Diopside Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090046 Raudsepp M, Hawthorne F C, Turnock A C American Mineralogist 75 (1990) 1274-1281 Crystal chemistry of synthetic pyroxenes on the join CaNiSi2O6-CaMgSi2O6 (diopside): A Rietveld refinement study sample Ni100, CaNiSi2O6 CELL PARAMETERS: 9.7740 8.9370 5.2660 90.000 105.790 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ni 0.00000 0.90870 0.25000 1.000 0.370 Ca 0.00000 0.29830 0.25000 1.000 0.635 Si 0.28660 0.09240 0.22520 1.000 0.349 O 0.11570 0.08490 0.14030 1.000 0.510 O 0.35780 0.25400 0.32300 1.000 0.650 O 0.35030 0.02030 0.99210 1.000 0.560 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 20.10238574 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.67 38.86 6.4786 1 1 0 18.87 13.78 4.7026 2 0 0 19.87 7.92 4.4685 0 2 0 20.12 3.50 4.4129 -1 1 1 27.54 6.14 3.2393 2 2 0 29.82 100.00 2.9960 -2 2 1 30.21 41.33 2.9583 3 1 0 30.84 9.99 2.8994 -3 1 1 34.92 42.60 2.5691 -1 3 1 35.43 41.47 2.5336 0 0 2 35.54 2.11 2.5257 -1 1 2 35.58 49.68 2.5231 2 2 1 37.56 1.45 2.3949 1 3 1 38.28 4.08 2.3513 4 0 0 39.00 4.55 2.3096 3 1 1 40.50 1.84 2.2276 -3 1 2 40.59 16.68 2.2225 1 1 2 40.95 2.32 2.2040 0 2 2 41.83 4.64 2.1595 3 3 0 42.31 26.23 2.1363 -3 3 1 42.82 14.57 2.1118 -4 2 1 44.31 4.89 2.0444 0 4 1 44.89 14.88 2.0191 -4 0 2 45.03 10.62 2.0134 2 0 2 46.00 3.50 1.9728 -1 3 2 46.45 3.26 1.9550 -2 4 1 47.87 1.71 1.9001 -5 1 1 48.84 6.98 1.8646 3 3 1 50.18 1.23 1.8179 1 3 2 50.60 2.43 1.8038 2 4 1 51.33 3.23 1.7801 4 2 1 52.08 15.40 1.7560 1 5 0 53.30 2.44 1.7186 3 1 2 54.42 1.29 1.6859 -1 5 1 54.78 5.30 1.6758 0 4 2 55.27 1.65 1.6621 -3 1 3 56.52 15.32 1.6283 -5 3 1 56.53 16.19 1.6280 -2 2 3 56.85 5.45 1.6197 4 4 0 58.41 1.47 1.5800 0 2 3 58.92 5.23 1.5675 6 0 0 59.54 7.64 1.5528 3 5 0 60.40 6.41 1.5326 -6 0 2 60.54 4.21 1.5295 -6 2 1 60.58 7.14 1.5285 4 0 2 61.53 15.49 1.5072 -1 3 3 61.85 2.36 1.5000 -4 2 3 62.34 5.71 1.4895 0 6 0 62.84 1.24 1.4788 -1 5 2 63.21 1.90 1.4710 -3 3 3 64.14 1.09 1.4519 -5 1 3 64.42 1.62 1.4463 4 2 2 65.42 17.35 1.4266 5 3 1 66.22 10.59 1.4114 -3 5 2 66.28 5.73 1.4101 1 5 2 66.72 1.36 1.4020 1 3 3 67.13 5.65 1.3944 2 2 3 68.10 2.28 1.3768 -2 4 3 70.64 6.94 1.3335 -7 1 2 70.79 4.99 1.3309 6 2 1 70.93 2.23 1.3287 7 1 0 71.51 4.57 1.3193 -5 3 3 73.36 4.56 1.2906 -3 1 4 73.79 6.66 1.2840 0 6 2 74.84 2.18 1.2687 -4 0 4 74.97 3.34 1.2668 0 0 4 75.34 1.44 1.2615 4 4 2 76.09 7.29 1.2509 3 5 2 77.02 1.65 1.2381 -1 7 1 78.61 2.49 1.2170 1 7 1 81.79 1.45 1.1775 -8 2 1 81.95 2.01 1.1756 8 0 0 84.18 3.30 1.1501 -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.