Hurlbutite diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090048 Lindbloom J T, Gibbs G V, Ribbe P H American Mineralogist 59 (1974) 1267-1271 The crystal structure of hurlbutite: A comparison with danburite and anorthite CELL PARAMETERS: 8.3260 8.8140 7.8300 90.000 90.490 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Ca 0.38690 0.08630 0.24400 1.000 0.660 P 0.26260 0.41770 0.43950 1.000 0.720 Be 0.26800 0.42150 0.07070 1.000 0.750 P 0.05880 0.19760 -0.06060 1.000 0.380 Be 0.05660 0.19490 0.56980 1.000 0.720 O 0.19280 0.08880 0.00280 1.000 0.600 O 0.18810 0.07370 0.49650 1.000 0.590 O 0.12240 0.36340 -0.05500 1.000 0.540 O 0.12960 0.36890 0.56300 1.000 0.780 O 0.42150 0.30960 0.06750 1.000 0.720 O 0.40340 0.30650 0.43710 1.000 0.610 O 0.49990 0.65530 0.23880 1.000 0.730 O 0.18540 0.41990 0.25910 1.000 0.770 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 8 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 7.300701432 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.14 8.54 5.8536 0 1 1 18.59 1.32 4.7742 1 1 1 22.71 37.80 3.9149 0 0 2 22.83 9.76 3.8950 1 2 0 23.16 20.59 3.8404 0 2 1 23.64 3.65 3.7641 2 1 0 24.13 3.26 3.6887 -2 0 1 24.30 100.00 3.6627 2 0 1 24.89 8.73 3.5778 0 1 2 25.50 69.40 3.4929 -1 2 1 25.58 1.67 3.4818 1 2 1 26.19 28.63 3.4028 -2 1 1 26.35 1.22 3.3823 2 1 1 27.05 35.79 3.2965 -1 1 2 27.21 7.67 3.2779 1 1 2 29.52 53.23 3.0262 2 2 0 30.54 8.84 2.9268 0 2 2 31.23 7.87 2.8641 -2 0 2 31.50 1.67 2.8398 2 0 2 32.31 18.02 2.7706 1 3 0 32.36 1.25 2.7667 -1 2 2 32.49 11.39 2.7557 1 2 2 32.55 29.43 2.7507 0 3 1 32.88 13.08 2.7239 -2 1 2 33.14 9.73 2.7029 2 1 2 33.86 5.16 2.6471 3 1 0 34.30 2.38 2.6142 -1 3 1 34.37 2.62 2.6095 1 3 1 35.72 15.63 2.5139 -3 1 1 35.88 2.97 2.5025 0 1 3 35.90 6.05 2.5015 3 1 1 37.44 5.00 2.4020 -1 1 3 37.45 4.68 2.4015 -2 2 2 37.62 5.46 2.3912 1 1 3 37.68 10.04 2.3871 2 2 2 38.33 4.05 2.3484 3 2 0 39.31 3.62 2.2918 2 3 1 40.16 1.00 2.2456 0 2 3 40.64 2.69 2.2198 -2 0 3 40.96 14.96 2.2035 0 4 0 40.97 7.72 2.2028 2 0 3 41.00 19.59 2.2012 -3 1 2 41.33 5.50 2.1846 3 1 2 41.58 12.14 2.1722 -1 2 3 41.74 19.49 2.1642 1 2 3 41.97 2.56 2.1526 -2 1 3 43.48 1.77 2.0814 4 0 0 44.03 2.55 2.0566 -1 4 1 44.16 3.77 2.0509 -2 3 2 44.36 18.52 2.0419 2 3 2 44.86 4.81 2.0203 -3 2 2 44.93 5.80 2.0175 3 3 0 44.97 4.84 2.0158 -4 0 1 45.17 4.28 2.0074 3 2 2 45.17 1.45 2.0073 4 0 1 45.77 6.48 1.9825 -2 2 3 46.07 6.31 1.9704 2 2 3 46.20 4.51 1.9651 -4 1 1 46.39 12.62 1.9574 0 0 4 46.54 2.04 