Zunyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050553 Louisnathan S J, Gibbs G V American Mineralogist 57 (1972) 1089-1108 Aluminium-silicon distribution in zunyite CELL PARAMETERS: 13.8690 13.8690 13.8690 90.000 90.000 90.000 SPACE GROUP: F-43m ATOM X Y Z OCCUPANCY ISO(B) Si 0.25000 0.25000 0.25000 1.000 0.140 Al 0.75000 0.75000 0.75000 1.000 0.260 Si 0.11430 0.11430 0.11430 1.000 0.130 Al 0.08540 0.08540 0.76690 1.000 0.310 O 0.82500 0.82500 0.82500 1.000 0.460 O 0.18220 0.18220 0.18220 1.000 0.800 O 0.28000 0.00000 0.00000 1.000 0.790 H 0.32000 0.00000 0.00000 1.000 4.600 OH 0.17830 0.17830 0.54540 0.680 0.250 F 0.17830 0.17830 0.54540 0.320 0.250 O 0.13770 0.13770 0.00130 1.000 0.410 Cl 0.50000 0.50000 0.50000 1.000 0.630 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 11.30177460 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.05 96.67 8.0073 1 1 1 12.77 3.81 6.9345 2 0 0 18.09 2.24 4.9034 2 2 0 21.25 87.19 4.1817 3 1 1 22.20 49.79 4.0036 2 2 2 28.04 14.17 3.1818 3 3 1 31.60 38.91 2.8310 4 2 2 33.58 42.88 2.6691 5 1 1 33.58 57.12 2.6691 3 3 3 36.65 8.46 2.4517 4 4 0 38.40 5.85 2.3443 5 3 1 41.16 1.79 2.1929 6 2 0 42.75 20.09 2.1150 5 3 3 43.27 4.51 2.0908 6 2 2 45.30 26.57 2.0018 4 4 4 46.78 1.50 1.9420 7 1 1 46.78 7.38 1.9420 5 5 1 49.16 14.52 1.8533 6 4 2 50.55 1.26 1.8056 7 3 1 50.55 12.76 1.8056 5 5 3 52.81 1.21 1.7336 8 0 0 54.13 2.59 1.6944 7 3 3 54.56 6.29 1.6819 8 2 0 56.28 3.67 1.6345 8 2 2 56.28 41.55 1.6345 6 6 0 57.55 4.64 1.6015 7 5 1 57.55 1.05 1.6015 5 5 5 57.97 7.18 1.5909 6 6 2 60.85 10.23 1.5223 7 5 3 60.85 4.47 1.5223 9 1 1 61.25 7.17 1.5132 8 4 2 64.05 8.58 1.4539 9 3 1 66.00 9.72 1.4155 8 4 4 67.16 10.31 1.3939 7 7 1 67.16 10.03 1.3939 9 3 3 67.54 1.56 1.3869 8 6 0 69.06 4.79 1.3600 8 6 2 70.20 13.84 1.3408 9 5 1 70.57 2.40 1.3345 6 6 6 70.57 2.62 1.3345 10 2 2 75.02 8.97 1.2661 10 4 2 76.12 1.43 1.2505 7 7 5 76.12 3.34 1.2505 11 1 1 77.94 8.58 1.2259 8 8 0 79.02 2.18 1.2117 9 7 1 79.02 3.08 1.2117 11 3 1 79.38 1.69 1.2071 8 8 2 81.89 7.76 1.1764 11 3 3 82.25 1.27 1.1721 10 6 2 83.68 2.14 1.1558 12 0 0 86.52 2.88 1.1249 12 2 2 86.52 1.29 1.1249 10 6 4 89.35 1.90 1.0964 12 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.