Gotzenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141182 Bellezza M, Merlino S, Perchiazzi N European Journal of Mineralogy 16 (2004) 957-969 Chemical and structural study of the Zr,Ti-disilicates in the venanzite from Pian di Celle, Umbria, Italy Locality: Pian di Celle, Umbria, Italy _database_code_amcsd 0007084 CELL PARAMETERS: 9.5890 7.3000 5.7210 89.820 100.890 101.220 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.63220 0.90960 0.22180 0.860 1.026 Zr 0.63220 0.90960 0.22180 0.140 1.026 Ca 0.63450 0.40780 0.21940 1.000 0.869 Ca 0.99350 0.24210 0.49600 0.680 1.421 Na 0.99350 0.24210 0.49600 0.320 1.421 Ca 0.00000 0.50000 0.00000 0.580 1.974 Na 0.00000 0.50000 0.00000 0.420 1.974 Ti 0.00000 0.00000 0.00000 0.980 1.421 Si 0.71790 0.65290 0.74780 1.000 0.947 Si 0.72290 0.21320 0.75100 1.000 1.263 O 0.75920 0.44240 0.78990 1.000 1.895 O 0.61470 0.66890 0.93390 1.000 1.342 O 0.61810 0.14070 0.93140 1.000 1.263 O 0.64670 0.66480 0.47640 1.000 1.658 O 0.67060 0.16640 0.47550 1.000 2.132 O 0.87910 0.78060 0.81840 1.000 1.737 O 0.88480 0.17220 0.83070 1.000 1.816 F 0.88880 0.47570 0.30590 1.000 1.500 F 0.88560 0.96880 0.26350 1.000 2.211 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 6 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 8.321801590 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.58 9.67 9.2308 1 0 0 15.78 10.01 5.6146 0 0 1 17.11 4.08 5.1817 1 1 0 20.03 1.64 4.4338 1 0 1 20.12 1.45 4.4136 -1 1 1 20.44 3.75 4.3442 0 1 1 20.74 3.35 4.2831 -2 1 0 22.26 6.55 3.9944 1 -1 1 22.47 22.04 3.9575 -2 0 1 24.07 1.84 3.6973 -2 1 1 24.89 2.44 3.5780 1 1 1 24.94 5.43 3.5707 2 1 0 27.27 4.01 3.2706 2 0 1 27.28 3.26 3.2686 -2 -1 1 28.38 1.77 3.1446 -2 2 0 28.48 1.17 3.1341 1 2 0 29.02 83.29 3.0769 3 0 0 29.03 12.71 3.0762 -1 2 1 29.12 10.54 3.0663 0 -2 1 29.24 1.05 3.0541 -3 1 0 30.08 94.03 2.9708 0 2 1 30.11 100.00 2.9677 1 -2 1 30.33 28.61 2.9473 -3 0 1 30.77 2.07 2.9057 -3 1 1 31.48 20.60 2.8420 -1 0 2 31.88 11.80 2.8073 0 0 2 34.04 8.22 2.6334 2 -2 1 34.04 46.31 2.6334 -2 0 2 34.07 8.34 2.6315 1 2 1 34.49 1.78 2.6007 -3 2 0 34.62 1.78 2.5908 2 2 0 35.15 1.63 2.5528 1 0 2 35.37 1.03 2.5380 -2 1 2 35.87 16.41 2.5033 3 0 1 36.02 15.70 2.4936 -3 2 1 36.20 14.14 2.4814 -2 -2 1 38.55 1.76 2.3352 -4 1 0 39.03 5.56 2.3077 4 0 0 39.06 5.54 2.3059 -3 0 2 40.01 9.61 2.2536 -1 2 2 40.13 9.11 2.2470 0 -2 2 40.16 2.22 2.2455 3 -2 1 40.23 2.37 2.2417 2 2 1 40.70 7.17 2.2169 2 0 2 40.89 9.34 2.2068 -2 2 2 40.90 1.00 2.2063 1 3 0 41.06 10.17 2.1983 -1 -2 2 42.20 2.98 2.1416 -4 2 0 42.36 2.65 2.1338 3 2 0 44.11 5.29 2.0531 -3 2 2 44.31 4.98 2.0443 -2 -2 2 45.39 2.46 1.9981 1 2 2 45.41 1.80 1.9972 2 -2 2 45.86 7.45 1.9787 -4 0 2 47.69 1.23 1.9069 -1 0 3 47.78 28.42 1.9037 4 -2 1 47.88 28.74 1.8999 3 2 1 48.65 2.89 1.8715 0 0 3 48.88 12.08 1.8631 -5 0 1 49.54 1.06 1.8400 -4 -1 2 49.98 42.47 1.8250 -1 4 0 50.82 4.40 1.7965 -5 2 1 50.87 1.02 1.7951 2 3 1 51.03 6.85 1.7896 3 -2 2 51.04 4.18 1.7893 -4 -2 1 51.05 6.50 1.7890 2 2 2 52.10 3.43 1.7556 -3 0 3 52.82 1.77 1.7332 2 -3 2 53.95 4.89 1.6995 -5 0 2 54.40 11.87 1.6865 -1 2 3 54.49 7.39 1.6840 -2 2 3 54.54 11.26 1.6827 0 -2 3 54.66 7.80 1.6792 -1 -2 3 55.28 2.05 1.6617 5 0 1 56.05 5.26 1.6408 -5 2 2 56.25 3.29 1.6353 4 0 2 56.29 5.41 1.6343 -4 -2 2 56.50 1.85 1.6289 2 0 3 58.14 5.17 1.5866 4 -2 2 58.20 5.08 1.5853 3 2 2 58.72 8.42 1.5723 -4 4 0 58.94 7.82 1.5670 2 4 0 59.14 4.64 1.5622 -6 0 1 59.44 2.76 1.5550 -4 4 1 59.73 2.52 1.5482 -2 -4 1 59.92 4.10 1.5438 -6 2 1 59.95 2.06 1.5431 1 2 3 60.00 1.98 1.5418 2 -2 3 60.15 3.86 1.5384 -5 -2 1 60.16 2.31 1.5381 -2 4 2 60.35 4.04 1.5338 -4 2 3 60.38 1.88 1.5332 0 -4 2 60.58 4.02 1.5285 -3 -2 3 60.64 1.76 1.5271 -6 2 0 60.84 1.85 1.5226 5 2 0 61.71 4.13 1.5031 -3 4 2 62.00 3.93 1.4969 -1 -4 2 62.60 1.26 1.4839 2 -4 2 62.88 6.20 1.4779 3 0 3 62.97 2.97 1.4761 4 -4 1 63.10 2.63 1.4733 2 4 1 63.64 2.86 1.4621 -5 0 3 64.10 3.74 1.4528 -6 2 2 64.35 3.68 1.4476 -5 -2 2 65.27 1.45 1.4295 2 2 3 65.29 1.51 1.4291 3 -2 3 65.65 2.07 1.4222 5 0 2 65.71 3.46 1.4210 -2 0 4 65.97 1.49 1.4161 6 0 1 66.34 1.17 1.4090 1 4 2 66.34 1.43 1.4090 3 -4 2 66.63 7.79 1.4036 0 0 4 67.86 5.54 1.3811 -3 0 4 69.94 1.58 1.3450 -7 2 1 69.95 1.37 1.3448 -5 4 2 70.19 1.59 1.3409 -6 -2 1 70.35 1.32 1.3382 -3 -4 2 71.52 1.21 1.3192 -6 0 3 72.31 2.84 1.3068 -6 4 1 72.70 2.88 1.3007 -4 -4 1 74.31 1.73 1.2764 2 0 4 75.99 1.85 1.2523 6 -2 2 76.04 1.83 1.2517 6 0 2 76.10 1.90 1.2507 5 2 2 76.39 1.03 1.2468 -6 4 2 80.48 1.30 1.1934 3 0 4 81.27 2.49 1.1838 -1 6 1 81.32 2.47 1.1832 2 -6 1 81.96 1.69 1.1756 -8 0 1 83.85 3.35 1.1538 8 0 0 83.92 2.21 1.1530 -6 0 4 84.32 1.89 1.1486 2 4 3 84.32 2.17 1.1485 4 -4 3 84.75 1.16 1.1438 -6 4 3 85.25 1.16 1.1384 -4 -4 3 86.72 1.31 1.1229 7 -2 2 86.85 1.15 1.1215 6 2 2 87.59 2.49 1.1139 -1 4 4 87.84 2.67 1.1114 1 -4 4 88.64 2.26 1.1034 -4 4 4 89.08 2.12 1.0991 -2 -4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.