Bustamite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040014 Ohashi Y, Finger L W American Mineralogist 63 (1978) 274-288 The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite, wollastonite, and the pectolite-schizolite-serandite series sample BS, from Hijikuzu, Iwate, Japan CELL PARAMETERS: 9.8440 10.7550 7.1280 99.580 99.760 83.878 SPACE GROUP: I-1 ATOM X Y Z OCCUPANCY ISO(B) Mn 0.02450 0.77210 0.82570 0.870 0.670 Ca 0.02450 0.77210 0.82570 0.130 0.670 Ca 0.02310 0.77830 0.34100 0.930 0.720 Mn 0.02310 0.77830 0.34100 0.070 0.720 Mn 0.00000 0.50000 0.50000 1.000 0.550 Ca 0.00000 0.50000 0.00000 0.990 0.650 Mn 0.00000 0.50000 0.00000 0.010 0.650 Si 0.22260 0.95660 0.64730 1.000 0.480 Si 0.22350 0.95340 0.19780 1.000 0.500 Si 0.22010 0.17570 0.98010 1.000 0.480 Oa 0.11780 0.58030 0.77570 1.000 0.770 Oa 0.11390 0.57300 0.31700 1.000 0.840 Oa 0.11640 0.31350 0.47440 1.000 0.750 Ob 0.11330 0.85870 0.64910 1.000 1.180 Ob 0.13280 0.84020 0.10100 1.000 1.090 Ob 0.10950 0.29610 0.98490 1.000 0.720 Oc 0.21050 0.97870 0.42590 1.000 1.460 Oc 0.16870 0.08870 0.12210 1.000 0.810 Oc 0.17870 0.09660 0.76050 1.000 0.800 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 9 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 10.62123547 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.89 9.89 7.4401 1 1 0 12.90 6.50 6.8642 -1 1 0 14.16 4.93 6.2544 0 -1 1 18.35 7.32 4.8349 2 0 0 20.09 12.99 4.4188 -1 -2 1 23.92 23.28 3.7201 2 2 0 24.22 3.32 3.6753 -1 2 1 24.69 16.33 3.6053 1 2 1 25.30 6.24 3.5197 2 -1 1 25.61 2.29 3.4783 2 1 1 25.96 31.68 3.4321 -2 2 0 26.21 4.87 3.4000 1 3 0 26.58 11.25 3.3536 0 -3 1 27.64 51.12 3.2278 -1 3 0 28.29 4.15 3.1550 3 1 0 28.67 2.84 3.1135 -3 0 1 29.62 46.86 3.0160 -3 1 0 30.04 4.28 2.9749 -2 -3 1 30.13 1.64 2.9661 0 3 1 30.78 100.00 2.9050 1 1 2 31.01 88.08 2.8835 -2 -2 2 31.14 4.15 2.8721 -3 -2 1 32.94 2.66 2.7191 0 2 2 32.97 6.46 2.7167 -1 -3 2 33.92 14.51 2.6426 0 4 0 34.79 4.90 2.5787 2 -3 1 35.48 1.20 2.5303 2 3 1 35.54 8.21 2.5262 -2 3 1 36.22 15.80 2.4800 3 3 0 36.32 6.10 2.4738 1 -3 2 36.60 5.35 2.4551 -2 2 2 37.04 11.56 2.4268 2 -2 2 37.19 9.90 2.4175 4 0 0 37.46 12.92 2.4009 -3 1 2 39.29 7.49 2.2932 2 2 2 39.38 2.68 2.2881 -3 3 0 39.57 1.12 2.2774 -4 1 1 39.61 10.89 2.2755 -3 -3 2 39.61 1.82 2.2753 0 -4 2 39.73 2.63 2.2688 4 2 0 39.75 3.11 2.2677 -1 3 2 40.19 29.37 2.2439 -2 4 0 40.70 1.28 2.2171 1 3 2 40.84 1.34 2.2094 -2 -4 2 41.61 4.08 2.1703 3 -1 2 42.11 3.22 2.1458 -4 0 2 42.33 18.86 2.1352 3 1 2 42.78 16.47 2.1136 -4 -2 2 43.05 5.43 2.1010 1 5 0 44.61 3.52 2.0314 -1 5 0 46.20 