Pyroxene Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110130 Smyth J R, Ito J American Mineralogist 62 (1977) 1252-1257 The synthesis and crystal structure of a magnesium-lithium-scandium protopyroxene _database_code_amcsd 0000608 CELL PARAMETERS: 9.6100 8.7780 5.2660 90.000 90.000 90.000 SPACE GROUP: Pbcn ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.09940 0.75000 0.700 0.548 Sc 0.00000 0.09940 0.75000 0.300 0.548 Mg 0.00000 0.26390 0.25000 0.700 0.950 Li 0.00000 0.26390 0.25000 0.300 0.950 Si 0.29350 0.09000 0.07400 1.000 0.465 O 0.11990 0.09080 0.08050 1.000 0.466 O 0.37360 0.25040 0.07100 1.000 0.802 O 0.34930 0.98310 0.30450 1.000 0.729 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: 11.48800857 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.66 9.27 6.4812 1 1 0 18.46 1.51 4.8050 2 0 0 20.23 12.25 4.3890 0 2 0 21.75 1.01 4.0870 1 1 1 27.10 23.39 3.2906 2 1 1 27.52 18.77 3.2406 2 2 0 28.05 100.00 3.1814 1 2 1 29.69 52.99 3.0092 3 1 0 31.97 4.92 2.7991 1 3 0 32.44 38.18 2.7599 2 2 1 34.32 2.03 2.6127 3 1 1 35.35 25.13 2.5394 1 0 2 36.35 8.79 2.4717 1 3 1 38.78 1.08 2.3223 3 2 1 39.01 22.54 2.3091 2 0 2 39.93 6.10 2.2578 2 3 1 40.39 3.83 2.2331 2 1 2 41.81 1.73 2.1604 3 3 0 42.63 5.26 2.1210 4 1 1 45.37 18.41 1.9987 3 3 1 45.78 16.70 1.9821 1 4 1 45.79 6.19 1.9816 3 1 2 46.41 4.98 1.9566 4 2 1 47.40 1.34 1.9179 1 3 2 48.49 4.55 1.8775 5 1 0 48.79 2.71 1.8666 2 4 1 49.38 2.93 1.8455 3 2 2 50.34 1.01 1.8126 2 3 2 51.49 4.68 1.7747 4 0 2 52.24 8.63 1.7511 4 3 1 52.61 2.40 1.7395 4 1 2 53.02 5.85 1.7270 1 5 0 54.43 1.14 1.6858 0 4 2 55.33 3.97 1.6604 1 4 2 55.88 5.35 1.6453 4 2 2 56.46 17.38 1.6298 0 2 3 56.82 3.76 1.6203 4 4 0 57.54 3.37 1.6017 6 0 0 57.98 2.41 1.5907 2 4 2 58.67 2.17 1.5736 2 5 1 60.10 1.82 1.5395 3 5 0 60.23 18.29 1.5365 5 3 1 60.57 8.19 1.5287 5 1 2 61.12 2.19 1.5162 3 1 3 62.45 8.71 1.4871 1 3 3 63.57 1.58 1.4635 5 2 2 63.60 7.56 1.4630 0 6 0 64.40 2.43 1.4467 6 2 1 64.53 3.99 1.4441 1 5 2 68.44 4.78 1.3708 0 4 3 68.58 2.93 1.3684 6 0 2 68.93 4.86 1.3623 3 3 3 69.21 12.36 1.3575 6 3 1 69.27 2.32 1.3564 7 1 0 69.53 6.03 1.3520 6 1 2 69.72 1.29 1.3488 4 2 3 72.46 6.69 1.3043 1 0 4 74.77 1.96 1.2697 2 0 4 74.91 7.03 1.2677 1 6 2 76.14 1.02 1.2503 1 2 4 76.29 2.57 1.2481 4 5 2 77.19 5.28 1.2358 2 6 2 77.54 1.17 1.2311 1 5 3 81.16 1.76 1.1851 5 3 3 83.04 5.09 1.1629 5 5 2 84.67 2.55 1.1447 4 1 4 86.14 2.59 1.1289 4 6 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.