Hubeite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060964 Cooper M A, Hawthorne F C The Canadian Mineralogist 42 (2004) 825-834 The crystal structure of hubeite, a novel sorosilicate mineral CELL PARAMETERS: 9.9520 13.8770 6.5550 133.285 101.416 66.351 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.12336 0.89658 0.01858 0.940 0.576 Al 0.12336 0.89658 0.01858 0.040 0.576 Mg 0.12336 0.89658 0.01858 0.040 0.576 Mn 0.00897 0.29187 0.01555 0.870 0.742 Ca 0.00897 0.29187 0.01555 0.120 0.742 Ca 0.61932 0.36094 0.00460 1.000 0.861 Ca 0.19528 0.47015 0.06104 1.000 1.034 Si 0.89574 0.77879 0.56898 1.000 0.687 Si 0.75432 0.60786 0.52352 1.000 0.655 Si 0.40783 0.69102 0.55270 1.000 0.679 Si 0.18597 0.92302 0.57705 1.000 0.687 O 0.80640 0.94162 0.69740 1.000 0.884 O -0.01180 0.23117 0.23020 1.000 0.924 O 0.96920 0.66894 0.24700 1.000 0.995 O 0.76290 0.73150 0.55210 1.000 1.145 O 0.79620 0.46530 0.19290 1.000 0.971 O 0.84980 0.59500 0.73310 1.000 0.987 O 0.58080 0.65300 0.59990 1.000 1.326 O 0.39260 0.55596 0.24020 1.000 1.034 O 0.31550 0.74208 0.80540 1.000 0.916 O 0.35430 0.81830 0.54720 1.000 1.026 O 0.14780 0.84494 0.25630 1.000 0.900 O 0.08130 0.94486 0.77250 1.000 0.821 Oh 0.19380 0.07417 -0.27910 1.000 1.019 O 0.42800 0.25210 -0.17430 1.000 1.540 O 0.51370 0.01590 -0.26400 0.500 2.266 O 0.50800 0.04450 -0.12730 0.500 3.814 H 0.20500 0.07000 -0.43000 1.000 2.337 H 0.42500 0.19000 -0.37810 1.000 3.948 H 0.45600 0.17900 -0.16500 1.000 3.948 H 0.61170 -0.00300 -0.20400 1.000 3.948 H 0.45900 -0.02400 -0.24800 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 9.436864394 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.43 4.58 9.3769 0 1 0 9.77 100.00 9.0551 1 0 0 10.77 57.63 8.2179 1 1 0 15.15 1.47 5.8480 0 -2 1 15.17 2.03 5.8420 -1 -2 1 15.94 4.83 5.5615 -1 1 0 16.42 8.52 5.3975 -1 -1 1 17.78 14.44 4.9897 1 2 0 17.98 1.11 4.9342 1 -1 1 18.32 4.72 4.8431 2 1 0 18.72 7.20 4.7397 0 0 1 18.93 3.65 4.6885 0 2 0 19.25 3.05 4.6116 -1 -3 1 20.12 10.21 4.4142 1 0 1 21.63 1.09 4.1090 2 2 0 22.15 11.87 4.0129 -1 0 1 23.11 5.24 3.8479 -2 -1 1 24.41 9.78 3.6463 -1 2 0 24.82 9.78 3.5879 -2 1 0 25.35 1.18 3.5129 2 -1 1 25.59 3.10 3.4811 