Magnesiocarpholite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140873 Fuchs Y, Mellini M, Memmi I European Journal of Mineralogy 13 (2001) 533-543 Crystal-chemistry of magnesiocarpholite: controversial X-ray diffraction, Mossbauer, FTIR and Raman results Locality: Monte Leoni _database_code_amcsd 0006871 CELL PARAMETERS: 13.7950 20.2340 5.1100 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Ccca ATOM X Y Z OCCUPANCY ISO(B) K 0.00000 0.75000 0.25000 0.004 0.790 Mg 0.00000 0.87524 0.75000 0.650 0.576 Fe 0.00000 0.87524 0.75000 0.350 0.576 Al 0.19117 0.75000 0.75000 0.990 0.442 Al 0.00000 0.96128 0.25000 0.990 0.418 Si 0.19351 0.87978 0.41670 1.000 0.379 O 0.20620 0.79982 0.43130 1.000 0.545 O 0.08032 0.89928 0.40980 1.000 0.576 O 0.24835 0.91283 0.67080 1.000 0.616 Oh 0.09982 0.80994 0.87670 0.990 0.797 F 0.09982 0.80994 0.87670 0.030 0.797 Oh 0.06814 0.96580 0.92780 0.990 0.561 F 0.06814 0.96580 0.92780 0.030 0.561 H -0.90000 0.80100 0.49500 0.990 5.369 H 0.12900 0.95900 0.92500 0.990 2.448 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 18 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 10.69887891 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.74 1.15 10.1170 0 2 0 12.83 2.48 6.8975 2 0 0 15.55 100.00 5.6990 2 2 0 17.53 32.00 5.0585 0 4 0 19.03 25.61 4.6628 1 1 1 21.79 2.04 4.0791 2 4 0 22.76 7.69 3.9063 1 3 1 23.38 25.81 3.8046 2 2 1 25.83 15.25 3.4488 4 0 0 26.43 7.82 3.3723 0 6 0 26.45 2.80 3.3704 3 1 1 27.32 6.63 3.2643 4 2 0 28.88 6.94 3.0918 1 5 1 29.29 20.40 3.0489 3 3 1 29.48 12.42 3.0296 2 6 0 31.39 5.11 2.8495 4 4 0 32.55 25.21 2.7509 4 2 1 34.34 39.65 2.6113 3 5 1 34.41 27.76 2.6060 2 6 1 35.49 2.21 2.5292 0 8 0 36.02 11.31 2.4931 1 1 2 36.09 2.62 2.4887 4 4 1 37.29 2.93 2.4112 4 6 0 37.54 4.19 2.3959 2 0 2 38.23 13.98 2.3543 1 3 2 40.64 11.93 2.2199 3 1 2 40.89 6.76 2.2072 3 7 1 41.41 2.44 2.1806 4 6 1 41.71 7.87 2.1653 2 4 2 41.95 10.65 2.1535 2 8 1 42.35 1.09 2.1344 1 5 2 44.11 10.73 2.0531 6 2 1 44.11 8.54 2.0530 4 0 2 44.42 2.02 2.0396 4 8 0 44.49 1.80 2.0365 0 6 2 44.79 2.26 2.0234 0 10 0 45.06 3.80 2.0120 4 2 2 46.50 3.76 1.9532 2 6 2 46.79 2.29 1.9416 2 10 0 46.91 3.46 1.9369 6 4 1 47.81 1.69 1.9023 4 4 2 49.00 19.17 1.8590 5 7 1 49.80 1.30 1.8312 7 1 1 50.27 1.10 1.8150 2 10 1 50.79 1.13 1.7975 0 8 2 51.52 2.08 1.7740 7 3 1 51.72 2.36 1.7673 3 7 2 53.63 4.04 1.7091 6 0 2 53.89 6.49 1.7013 6 8 0 53.90 1.08 1.7010 5 5 2 54.41 4.05 1.6862 0 12 0 54.47 2.43 1.6846 1 1 3 54.79 2.53 1.6753 1 9 2 54.84 9.35 1.6740 7 5 1 55.65 4.45 1.6515 4 10 1 55.72 1.16 1.6495 5 9 1 56.15 2.37 1.6379 2 12 0 56.84 5.26 1.6198 3 11 1 57.06 1.98 1.6142 6 8 1 57.91 3.00 1.5923 3 1 3 58.16 2.31 1.5862 0 10 2 59.24 5.07 1.5599 1 5 3 59.41 1.26 1.5558 7 1 2 59.59 5.60 1.5514 7 7 1 61.00 2.60 1.5189 6 10 0 62.51 2.33 1.4857 3 5 3 63.45 2.44 1.4661 5 11 1 63.78 14.22 1.4593 1 7 3 63.94 2.62 1.4560 7 5 2 64.45 10.05 1.4457 5 1 3 64.47 3.06 1.4453 0 14 0 65.28 4.34 1.4293 8 0 2 65.52 1.31 1.4248 8 8 0 65.77 1.86 1.4199 3 11 2 65.94 2.88 1.4165 3 13 1 66.01 3.10 1.4153 8 2 2 67.92 2.89 1.3801 9 5 1 67.95 4.10 1.3795 10 0 0 67.98 9.08 1.3789 2 12 2 68.18 3.55 1.3755 8 4 2 68.80 1.58 1.3645 5 5 3 69.08 2.12 1.3597 6 12 0 71.28 5.25 1.3231 1 13 2 72.00 4.62 1.3116 9 1 2 72.16 1.40 1.3090 9 7 1 72.38 1.17 1.3056 6 10 2 72.71 1.29 1.3004 7 11 1 73.03 2.13 1.2956 5 7 3 73.39 1.54 1.2901 9 3 2 73.41 3.10 1.2898 4 14 1 74.78 2.84 1.2696 1 1 4 76.98 1.42 1.2387 10 6 1 78.45 1.58 1.2191 2 4 4 79.07 1.01 1.2111 10 8 0 80.11 1.06 1.1980 4 0 4 80.76 1.68 1.1900 6 14 1 83.73 1.65 1.1551 1 17 1 85.25 1.37 1.1384 5 11 3 85.59 1.24 1.1347 9 9 2 87.32 1.74 1.1167 6 0 4 87.94 1.08 1.1104 11 3 2 88.17 1.32 1.1081 6 16 0 88.62 1.02 1.1036 6 14 2 89.99 3.95 1.0903 8 12 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.