Magnesiohastingsite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040010 Walitzi E M, Walter F Zeitschrift fur Kristallographie 156 (1981) 197-208 Verfeinerung der kristallstruktur eines basaltischen magnesio-hastingsites Locality: Untertiefenbach, Austria CELL PARAMETERS: 9.9293 18.1280 5.3364 90.000 105.145 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.48900 0.00000 0.170 1.988 K 0.00000 0.48900 0.00000 0.075 1.988 Na 0.04400 0.50000 0.09200 0.145 1.930 K 0.04400 0.50000 0.09200 0.100 1.930 Ca 0.00000 0.27920 0.50000 0.950 0.811 Na 0.00000 0.27920 0.50000 0.050 0.811 Fe 0.00000 0.08640 0.50000 0.290 0.989 Mg 0.00000 0.08640 0.50000 0.710 0.989 Fe 0.00000 0.17720 0.00000 0.094 1.007 Fe 0.00000 0.17720 0.00000 0.264 1.007 Mg 0.00000 0.17720 0.00000 0.572 1.007 Ti 0.00000 0.17720 0.00000 0.105 1.007 Fe 0.00000 0.00000 0.00000 0.094 0.930 Fe 0.00000 0.00000 0.00000 0.264 0.930 Mg 0.00000 0.00000 0.00000 0.572 0.930 Ti 0.00000 0.00000 0.00000 0.105 0.930 Si 0.28020 0.08560 0.30370 0.600 0.453 Al 0.28020 0.08560 0.30370 0.400 0.453 Si 0.29120 0.17280 0.81370 0.885 0.446 Al 0.29120 0.17280 0.81370 0.115 0.446 O 0.10440 0.08830 0.21800 1.000 0.747 O 0.11880 0.17280 0.73300 1.000 0.808 OH 0.10610 0.00000 0.71300 1.000 1.049 O 0.36610 0.25050 0.78800 1.000 0.912 O 0.34980 0.14090 0.11400 1.000 0.946 O 0.34540 0.11690 0.61100 1.000 1.073 O 0.33690 0.00000 0.28000 1.000 1.149 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: 4.965550850 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.76 24.31 9.0640 0 2 0 10.44 52.69 8.4731 1 1 0 17.21 3.39 5.1511 0 0 1 17.35 4.92 5.1116 1 3 0 17.97 8.94 4.9366 -1 1 1 19.59 21.25 4.5320 0 4 0 21.78 1.85 4.0803 -2 0 1 22.17 15.90 4.0096 1 1 1 22.74 13.01 3.9110 -1 3 1 26.22 74.64 3.3992 1 3 1 26.28 5.92 3.3911 1 5 0 27.08 48.62 3.2928 2 4 0 28.37 75.23 3.1463 3 1 0 28.56 3.42 3.1250 2 0 1 29.21 9.00 3.0578 -3 1 1 30.18 8.48 2.9609 -1 5 1 30.25 50.95 2.9543 2 2 1 31.68 16.11 2.8244 3 3 0 32.44 40.03 2.7598 -3 3 1 32.94 100.00 2.7193 1 5 1 34.41 65.13 2.6061 0 6 1 34.83 8.67 2.5755 0 0 2 34.98 74.24 2.5653 -2 0 2 35.92 1.02 2.5001 1 7 0 37.01 1.63 2.4287 -4 0 1 37.02 3.67 2.4281 -2 6 1 37.52 14.26 2.3970 3 5 0 37.54 1.01 2.3961 4 0 0 38.18 40.88 2.3571 -3 5 1 38.37 21.94 2.3460 -4 2 1 38.96 19.28 2.3119 -1 7 1 39.08 16.73 2.3047 -3 1 2 39.78 2.57 2.2657 3 3 1 40.28 1.58 2.2392 0 4 2 40.40 9.45 2.2324 -2 4 2 41.20 2.47 2.1913 1 7 1 41.58 39.93 2.1721 2 6 1 41.64 5.97 2.1687 -3 3 2 42.05 8.13 2.1489 -1 5 2 44.05 22.25 2.0557 2 0 2 44.40 17.19 2.0401 -4 0 2 44.72 18.16 2.0266 