Hurlbutite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070612 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: 8.3130 8.7940 7.8180 90.000 90.600 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: 7.331833293 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.16 8.55 5.8427 0 1 1 18.63 1.32 4.7626 1 1 1 22.75 37.87 3.9088 0 0 2 22.88 9.76 3.8867 1 2 0 23.21 20.61 3.8324 0 2 1 23.68 3.65 3.7577 2 1 0 24.15 3.27 3.6859 -2 0 1 24.36 100.00 3.6540 2 0 1 24.93 8.75 3.5718 0 1 2 25.54 69.53 3.4871 -1 2 1 25.65 1.67 3.4736 1 2 1 26.22 28.74 3.3994 -2 1 1 26.41 1.22 3.3743 2 1 1 27.08 35.92 3.2932 -1 1 2 27.27 7.67 3.2704 1 1 2 29.57 53.25 3.0204 2 2 0 30.60 8.85 2.9214 0 2 2 31.25 7.91 2.8624 -2 0 2 31.59 1.66 2.8326 2 0 2 32.39 18.01 2.7645 1 3 0 32.40 1.25 2.7629 -1 2 2 32.57 11.39 2.7494 1 2 2 32.62 29.43 2.7447 0 3 1 32.91 13.14 2.7218 -2 1 2 33.23 9.72 2.6962 2 1 2 33.92 5.17 2.6428 3 1 0 34.37 2.38 2.6092 -1 3 1 34.45 2.61 2.6035 1 3 1 35.76 15.68 2.5112 -3 1 1 35.94 2.98 2.4985 0 1 3 35.98 6.05 2.4960 3 1 1 37.48 5.01 2.3994 -1 1 3 37.49 4.69 2.3989 -2 2 2 37.70 5.46 2.3861 1 1 3 37.78 10.02 2.3813 2 2 2 38.40 4.06 2.3442 3 2 0 39.41 3.61 2.2865 2 3 1 40.23 1.00 2.2417 0 2 3 40.67 2.70 2.2183 -2 0 3 41.03 19.67 2.1995 -3 1 2 41.05 14.93 2.1985 0 4 0 41.08 7.70 2.1975 2 0 3 41.43 5.48 2.1793 3 1 2 41.63 12.16 2.1693 -1 2 3 41.83 19.46 2.1595 1 2 3 42.01 2.58 2.1509 -2 1 3 43.55 1.77 2.0781 4 0 0 44.13 2.55 2.0524 -1 4 1 44.23 3.77 2.0480 -2 3 2 44.48 18.47 2.0370 2 3 2 44.91 4.82 2.0183 -3 2 2 45.02 5.79 2.0136 3 3 0 45.02 4.85 2.0136 -4 0 1 45.27 1.44 2.0032 4 0 1 45.28 4.27 2.0026 3 2 2 45.82 6.50 1.9805 -2 2 3 46.18 6.29 1.9657 2 2 3 46.25 4.52 1.9628 -4 1 1 46.46 12.62 1.9544 0 0 4 46.64 2.04 1.9476 0 3 3 46.67 1.27 1.9464 3 3 1 46.74 1.43 1.9434 2 4 0 47.67 2.60 1.9078 0 1 4 48.31 2.11 1.8838 2 4 1 49.10 1.47 1.8554 1 1 4 49.92 1.98 1.8270 4 0 2 51.15 2.48 1.7859 0 2 4 52.26 3.46 1.7505 -3 2 3 52.29 2.85 1.7495 -1 2 4 52.48 1.89 1.7436 -2 4 2 52.51 1.14 1.7427 1 2 4 52.70 2.41 1.7368 2 4 2 52.76 6.46 1.7352 3 2 3 53.18 4.47 1.7222 3 4 0 53.23 12.90 1.7207 1 5 0 