2.26 1.9648 -1 -5 2 46.21 4.59 1.9644 0 4 2 47.08 7.76 1.9302 5 1 0 47.86 3.74 1.9004 3 -3 2 48.34 2.78 1.8827 -4 2 2 48.97 2.89 1.8600 4 4 0 49.14 3.04 1.8539 4 0 2 49.69 1.80 1.8349 -5 -1 2 49.77 3.82 1.8320 3 3 2 50.14 5.01 1.8194 -4 -4 2 50.34 2.05 1.8127 0 3 3 50.64 3.73 1.8026 2 4 2 50.87 2.88 1.7950 -3 -5 2 51.27 33.59 1.7819 -1 -1 4 51.38 3.01 1.7785 -3 -4 3 51.96 2.76 1.7598 4 -2 2 52.08 3.06 1.7562 5 3 0 52.09 1.35 1.7557 3 0 3 52.51 3.86 1.7426 -5 1 2 52.63 1.14 1.7391 4 2 2 52.97 1.73 1.7287 0 -2 4 53.11 2.19 1.7243 -5 -3 2 53.39 19.50 1.7161 -4 4 0 53.74 1.14 1.7058 -3 5 0 54.09 1.43 1.6955 -2 -5 3 54.74 11.83 1.6768 0 -6 2 54.88 10.57 1.6729 -1 5 2 55.10 8.74 1.6667 1 5 2 55.14 1.51 1.6656 -3 -1 4 55.19 8.24 1.6643 -2 -6 2 55.54 2.09 1.6545 2 3 3 56.95 2.65 1.6168 -1 4 3 57.07 1.27 1.6139 -2 6 0 57.15 1.09 1.6116 6 0 0 58.10 2.46 1.5876 1 -3 4 58.60 2.03 1.5754 -3 1 4 58.82 6.82 1.5699 5 1 2 59.08 3.79 1.5636 0 -4 4 59.38 6.09 1.5564 -2 2 4 59.39 7.07 1.5561 -6 -2 2 60.00 3.37 1.5419 2 -2 4 60.67 1.84 1.5265 -4 0 4 61.19 2.62 1.5148 2 -6 2 61.53 3.33 1.5072 -3 5 2 61.66 1.61 1.5043 4 4 2 62.14 2.42 1.4937 3 5 2 62.41 3.26 1.4880 5 5 0 62.43 3.54 1.4875 -4 -6 2 62.60 3.76 1.4839 -1 -7 2 62.64 2.80 1.4831 0 6 2 62.85 2.93 1.4786 -1 -5 4 62.96 2.94 1.4762 -1 3 4 63.07 2.89 1.4740 -1 7 0 64.11 3.40 1.4525 2 2 4 64.26 9.78 1.4496 5 -3 2 64.61 2.21 1.4425 3 -1 4 64.65 2.30 1.4417 -4 -4 4 64.86 8.52 1.4376 -6 2 2 65.34 4.06 1.4281 6 4 0 65.43 2.68 1.4263 -5 -1 4 65.84 1.29 1.4186 2 6 2 66.00 1.05 1.4154 -3 -7 2 66.19 6.41 1.4119 3 7 0 66.82 3.67 1.4001 1 -5 4 67.33 2.02 1.3908 -3 3 4 69.09 1.62 1.3595 0 4 4 69.16 1.04 1.3584 -2 -6 4 69.31 4.33 1.3558 -7 1 0 70.22 1.46 1.3403 6 2 2 70.50 1.40 1.3357 -1 -4 5 70.58 1.78 1.3345 6 -2 2 70.83 1.36 1.3303 -7 -3 2 71.24 2.18 1.3237 -7 1 2 71.29 7.38 1.3229 7 3 0 72.60 1.34 1.3022 0 -8 2 72.64 2.93 1.3016 2 8 0 72.75 1.04 1.2999 -1 7 2 73.13 1.11 1.2941 -4 -3 5 74.81 1.47 1.2692 3 -7 2 75.60 1.72 1.2578 -3 2 5 75.66 1.46 1.2570 4 2 4 76.54 1.09 1.2447 -6 -4 4 76.74 4.87 1.2419 3 -5 4 76.90 3.34 1.2397 5 7 0 77.60 4.80 1.2303 -5 3 4 79.25 1.50 1.2087 8 0 0 81.77 1.72 1.1778 -1 -9 2 81.81 1.07 1.1774 1 9 0 81.83 1.75 1.1771 0 8 2 83.54 2.59 1.1573 0 0 6 83.90 1.76 1.1532 -3 -3 6 84.50 1.36 1.1466 4 4 4 84.53 1.66 1.1462 -5 7 0 85.31 1.00 1.1378 -6 -6 4 86.81 1.43 1.1219 -4 8 0 86.91 1.02 1.1208 1 -3 6 87.03 1.41 1.1196 5 3 4 87.67 1.61 1.1131 -4 0 6 88.05 1.92 1.1092 -7 -5 4 88.12 2.49 1.1086 2 6 4 88.51 2.09 1.1047 -4 -8 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.