Sapphirine Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100143 Moore P B American Mineralogist 54 (1969) 31-49 The crystal structure of sapphirine _database_code_amcsd 0000187 CELL PARAMETERS: 11.2760 14.4020 9.9440 90.000 125.449 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Al 0.00780 0.15840 0.13750 1.000 0.270 Al -0.00890 0.15600 0.61360 1.000 0.400 Al -0.00430 0.05670 0.37260 0.500 0.200 Mg -0.00430 0.05670 0.37260 0.500 0.200 Mg -0.00130 0.05670 0.87280 1.000 0.380 Mg 0.00810 0.36670 0.14250 1.000 0.310 Mg -0.00840 0.36490 0.60790 1.000 0.260 Al 0.00000 0.25690 0.87540 1.000 0.330 Al 0.25100 0.24960 0.87550 1.000 0.330 Al 0.19630 0.55590 0.24420 1.000 0.420 Si 0.20180 0.55360 0.75520 0.750 0.440 Al 0.20180 0.55360 0.75520 0.250 0.440 Al 0.20260 0.45020 0.50720 0.500 0.200 Si 0.20260 0.45020 0.50720 0.500 0.200 Al 0.19930 0.44200 0.00510 0.750 0.190 Si 0.19930 0.44200 0.00510 0.250 0.190 Al 0.18780 0.75520 0.75530 1.000 0.210 Al 0.18720 0.24580 0.50410 1.000 0.200 O 0.12050 0.25560 0.11740 1.000 0.260 O 0.12810 0.25240 0.63150 1.000 0.540 O 0.11700 0.05550 0.12440 1.000 0.390 O 0.10910 0.05330 0.61760 1.000 0.540 O 0.11460 0.15470 0.36580 1.000 0.490 O 0.10520 0.16670 0.84670 1.000 0.580 O 0.11240 -0.05400 0.37540 1.000 0.720 O 0.11140 -0.06110 0.86920 1.000 0.550 O 0.37260 0.25030 0.11230 1.000 0.350 O 0.37710 0.24720 0.62610 1.000 0.640 O 0.35960 0.03890 0.12550 1.000 0.540 O 0.36960 0.04080 0.62870 1.000 0.600 O 0.38980 0.34250 0.38660 1.000 0.630 O 0.39430 0.33200 0.90090 1.000 0.230 O 0.36200 0.14860 0.35070 1.000 0.360 O 0.37360 0.15680 0.87510 1.000 0.530 O 0.14150 0.45560 0.12460 1.000 0.350 O 0.14820 0.46180 0.63300 1.000 0.420 O 0.13320 0.35000 0.39610 1.000 0.620 O 0.12440 0.34490 0.86970 1.000 0.280 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 13 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 7.124305559 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.43 6.97 7.7446 1 1 0 12.29 3.55 7.2010 0 2 0 12.54 1.37 7.0605 0 1 1 16.47 3.47 5.3820 0 2 1 19.33 3.42 4.5929 2 0 0 21.52 3.33 4.1299 0 3 1 21.94 11.74 4.0517 -1 2 2 22.97 2.86 3.8723 2 2 0 24.73 8.08 3.6005 0 4 0 26.65 2.34 3.3445 -2 3 2 26.90 2.65 3.3145 -2 0 3 27.25 10.94 3.2726 -3 2 2 27.32 1.15 3.2647 2 0 1 27.62 3.29 3.2301 -2 1 3 28.02 2.81 3.1840 2 1 1 28.84 7.55 3.0957 0 3 2 29.67 2.21 3.0109 -2 2 3 29.83 48.98 2.9950 3 1 0 30.05 2.83 2.9734 2 2 1 30.81 2.34 2.9017 -1 4 2 31.41 16.11 2.8482 1 2 2 31.57 32.28 2.8336 2 4 0 32.36 16.48 2.7662 -4 1 2 32.84 2.75 2.7276 -2 3 3 33.18 5.23 2.7002 0 0 3 33.19 2.61 2.6996 2 3 1 33.49 3.21 2.6754 -4 0 3 