1.9512 0 3 3 46.56 1.27 1.9507 3 3 1 46.64 1.44 1.9475 2 4 0 47.59 2.59 1.9109 0 1 4 48.20 2.12 1.8881 2 4 1 49.00 1.47 1.8591 1 1 4 49.79 1.98 1.8313 4 0 2 51.05 2.48 1.7889 0 2 4 52.21 3.45 1.7520 -3 2 3 52.22 2.85 1.7518 -1 2 4 52.39 1.89 1.7464 -2 4 2 52.40 1.14 1.7462 1 2 4 52.57 2.42 1.7409 2 4 2 52.62 6.48 1.7395 3 2 3 53.07 4.48 1.7257 3 4 0 53.11 12.93 1.7246 1 5 0 53.27 4.57 1.7198 0 5 1 53.89 5.28 1.7014 -4 2 2 53.99 4.07 1.6984 4 3 0 54.24 1.47 1.6911 4 2 2 54.38 9.38 1.6871 -3 4 1 54.50 2.17 1.6836 1 5 1 55.44 1.79 1.6574 4 3 1 55.63 1.10 1.6520 -1 4 3 56.12 1.65 1.6389 2 2 4 56.22 5.52 1.6362 5 1 0 57.35 1.89 1.6067 -4 1 3 57.44 1.42 1.6043 -5 1 1 57.57 1.59 1.6010 -3 3 3 57.85 3.60 1.5938 4 1 3 57.95 1.53 1.5914 3 3 3 58.32 1.07 1.5822 -3 4 2 58.91 2.34 1.5678 3 1 4 60.42 3.06 1.5322 -4 2 3 60.91 3.79 1.5210 4 2 3 60.92 1.67 1.5207 -2 3 4 63.27 5.00 1.4698 -2 0 5 63.31 1.69 1.4690 0 6 0 63.58 2.20 1.4634 0 4 4 63.60 2.67 1.4631 -3 5 1 63.67 3.92 1.4616 2 0 5 63.71 6.10 1.4606 3 5 1 64.25 1.05 1.4498 -2 1 5 64.64 1.89 1.4419 2 1 5 64.75 2.04 1.4397 1 4 4 64.94 1.72 1.4360 3 4 3 65.14 1.56 1.4321 -4 0 4 65.34 8.32 1.4281 -4 3 3 65.81 5.29 1.4190 4 3 3 67.20 1.85 1.3930 -3 5 2 67.28 1.92 1.3916 -5 1 3 67.43 2.30 1.3888 3 5 2 67.50 1.04 1.3876 6 0 0 67.63 5.06 1.3853 2 6 0 67.82 4.14 1.3819 0 3 5 68.95 1.14 1.3619 -5 3 2 69.49 1.89 1.3526 -3 1 5 69.56 1.00 1.3515 4 2 4 70.06 1.45 1.3430 3 1 5 70.94 3.17 1.3285 5 4 0 72.21 1.01 1.3083 5 4 1 72.30 1.07 1.3068 -6 2 1 72.42 4.00 1.3050 0 0 6 72.43 1.16 1.3048 2 6 2 73.05 1.13 1.2952 -3 5 3 73.21 1.14 1.2929 1 5 4 73.39 1.92 1.2901 3 5 3 74.17 2.31 1.2784 4 3 4 74.25 1.05 1.2773 -1 1 6 75.26 1.11 1.2626 5 3 3 75.40 1.94 1.2606 -5 1 4 75.66 1.04 1.2570 -6 2 2 75.69 1.00 1.2565 -4 0 5 75.77 1.05 1.2554 5 4 2 76.97 1.57 1.2388 -1 2 6 78.00 1.53 1.2250 -2 6 3 79.12 3.44 1.2105 5 5 0 80.14 1.79 1.1975 -6 3 2 80.58 1.06 1.1922 6 3 2 81.01 3.62 1.1869 -1 7 2 81.09 1.98 1.1860 1 7 2 81.69 1.14 1.1787 7 1 0 82.01 1.43 1.1749 0 6 4 82.07 1.90 1.1743 -3 1 6 82.37 1.81 1.1707 0 5 5 83.43 1.55 1.1585 -5 5 2 83.60 1.23 1.1566 3 4 5 84.27 2.70 1.1491 -4 6 2 84.56 2.10 1.1459 4 6 2 84.72 1.92 1.1441 2 3 6 85.36 1.15 1.1372 3 2 6 85.91 1.27 1.1313 -7 1 2 86.36 1.78 1.1266 5 1 5 86.58 1.06 1.1242 -1 7 3 86.69 2.03 1.1231 1 7 3 87.15 1.22 1.1184 6 1 4 88.55 2.77 1.1043 -7 2 2 88.81 1.23 1.1018 0 8 0 88.84 1.38 1.1015 -3 7 2 89.05 3.78 1.0994 7 2 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.