Kaersutite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141092 Comopdi P, Boffa Ballaran T, Zanazzi P F, Capalbo C, Zanetti A, Nazzareni S American Mineralogist 95 (2010) 1042-1051 The effect of oxo-component on the high-pressure behavior of amphiboles Sample: FR12 P = 0.0001 GPa Locality: an alkaline basalt of the Massif Central, France _database_code_amcsd 0005060 CELL PARAMETERS: 9.8610 18.0310 5.3010 90.000 105.420 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Si 0.28484 0.08529 0.30361 1.000 0.684 Si 0.29145 0.17267 0.81034 1.000 0.543 Fe 0.00000 0.07962 0.50000 0.501 0.810 Mg 0.00000 0.07962 0.50000 0.499 0.810 Mg 0.00000 0.17705 0.00000 0.800 0.547 Fe 0.00000 0.17705 0.00000 0.200 0.547 Mg 0.00000 0.00000 0.00000 0.682 0.576 Fe 0.00000 0.00000 0.00000 0.318 0.576 Ca 0.00000 0.27860 0.50000 0.892 0.806 Mg 0.00000 0.25730 0.50000 0.107 1.263 Na 0.52820 0.00000 0.05860 0.529 4.343 K 0.00000 0.46590 0.00000 0.050 3.079 O 0.10776 0.08648 0.21950 1.000 0.734 O 0.11798 0.17048 0.72650 1.000 0.756 O 0.10423 0.00000 0.71540 1.000 1.003 O 0.36431 0.25155 0.78850 1.000 0.996 O 0.35135 0.14023 0.10900 1.000 1.029 O 0.34857 0.11834 0.60790 1.000 1.059 O 0.34548 0.00000 0.28410 1.000 1.382 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 16 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 5.823238934 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.81 7.93 9.0155 0 2 0 10.52 99.27 8.4090 1 1 0 17.35 1.87 5.1102 0 0 1 17.46 5.97 5.0801 1 3 0 18.07 10.01 4.9095 -1 1 1 18.67 4.17 4.7530 2 0 0 19.69 16.25 4.5078 0 4 0 19.97 1.99 4.4457 0 2 1 21.89 1.11 4.0601 -2 0 1 22.38 13.41 3.9720 1 1 1 22.86 10.48 3.8897 -1 3 1 26.43 1.19 3.3717 1 5 0 26.44 71.02 3.3712 1 3 1 27.27 48.16 3.2707 2 4 0 28.60 87.89 3.1209 3 1 0 28.86 1.58 3.0941 2 0 1 29.37 6.75 3.0411 -3 1 1 30.35 3.68 2.9449 -1 5 1 30.55 40.95 2.9266 2 2 1 31.93 13.35 2.8030 3 3 0 32.62 35.46 2.7448 -3 3 1 33.18 100.00 2.6997 1 5 1 34.19 1.27 2.6223 -1 1 2 34.63 71.31 2.5904 0 6 1 35.12 3.66 2.5551 0 0 2 35.18 79.56 2.5511 -2 0 2 36.13 1.64 2.4862 1 7 0 37.79 8.72 2.3803 3 5 0 37.86 1.66 2.3765 4 0 0 38.40 44.94 2.3444 -3 5 1 38.61 17.02 2.3321 -4 2 1 39.18 11.58 2.2994 -1 7 1 39.19 2.18 2.2989 1 1 2 39.29 21.25 2.2932 -3 1 2 40.17 3.46 2.2450 3 3 1 40.59 1.87 2.2228 0 4 2 40.64 8.94 2.2202 -2 4 2 41.48 7.30 2.1769 1 7 1 41.87 5.35 2.1578 -3 3 2 41.91 44.51 2.1557 2 6 1 42.32 4.04 2.1357 -1 5 2 44.50 23.16 2.0360 2 0 2 44.64 18.24 2.0300 -4 0 2 