33.77 7.46 2.6540 0 1 3 33.84 3.49 2.6490 -4 0 1 34.09 5.35 2.6304 -4 1 3 34.42 6.43 2.6053 -4 1 1 34.75 6.05 2.5815 3 3 0 34.89 23.06 2.5715 -3 4 2 35.51 4.81 2.5283 0 2 3 35.80 3.70 2.5079 -4 2 3 36.13 4.34 2.4861 -4 2 1 36.67 34.89 2.4506 -2 0 4 36.67 65.11 2.4504 -2 5 2 36.86 2.13 2.4386 -2 4 3 36.98 5.59 2.4307 -4 3 2 37.18 2.35 2.4185 2 4 1 37.47 4.12 2.4003 0 6 0 37.69 10.11 2.3868 2 1 2 38.24 3.22 2.3535 0 3 3 38.31 20.49 2.3497 1 4 2 38.35 11.71 2.3474 0 5 2 38.52 3.03 2.3370 -4 3 3 38.62 6.51 2.3311 -4 0 4 38.82 1.30 2.3199 -2 2 4 38.83 2.87 2.3193 -4 3 1 39.23 1.57 2.2964 4 0 0 40.14 3.55 2.2465 -1 1 4 40.68 2.20 2.2178 -4 2 4 41.54 1.01 2.1741 -2 5 3 41.82 1.91 2.1602 0 4 3 41.82 1.18 2.1599 2 5 1 41.91 1.84 2.1557 -1 6 2 42.08 2.37 2.1474 -4 4 3 42.36 2.21 2.1337 -4 4 1 42.46 1.72 2.1289 -5 2 2 42.49 9.64 2.1273 2 6 0 43.71 8.21 2.0710 -5 1 4 44.06 2.00 2.0554 -1 3 4 44.75 30.68 2.0252 0 0 4 45.00 60.03 2.0146 -4 5 2 45.16 1.17 2.0077 1 7 0 46.08 1.17 1.9700 0 5 3 46.32 1.34 1.9603 -4 5 3 46.58 1.61 1.9498 -4 5 1 46.59 2.69 1.9495 0 2 4 47.39 1.91 1.9184 -5 3 4 47.93 4.68 1.8982 1 6 2 48.01 9.40 1.8949 -5 4 2 48.51 1.09 1.8766 -3 5 4 50.05 4.06 1.8224 5 1 0 51.12 1.45 1.7866 -4 6 3 51.37 1.13 1.7787 -4 6 1 51.79 1.80 1.7651 0 4 4 51.96 2.92 1.7599 1 1 4 53.67 1.22 1.7077 3 7 0 55.28 2.14 1.6618 -4 7 2 55.84 1.95 1.6464 -4 1 6 56.22 3.70 1.6363 -6 4 4 56.42 1.64 1.6309 -4 7 3 56.65 1.35 1.6249 -4 7 1 56.76 2.13 1.6220 4 1 2 57.79 1.53 1.5954 -7 1 4 58.38 1.17 1.5806 0 2 5 58.55 3.36 1.5765 1 9 0 59.36 1.19 1.5569 1 8 2 59.46 4.43 1.5546 -2 1 6 59.63 9.87 1.5506 2 0 4 59.74 2.08 1.5479 0 6 4 59.86 3.44 1.5451 -6 1 6 60.03 19.17 1.5411 -6 5 2 60.29 1.81 1.5351 0 3 5 60.47 4.68 1.5310 6 0 0 60.70 2.12 1.5258 -1 7 4 61.10 1.75 1.5167 3 6 2 62.15 1.36 1.4936 -4 8 3 62.36 1.58 1.4890 -4 8 1 62.62 1.73 1.4835 -5 4 6 62.90 2.09 1.4775 0 4 5 63.80 2.16 1.4588 -6 6 4 64.73 26.51 1.4402 0 10 0 64.92 58.95 1.4365 -4 5 6 65.51 1.54 1.4248 -4 8 4 65.61 1.37 1.4229 -7 2 6 65.75 53.51 1.4202 4 5 2 65.86 8.28 1.4182 3 9 0 66.18 1.46 1.4121 0 5 5 66.32 27.24 1.4093 -8 0 4 67.82 1.42 1.3818 -1 10 2 68.30 1.17 1.3733 -4 9 3 68.50 1.38 1.3697 -4 9 1 69.31 5.38 1.3557 -1 4 6 69.87 4.14 1.3463 -7 4 6 70.55 1.64 1.3348 2 9 2 72.18 3.71 1.3087 -1 9 4 72.64 2.32 1.3016 5 4 2 74.28 1.03 1.2768 -8 3 2 74.67 4.32 1.2712 -5 9 4 76.19 1.41 1.2495 -1 6 6 76.73 1.21 1.2421 -7 6 6 76.76 5.37 1.2416 -2 10 4 78.91 2.04 1.2131 6 1 2 80.92 3.16 1.1880 1 9 4 82.12 3.37 1.1737 0 10 4 84.35 2.16 1.1482 8 0 0 87.50 1.27 1.1148 -6 9 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.