Petedunnite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R070207 Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K Physics and Chemistry of Minerals 32 (2005) 552-563 Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6) solid solution series by X-ray single crystal diffraction Sample: pd9_1b CELL PARAMETERS: 9.7600 8.9600 5.2230 90.000 105.570 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.30002 0.25000 1.000 0.813 Zn 0.00000 0.90578 0.25000 1.000 0.655 Si 0.28641 0.09253 0.22926 1.000 0.507 O 0.11631 0.08909 0.14432 1.000 0.611 O 0.36023 0.24824 0.32158 1.000 0.769 O 0.34991 0.01895 0.99359 1.000 0.700 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: 23.14663252 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.65 38.36 6.4863 1 1 0 18.88 15.94 4.7009 2 0 0 19.82 6.42 4.4800 0 2 0 20.24 4.56 4.3885 -1 1 1 24.31 1.19 3.6607 1 1 1 27.50 5.74 3.2431 2 2 0 29.89 100.00 2.9896 -2 2 1 30.21 40.00 2.9582 3 1 0 30.94 6.60 2.8900 -3 1 1 34.93 37.39 2.5686 -1 3 1 35.60 47.27 2.5216 2 2 1 35.69 39.33 2.5157 0 0 2 35.82 2.97 2.5072 -1 1 2 37.55 2.04 2.3955 1 3 1 38.29 4.25 2.3505 4 0 0 39.04 2.97 2.3074 3 1 1 40.26 1.41 2.2400 0 4 0 40.77 1.93 2.2130 -3 1 2 40.80 14.68 2.2114 1 1 2 41.15 1.90 2.1935 0 2 2 41.78 3.18 2.1621 3 3 0 42.33 24.55 2.1350 -3 3 1 42.89 14.96 2.1085 -4 2 1 44.26 3.44 2.0464 0 4 1 45.17 13.59 2.0071 -4 0 2 45.22 10.07 2.0054 2 0 2 46.17 2.45 1.9660 -1 3 2 46.42 2.57 1.9561 -2 4 1 47.97 1.68 1.8965 -5 1 1 48.83 6.64 1.8651 3 3 1 50.55 2.28 1.8055 2 4 1 51.34 4.10 1.7797 4 2 1 51.95 16.18 1.7603 1 5 0 53.46 2.51 1.7140 3 1 2 54.88 5.96 1.6729 0 4 2 55.74 1.04 1.6492 -3 1 3 56.56 14.38 1.6272 -5 3 1 56.77 5.66 1.6216 4 4 0 56.95 16.12 1.6169 -2 2 3 58.79 1.46 1.5707 0 2 3 58.94 4.78 1.5670 6 0 0 59.41 6.69 1.5556 3 5 0 60.62 4.19 1.5277 -6 2 1 60.66 5.51 1.5266 -6 0 2 60.72 6.30 1.5253 4 0 2 61.89 12.82 1.4992 -1 3 3 62.16 4.88 1.4933 0 6 0 62.30 2.20 1.4904 -4 2 3 62.90 1.50 1.4776 -1 5 2 63.61 2.16 1.4628 -3 3 3 64.54 1.32 1.4439 4 2 2 64.61 1.03 1.4425 -5 1 3 65.41 15.65 1.4269 5 3 1 66.30 8.99 1.4098 -3 5 2 66.32 5.80 1.4094 1 5 2 67.03 1.39 1.3962 1 3 3 67.45 5.06 1.3885 2 2 3 68.43 1.78 1.3710 -2 4 3 70.80 4.68 1.3308 6 2 1 70.89 6.13 1.3293 -7 1 2 70.96 2.06 1.3283 7 1 0 71.92 4.17 1.3128 -5 3 3 73.79 5.92 1.2841 0 6 2 74.05 3.79 1.2802 -3 1 4 75.39 1.46 1.2608 4 4 2 75.56 2.07 1.2584 -4 0 4 75.60 3.15 1.2578 0 0 4 76.11 6.86 1.2507 3 5 2 76.84 1.85 1.2405 -1 7 1 78.43 2.53 1.2194 1 7 1 81.89 1.34 1.1764 -8 2 1 81.99 1.90 1.1752 8 0 0 84.93 2.80 1.1419 -6 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.