45.12 17.88 2.0096 3 5 1 45.37 2.78 1.9988 3 7 0 45.89 2.78 1.9773 -3 7 1 46.06 1.26 1.9706 -2 8 1 46.31 7.61 1.9604 1 9 0 46.67 3.82 1.9463 -3 5 2 47.36 1.99 1.9194 4 2 1 48.13 4.97 1.8907 5 1 0 48.36 4.28 1.8821 -4 6 1 48.84 14.05 1.8648 -1 9 1 48.87 1.28 1.8637 -5 3 1 49.10 2.12 1.8555 2 4 2 49.23 5.30 1.8510 -4 4 2 49.33 2.73 1.8472 -1 7 2 50.34 4.26 1.8127 5 3 0 50.62 2.48 1.8031 0 10 0 52.01 7.71 1.7584 -5 1 2 52.22 1.03 1.7516 -1 1 3 53.16 1.12 1.7230 1 7 2 53.18 1.17 1.7223 -5 5 1 53.94 1.57 1.6997 3 3 2 54.16 2.10 1.6934 3 9 0 54.31 8.54 1.6891 -2 8 2 54.32 8.48 1.6890 -1 3 3 54.62 1.16 1.6803 -3 9 1 54.85 6.25 1.6738 0 2 3 55.92 33.92 1.6443 4 6 1 56.25 8.74 1.6354 4 8 0 57.01 11.70 1.6153 1 11 0 58.23 6.63 1.5843 6 0 0 58.34 24.98 1.5816 -1 5 3 59.32 1.69 1.5579 2 10 1 59.78 9.74 1.5471 4 0 2 59.96 15.09 1.5427 -6 0 2 61.04 30.11 1.5180 -2 6 3 61.14 5.34 1.5157 1 9 2 61.22 2.19 1.5141 -3 9 2 61.47 2.33 1.5084 -4 8 2 61.74 14.46 1.5026 0 12 0 62.02 6.32 1.4964 5 5 1 62.69 1.59 1.4819 0 6 3 63.14 2.74 1.4724 -2 10 2 63.46 1.89 1.4658 1 5 3 63.57 2.26 1.4635 2 2 3 63.58 2.65 1.4633 4 4 2 63.77 2.47 1.4596 -6 4 2 63.94 6.67 1.4559 3 11 0 64.08 4.55 1.4531 -1 7 3 64.50 1.73 1.4447 -4 10 1 64.70 39.83 1.4408 -6 6 1 64.92 1.79 1.4364 4 10 0 64.93 2.07 1.4362 -5 3 3 66.15 2.03 1.4127 -4 6 3 66.76 1.12 1.4012 -5 9 1 68.57 6.74 1.3685 -5 5 3 69.19 13.62 1.3578 5 1 2 69.40 2.97 1.3542 7 1 0 70.34 9.52 1.3383 1 11 2 70.41 3.96 1.3372 -3 11 2 70.85 7.84 1.3300 2 6 3 70.97 2.91 1.3280 5 3 2 71.15 2.95 1.3251 -5 9 2 71.18 1.45 1.3247 -7 3 2 71.33 1.06 1.3222 -1 9 3 71.91 2.19 1.3129 1 13 1 71.96 7.85 1.3122 -7 5 1 72.12 7.60 1.3096 -1 1 4 72.97 2.12 1.2966 -3 9 3 73.05 3.20 1.2952 0 12 2 73.09 14.88 1.2947 -2 12 2 73.88 1.90 1.2828 -1 3 4 73.94 2.14 1.2818 -3 3 4 74.23 3.52 1.2775 0 0 4 74.26 1.41 1.2771 6 6 1 74.37 5.97 1.2756 -4 0 4 74.54 1.24 1.2730 -6 8 2 74.75 1.16 1.2700 4 12 0 75.99 1.03 1.2523 1 9 3 76.24 1.12 1.2489 0 14 1 76.66 1.19 1.2431 2 14 0 77.01 1.25 1.2382 0 10 3 77.18 1.24 1.2360 -7 7 1 77.80 3.11 1.2276 -2 14 1 79.81 9.87 1.2017 -5 11 2 80.90 2.57 1.1883 8 0 0 82.68 1.14 1.1672 7 5 1 82.77 1.36 1.1660 -8 4 2 83.40 5.84 1.1589 2 0 4 83.93 1.33 1.1529 1 15 1 84.18 1.08 1.1501 0 14 2 84.60 1.18 1.1454 2 10 3 86.40 1.17 1.1262 5 9 2 86.60 2.96 1.1241 7 9 0 86.63 1.41 1.1237 3 9 3 87.02 2.56 1.1197 -6 4 4 88.09 1.47 1.1089 5 3 3 89.17 1.13 1.0982 -1 9 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.