53.39 4.56 1.7159 0 5 1 53.95 5.29 1.6997 -4 2 2 54.10 4.06 1.6953 4 3 0 54.38 1.46 1.6872 4 2 2 54.48 9.38 1.6842 -3 4 1 54.64 2.16 1.6797 1 5 1 55.57 1.79 1.6539 4 3 1 55.74 1.10 1.6492 -1 4 3 56.26 1.65 1.6352 2 2 4 56.32 5.52 1.6336 5 1 0 57.39 1.90 1.6056 -4 1 3 57.52 1.42 1.6023 -5 1 1 57.64 1.59 1.5993 -3 3 3 58.01 3.59 1.5899 4 1 3 58.11 1.53 1.5875 3 3 3 58.42 1.07 1.5798 -3 4 2 59.07 2.34 1.5639 3 1 4 60.47 3.07 1.5309 -4 2 3 61.00 1.68 1.5188 -2 3 4 61.08 3.78 1.5172 4 2 3 63.33 5.02 1.4685 -2 0 5 63.47 1.68 1.4657 0 6 0 63.71 2.20 1.4607 0 4 4 63.73 2.67 1.4603 -3 5 1 63.82 3.91 1.4584 2 0 5 63.87 6.08 1.4573 3 5 1 64.32 1.05 1.4484 -2 1 5 64.80 1.89 1.4387 2 1 5 64.90 2.03 1.4367 1 4 4 65.12 1.72 1.4325 3 4 3 65.18 1.57 1.4312 -4 0 4 65.42 8.34 1.4266 -4 3 3 66.00 5.27 1.4155 4 3 3 67.33 1.85 1.3907 -3 5 2 67.34 1.92 1.3905 -5 1 3 67.61 2.29 1.3855 3 5 2 67.62 1.04 1.3854 6 0 0 67.80 5.05 1.3822 2 6 0 67.95 4.14 1.3795 0 3 5 69.04 1.14 1.3603 -5 3 2 69.55 1.90 1.3516 -3 1 5 69.76 1.00 1.3481 4 2 4 70.26 1.45 1.3398 3 1 5 71.09 3.17 1.3260 5 4 0 72.38 1.01 1.3056 5 4 1 72.42 1.07 1.3050 -6 2 1 72.55 4.00 1.3029 0 0 6 72.63 1.16 1.3017 2 6 2 73.18 1.13 1.2933 -3 5 3 73.39 1.14 1.2901 1 5 4 73.59 1.92 1.2870 3 5 3 74.36 1.05 1.2756 -1 1 6 74.39 2.30 1.2753 4 3 4 74.79 1.00 1.2694 -5 3 3 75.46 1.95 1.2598 -5 1 4 75.47 1.10 1.2596 5 3 3 75.75 1.01 1.2557 -4 0 5 75.76 1.04 1.2556 -6 2 2 75.97 1.04 1.2526 5 4 2 77.09 1.57 1.2372 -1 2 6 78.16 1.53 1.2229 -2 6 3 79.30 3.44 1.2082 5 5 0 80.26 1.79 1.1961 -6 3 2 80.79 1.06 1.1896 6 3 2 81.22 3.61 1.1844 -1 7 2 81.31 1.98 1.1833 1 7 2 81.85 1.14 1.1768 7 1 0 82.15 1.90 1.1733 -3 1 6 82.21 1.43 1.1726 0 6 4 82.56 1.81 1.1685 0 5 5 83.58 1.56 1.1568 -5 5 2 83.84 1.22 1.1539 3 4 5 84.45 2.70 1.1471 -4 6 2 84.80 2.09 1.1433 4 6 2 84.95 1.92 1.1417 2 3 6 85.61 1.15 1.1346 3 2 6 86.03 1.28 1.1301 -7 1 2 86.63 1.78 1.1238 5 1 5 86.80 1.06 1.1220 -1 7 3 86.93 2.03 1.1206 1 7 3 87.42 1.21 1.1156 6 1 4 88.67 2.78 1.1031 -7 2 2 89.05 1.38 1.0994 -3 7 2 89.06 1.23 1.0992 0 8 0 89.29 3.78 1.0971 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.