3 5 1 45.06 4.39 2.0118 3 7 0 45.63 1.04 1.9880 -3 7 1 45.75 1.09 1.9834 4 0 1 45.80 1.25 1.9810 -2 8 1 46.05 5.93 1.9712 1 9 0 46.42 6.71 1.9563 -3 5 2 46.89 1.73 1.9376 4 2 1 47.71 9.60 1.9063 5 1 0 48.07 3.12 1.8929 -4 6 1 48.56 12.23 1.8749 -1 9 1 48.63 3.17 1.8721 2 4 2 48.96 4.69 1.8603 -4 4 2 49.02 4.30 1.8583 -1 7 2 49.91 4.74 1.8272 5 3 0 50.33 4.67 1.8128 0 10 0 51.30 1.81 1.7810 3 1 2 51.72 4.87 1.7675 -5 1 2 51.83 1.40 1.7640 -1 1 3 53.36 1.01 1.7170 0 0 3 53.39 1.58 1.7160 3 3 2 53.59 2.82 1.7100 0 10 1 53.80 1.45 1.7039 3 9 0 53.91 8.25 1.7007 -1 3 3 53.99 6.46 1.6983 -2 8 2 54.09 1.35 1.6955 2 10 0 54.12 1.23 1.6946 5 5 0 54.30 2.61 1.6894 -3 9 1 54.38 8.66 1.6870 0 2 3 55.41 30.13 1.6581 4 6 1 55.84 7.56 1.6464 4 8 0 56.67 11.87 1.6242 1 11 0 57.71 5.03 1.5974 6 0 0 57.91 25.72 1.5923 -1 5 3 58.84 2.02 1.5694 -5 7 1 59.13 8.30 1.5625 4 0 2 59.61 15.65 1.5511 -6 0 2 60.09 1.21 1.5398 4 2 2 60.64 30.84 1.5271 -2 6 3 60.68 5.25 1.5262 1 9 2 60.87 1.90 1.5220 -3 9 2 61.12 4.40 1.5162 -4 8 2 61.37 13.99 1.5107 0 12 0 61.42 6.68 1.5096 5 5 1 62.76 4.29 1.4804 -2 10 2 62.89 1.54 1.4778 1 5 3 62.92 2.92 1.4772 4 4 2 62.93 2.28 1.4770 2 2 3 63.38 3.25 1.4675 -6 4 2 63.52 5.92 1.4646 3 11 0 63.62 2.86 1.4626 -1 7 3 63.97 2.49 1.4554 -3 11 1 64.24 37.75 1.4500 -6 6 1 64.45 2.75 1.4457 4 10 0 64.56 2.45 1.4434 -5 3 3 65.76 1.02 1.4200 -4 6 3 66.32 1.14 1.4094 -5 9 1 66.46 1.45 1.4068 6 2 1 68.18 6.15 1.3753 -5 5 3 68.41 13.85 1.3713 5 1 2 68.76 2.36 1.3653 7 1 0 69.81 8.95 1.3472 1 11 2 69.91 1.12 1.3456 -1 13 1 69.99 4.55 1.3442 -3 11 2 70.16 6.87 1.3414 2 6 3 70.19 3.10 1.3409 5 3 2 70.71 1.04 1.3323 -7 3 2 70.72 2.47 1.3321 -5 9 2 70.81 1.69 1.3306 -1 9 3 71.41 9.53 1.3210 -7 5 1 71.43 2.19 1.3206 1 13 1 71.52 7.06 1.3192 -1 1 4 71.69 1.94 1.3164 -3 1 4 72.51 1.76 1.3037 -3 9 3 72.54 5.02 1.3031 0 12 2 72.63 13.51 1.3017 -2 12 2 73.26 2.46 1.2921 -1 3 4 73.43 2.73 1.2895 -3 3 4 73.52 2.49 1.2882 6 6 1 73.55 2.90 1.2878 0 0 4 73.67 1.43 1.2858 5 5 2 73.89 5.21 1.2826 -4 0 4 74.07 1.18 1.2800 -6 8 2 77.03 1.26 1.2379 4 2 3 77.31 2.52 1.2342 -2 14 1 79.31 9.41 1.2080 -5 11 2 80.10 2.36 1.1981 8 0 0 81.71 1.65 1.1786 -6 10 2 82.18 1.81 1.1730 -8 4 2 82.48 5.49 1.1694 2 0 4 83.58 1.07 1.1569 0 14 2 83.76 1.07 1.1548 4 6 3 83.81 2.37 1.1543 2 10 3 85.75 1.35 1.1331 3 9 3 85.81 2.72 1.1324 7 9 0 86.48 3.29 1.1254 -6 4 4 87.01 1.83 1.1198 5 3 3 87.15 1.56 1.1184 -7 7 3 88.32 1.35 1.1065 0 16 1 88.42 1.10 1.1056 -1 9 4 89.30 1.57 1.0970 3 1 4 89.85 1.18 1.0917 -2 16 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.