6.27 1.9416 1 3 3 47.31 12.01 1.9215 7 3 0 47.42 4.26 1.9171 3 5 1 47.61 9.38 1.9098 -6 4 1 48.22 19.97 1.8872 -1 5 2 48.22 1.27 1.8871 -8 2 1 48.51 10.65 1.8767 4 0 3 48.95 7.67 1.8607 5 3 2 48.98 1.25 1.8596 -6 2 3 49.52 3.28 1.8406 1 5 2 49.59 7.16 1.8382 0 6 0 49.68 11.74 1.8353 -5 3 3 49.82 13.39 1.8303 -3 5 2 49.85 6.83 1.8292 -7 3 2 49.88 20.44 1.8284 6 2 2 50.04 14.96 1.8227 -2 0 4 50.17 4.57 1.8183 -2 4 3 50.22 3.38 1.8166 4 4 2 50.44 1.48 1.8092 8 0 1 50.48 4.12 1.8079 -7 1 3 50.62 10.39 1.8031 -5 5 1 50.66 6.48 1.8019 0 4 3 50.91 13.72 1.7937 -8 2 2 50.96 5.04 1.7920 -6 4 2 51.43 1.37 1.7766 4 2 3 51.74 1.83 1.7667 -4 0 4 52.09 1.92 1.7556 -2 6 1 52.49 2.21 1.7432 -4 4 3 52.91 3.01 1.7306 7 1 2 53.29 13.16 1.7190 8 2 1 53.33 4.16 1.7179 2 6 1 53.73 7.11 1.7061 5 5 1 54.04 1.32 1.6970 -9 1 2 54.30 1.10 1.6894 -5 1 4 55.55 3.48 1.6542 -4 6 1 56.53 3.50 1.6280 -1 3 4 56.70 4.17 1.6234 -8 4 1 56.75 1.29 1.6221 -8 2 3 57.22 2.75 1.6101 -3 5 3 57.28 6.86 1.6083 -9 3 1 57.45 2.77 1.6041 8 4 0 57.68 9.83 1.5983 2 2 4 57.90 2.67 1.5926 4 6 1 58.11 4.73 1.5875 1 5 3 58.18 2.94 1.5855 6 4 2 58.31 2.90 1.5823 9 3 0 58.75 5.29 1.5717 -6 2 4 58.75 1.81 1.5716 2 6 2 58.75 1.54 1.5716 5 3 3 58.85 1.59 1.5692 1 3 4 59.15 1.15 1.5620 -4 6 2 59.39 5.41 1.5562 -9 1 3 59.81 1.16 1.5463 -10 2 1 60.17 2.63 1.5378 -1 7 1 60.74 2.68 1.5249 1 7 1 60.76 1.43 1.5243 -7 5 2 60.93 12.76 1.5205 -2 4 4 61.40 2.48 1.5100 -6 6 1 61.43 1.44 1.5093 3 7 0 62.07 3.53 1.4954 7 5 1 62.11 1.16 1.4944 -3 7 1 62.32 3.07 1.4898 3 5 3 62.39 1.08 1.4884 9 3 1 62.72 1.17 1.4815 -8 0 4 62.85 1.04 1.4787 10 0 1 63.76 1.15 1.4596 3 7 1 63.99 1.67 1.4549 0 6 3 64.33 1.92 1.4481 9 1 2 64.47 2.11 1.4453 -8 4 3 65.21 1.07 1.4307 -8 2 4 65.59 1.72 1.4234 -11 1 2 66.30 5.20 1.4099 -10 2 3 66.31 4.41 1.4096 -7 5 3 66.82 4.35 1.4002 2 6 3 67.36 3.50 1.3902 6 4 3 67.58 2.04 1.3862 1 1 5 67.76 2.01 1.3829 7 3 3 67.89 2.93 1.3806 8 4 2 68.00 2.76 1.3786 0 8 0 68.37 2.02 1.3721 7 5 2 68.94 2.70 1.3621 3 7 2 69.18 1.34 1.3580 2 0 5 69.30 1.33 1.3560 -8 6 1 69.36 3.27 1.3549 6 0 4 69.43 2.21 1.3537 -5 7 2 69.43 1.54 1.3536 0 8 1 69.48 3.84 1.3529 -3 3 5 69.57 2.35 1.3512 -5 5 4 69.76 2.98 1.3482 -1 3 5 69.90 2.26 1.3458 10 0 2 69.95 1.30 1.3449 8 2 3 69.96 1.13 1.3447 8 6 0 70.08 3.54 1.3428 -2 8 1 70.44 3.53 1.3367 -6 2 5 70.48 2.98 1.3362 5 3 4 71.12 2.03 1.3257 2 8 1 71.23 1.04 1.3239 -12 0 2 71.37 1.38 1.3216 -1 7 3 71.90 1.24 1.3132 4 6 3 72.16 1.42 1.3091 -9 3 4 72.46 4.43 1.3043 -12 2 1 72.54 1.35 1.3031 10 4 1 72.65 2.19 1.3014 4 8 0 73.02 1.07 1.2957 -4 8 1 73.11 1.87 1.2943 -2 6 4 73.31 1.56 1.2913 7 7 0 73.66 1.26 1.2861 0 8 2 74.06 4.17 1.2802 -9 5 3 74.14 1.35 1.2789 12 2 0 74.70 2.30 1.2707 11 3 1 75.15 2.14 1.2642 -5 7 3 78.31 2.29 1.2210 6 8 0 78.54 3.43 1.2179 9 5 2 78.69 1.04 1.2160 6 4 4 79.32 1.29 1.2079 -3 1 6 79.70 1.94 1.2031 -11 5 2 79.75 2.20 1.2024 11 5 0 80.13 2.00 1.1977 -2 8 3 80.51 1.30 1.1930 0 8 3 80.54 2.07 1.1927 -10 4 4 80.78 1.26 1.1897 -5 1 6 81.02 1.43 1.1868 12 4 0 81.13 2.57 1.1854 -2 2 6 81.15 2.99 1.1852 -10 0 5 81.39 1.28 1.1823 -11 3 4 81.55 2.66 1.1804 1 5 5 81.65 3.31 1.1793 10 2 3 81.77 1.43 1.1778 -6 0 6 82.57 1.37 1.1684 3 9 1 84.80 1.02 1.1432 2 0 6 84.90 2.07 1.1422 -7 5 5 85.53 1.25 1.1354 6 2 5 86.24 1.03 1.1279 0 6 5 86.44 1.78 1.1258 -13 3 3 86.67 2.69 1.1234 6 8 2 87.47 2.14 1.1152 -8 8 2 87.56 1.34 1.1142 1 3 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.