2 0 1 25.87 6.13 3.4439 1 1 1 26.17 7.84 3.4046 0 1 1 26.36 1.52 3.3808 -1 -4 1 27.95 1.37 3.1925 0 -3 2 28.01 21.43 3.1851 2 3 0 28.51 9.11 3.1309 0 -2 2 28.55 4.28 3.1266 2 -2 1 28.56 3.66 3.1256 0 3 0 28.59 2.43 3.1220 -3 -2 1 28.60 33.08 3.1207 3 2 0 28.62 7.09 3.1190 -3 -3 1 28.80 11.51 3.0998 -2 0 1 28.92 28.70 3.0877 -1 -4 2 29.18 8.50 3.0606 2 1 1 29.28 4.86 3.0505 -1 -2 2 29.60 3.25 3.0184 3 0 0 29.99 10.33 2.9799 -1 1 1 30.43 13.37 2.9376 -2 -3 2 30.57 12.60 2.9240 0 -4 2 30.61 2.89 2.9210 -2 -4 2 31.10 17.28 2.8753 1 -2 2 31.74 4.61 2.8192 1 -3 2 32.11 10.06 2.7879 0 -1 2 32.19 47.63 2.7807 -2 2 0 32.69 34.15 2.7393 3 3 0 33.20 3.37 2.6987 -2 -2 2 33.25 24.27 2.6947 -1 -5 2 33.54 3.64 2.6721 1 2 1 33.63 3.34 2.6646 -1 3 0 33.69 5.11 2.6606 -2 -5 2 33.88 4.37 2.6456 -1 -1 2 34.30 6.12 2.6144 2 -3 1 34.43 10.60 2.6045 -3 1 0 34.84 2.31 2.5754 0 2 1 35.19 3.67 2.5505 2 2 1 35.21 1.28 2.5490 -3 -4 2 35.75 3.77 2.5114 0 -5 2 35.82 2.00 2.5069 1 4 0 36.00 3.97 2.4949 2 4 0 36.08 6.75 2.4895 -3 -3 2 36.42 8.12 2.4671 2 -2 2 37.45 1.27 2.4013 2 -1 2 37.67 4.32 2.3877 3 -2 1 37.72 1.21 2.3848 -4 -2 1 37.84 1.05 2.3774 0 -5 1 37.95 1.61 2.3708 2 -3 2 37.97 6.67 2.3699 0 0 2 38.34 3.91 2.3476 -4 -4 1 38.90 2.35 2.3150 3 4 0 39.44 2.12 2.2849 -3 -2 2 39.46 4.06 2.2834 3 2 1 39.52 2.36 2.2801 4 3 0 39.82 1.33 2.2638 4 0 0 41.09 1.36 2.1965 -3 -6 2 41.15 9.04 2.1936 -3 2 0 41.51 2.95 2.1754 -1 -4 3 41.76 13.33 2.1629 -1 -5 3 41.89 1.36 2.1566 -4 -4 2 42.19 2.04 2.1418 0 -4 3 42.67 3.95 2.1190 -2 -5 3 42.74 3.01 2.1154 2 3 1 43.01 2.47 2.1032 -2 -6 1 43.30 1.78 2.0896 -2 -4 3 43.32 3.69 2.0887 0 -5 3 43.60 1.06 2.0760 3 -2 2 44.05 4.59 2.0556 -1 -6 1 44.08 2.42 2.0545 4 4 0 44.29 1.59 2.0449 -2 -6 3 44.81 2.17 2.0225 -3 -1 2 44.90 14.37 2.0187 -2 2 1 45.43 1.88 1.9966 -4 -6 2 45.60 5.51 1.9892 1 5 0 45.61 17.26 1.9890 3 3 1 45.75 1.02 1.9832 4 2 1 46.07 2.50 1.9701 -2 -7 2 47.38 1.51 1.9188 -1 -7 2 47.46 13.46 1.9158 5 1 0 47.50 1.08 1.9142 4 -2 1 47.54 1.15 1.9125 2 -5 2 47.86 5.01 1.9004 1 -6 2 48.54 2.37 1.8754 0 5 0 49.43 1.19 1.8439 -3 -7 3 50.18 1.38 1.8180 2 -5 1 50.21 10.42 1.8170 -4 -7 2 50.39 5.31 1.8110 5 0 0 50.74 2.54 1.7992 -3 -3 3 51.15 2.54 1.7859 -5 -1 1 51.30 4.83 1.7808 2 -2 3 51.75 3.23 1.7666 5 1 1 51.78 2.87 1.7654 0 -1 3 52.51 4.05 1.7427 -3 2 1 52.94 1.27 1.7295 -4 -7 3 53.22 3.91 1.7211 -4 -4 3 53.48 1.05 1.7134 -5 -6 1 54.04 1.38 1.6969 5 -1 1 54.28 1.30 1.6899 -2 3 1 54.71 1.63 1.6777 2 -6 2 55.28 3.53 1.6618 -5 -7 2 55.70 3.02 1.6503 4 1 2 55.72 2.26 1.6498 3 -5 2 55.85 1.88 1.6461 1 6 0 55.93 2.28 1.6441 3 2 2 56.15 3.73 1.6380 1 -7 2 56.23 1.70 1.6360 -1 -6 4 56.52 6.55 1.6282 1 -7 3 56.56 2.02 1.6272 3 -2 3 56.56 1.23 1.6272 -4 -8 2 56.64 3.60 1.6249 -4 -8 3 56.65 7.60 1.6247 -1 -5 4 56.86 3.36 1.6192 4 4 1 57.09 3.01 1.6134 -4 -3 3 57.40 1.10 1.6054 -2 -7 4 57.66 1.32 1.5988 -1 -7 4 58.00 3.09 1.5902 -6 -2 1 58.31 2.05 1.5823 -6 -5 2 59.01 1.36 1.5654 0 -4 4 59.03 2.71 1.5648 3 -1 3 59.09 2.90 1.5633 4 -4 2 59.19 1.32 1.5610 -6 -4 2 59.25 1.22 1.5595 -6 -6 2 59.84 1.69 1.5457 -3 1 2 59.85 1.07 1.5454 4 -4 1 60.65 1.39 1.5268 -1 0 3 61.31 1.00 1.5121 2 3 2 61.32 1.28 1.5118 -4 2 1 61.54 1.30 1.5068 6 1 1 61.79 2.12 1.5014 -5 -1 2 61.80 7.38 1.5012 1 5 1 61.83 1.48 1.5006 -6 -3 2 61.84 2.07 1.5002 -6 -1 1 61.90 1.59 1.4991 -3 -8 1 62.32 1.07 1.4899 -2 2 2 62.38 1.95 1.4887 6 0 1 62.46 2.27 1.4868 6 2 1 62.55 1.14 1.4849 -4 -2 3 62.84 2.71 1.4788 1 -7 1 62.85 1.41 1.4786 5 1 2 62.90 1.27 1.4776 3 -6 2 62.97 1.77 1.4760 2 -7 3 63.04 1.48 1.4746 2 -7 2 63.48 2.96 1.4655 -4 -8 1 64.61 2.23 1.4425 5 -3 2 64.62 2.39 1.4422 0 5 1 64.70 1.34 1.4408 -2 0 3 64.85 1.46 1.4377 -5 -3 3 64.86 1.31 1.4376 2 -4 4 65.16 1.32 1.4316 -6 -7 3 65.22 2.81 1.4305 4 -4 3 65.42 1.17 1.4266 1 -8 2 67.35 1.21 1.3904 -4 4 0 67.76 2.38 1.3830 1 -2 4 68.18 1.34 1.3754 1 -8 4 69.17 1.11 1.3581 -1 5 1 69.42 3.22 1.3539 -3 -3 4 70.13 4.76 1.3419 2 -2 4 70.33 1.11 1.3385 5 -4 1 70.84 1.23 1.3302 3 -7 3 71.15 1.24 1.3252 1 4 2 71.29 1.93 1.3228 -2 -2 4 72.27 1.14 1.3074 5 -3 3 73.42 2.69 1.2896 -7 -7 3 74.56 1.83 1.2728 5 -4 3 75.68 1.02 1.2566 -7 -5 3 76.63 1.35 1.2435 7 -1 1 76.73 1.45 1.2421 -8 -4 1 76.86 1.21 1.2403 -8 -5 1 77.36 1.10 1.2336 4 -4 4 81.17 1.69 1.1849 0 0 4 84.81 1.26 1.1432 8 3 1 86.02 1.04 1.1302 -7 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.