Enstatite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120174 Yang H, Ghose S American Mineralogist 80 (1995) 9-20 A transitional structural state and anomalous Fe-Mg order-disorder in Mg-rich orthopyroxene, (Mg0.75Fe0.25)2Si2O6 T = 296 K _database_code_amcsd 0001693 CELL PARAMETERS: 18.2770 8.8440 5.2034 90.000 90.000 90.000 SPACE GROUP: Pbca ATOM X Y Z OCCUPANCY ISO(B) Mg 0.37570 0.65430 0.87020 0.907 0.472 Fe 0.37570 0.65430 0.87020 0.093 0.472 Mg 0.37760 0.48480 0.36400 0.595 0.605 Fe 0.37760 0.48480 0.36400 0.405 0.605 Si 0.27170 0.34080 0.05210 1.000 0.424 Si 0.47370 0.33660 0.79590 1.000 0.417 O 0.18360 0.33830 0.04010 1.000 0.542 O 0.56260 0.33870 0.79680 1.000 0.534 O 0.31120 0.50080 0.04960 1.000 0.666 O 0.43340 0.48410 0.69270 1.000 0.642 O 0.30270 0.22670 -0.17030 1.000 0.713 O 0.44760 0.19840 0.59820 1.000 0.580 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 5.868789118 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.93 2.85 6.3552 2 1 0 19.43 5.50 4.5693 4 0 0 20.08 3.02 4.4220 0 2 0 22.08 17.44 4.0261 2 1 1 26.91 26.36 3.3137 1 2 1 27.87 18.63 3.2007 4 1 1 28.08 80.65 3.1776 4 2 0 28.23 100.00 3.1615 2 2 1 30.31 57.47 2.9486 3 2 1 31.05 94.66 2.8801 6 1 0 31.58 36.08 2.8334 5 1 1 31.90 1.14 2.8056 2 3 0 33.03 38.37 2.7119 4 2 1 34.83 3.61 2.5757 1 0 2 35.34 64.49 2.5401 1 3 1 35.63 11.87 2.5199 6 1 1 35.89 62.72 2.5023 2 0 2 36.26 32.64 2.4775 5 2 1 36.26 1.20 2.4772 4 3 0 36.38 23.22 2.4695 2 3 1 37.59 17.57 2.3927 3 0 2 38.07 1.28 2.3640 3 3 1 39.00 1.49 2.3096 3 1 2 39.96 8.79 2.2564 7 1 1 40.32 4.65 2.2366 4 3 1 40.53 1.33 2.2257 1 2 2 41.21 2.55 2.1904 4 1 2 42.66 39.69 2.1196 5 0 2 42.68 3.07 2.1184 6 3 0 42.98 8.26 2.1044 3 2 2 43.08 30.15 2.0996 5 3 1 43.87 8.67 2.0639 7 2 1 43.93 13.36 2.0613 5 1 2 44.51 4.64 2.0357 8 1 1 44.64 4.34 2.0297 8 2 0 44.81 10.98 2.0224 1 4 1 45.58 9.31 1.9902 4 4 0 45.68 13.78 1.9863 2 4 1 46.27 37.13 1.9620 6 3 1 47.08 1.34 1.9301 3 4 1 48.12 7.76 1.8910 8 2 1 49.00 1.41 1.8589 4 4 1 49.03 1.29 1.8578 3 3 2 49.46 11.09 1.8430 7 0 2 50.54 5.79 1.8059 6 2 2 50.90 1.38 1.7940 4 3 2 51.03 7.29 1.7899 10 1 0 51.39 6.77 1.7780 5 4 1 52.71 14.13 1.7366 2 5 0 53.23 1.42 1.7210 5 3 2 53.73 7.58 1.7060 8 3 1 53.90 9.91 1.7011 7 2 2 54.45 7.50 1.6852 8 1 2 54.71 3.28 1.6777 1 4 2 54.87 4.22 1.6733 2 1 3 55.46 5.23 1.6569 2 4 2 55.81 4.51 1.6473 2 5 1 56.11 5.33 1.6393 3 1 3 56.69 1.12 1.6238 3 4 2 57.03 1.28 1.6148 3 5 1 57.04 21.12 1.6147 0 2 3 57.28 12.12 1.6084 1 2 3 57.58 10.08 1.6008 9 0 2 57.92 16.47 1.5922 9 3 1 58.05 1.25 1.5888 8 4 0 58.60 2.58 1.5752 9 1 2 58.72 1.39 1.5724 4 5 1 59.95 1.32 1.5430 5 1 3 60.53 8.62 1.5296 6 5 0 60.82 9.79 1.5231 12 0 0 60.84 3.32 1.5225 5 5 1 61.62 4.40 1.5052 9 2 2 62.32 30.92 1.4899 1 3 3 62.39 28.91 1.4885 10 3 1 62.51 1.17 1.4858 6 1 3 62.93 1.28 1.4770 5 2 3 63.01 7.90 1.4753 2 3 3 63.05 1.59 1.4743 6 4 2 63.07 26.97 1.4740 0 6 0 63.38 1.21 1.4675 6 5 1 65.64 11.31 1.4223 3 5 2 65.93 1.01 1.4167 10 2 2 65.99 2.46 1.4157 7 4 2 66.31 1.81 1.4096 7 5 1 66.81 15.29 1.4003 11 0 2 67.12 27.09 1.3945 11 3 1 67.49 1.39 1.3879 12 2 1 67.72 3.60 1.3837 5 3 3 67.75 6.23 1.3831 11 1 2 68.30 3.59 1.3733 7 2 3 68.79 5.84 1.3647 0 4 3 69.01 1.91 1.3609 1 4 3 69.17 1.93 1.3581 5 5 2 70.12 9.94 1.3420 6 3 3 70.75 1.64 1.3317 3 4 3 72.13 13.64 1.3096 12 3 1 72.25 1.80 1.3076 4 4 3 72.45 1.17 1.3045 9 1 3 72.69 1.17 1.3009 0 0 4 72.73 10.44 1.3001 12 1 2 72.90 5.61 1.2976 1 0 4 72.90 1.19 1.2975 13 2 1 72.92 2.86 1.2973 7 3 3 73.30 3.15 1.2915 14 1 0 73.81 3.84 1.2838 1 1 4 74.60 1.28 1.2722 3 0 4 74.68 1.38 1.2710 10 5 0 74.75 12.82 1.2700 2 6 2 75.80 7.34 1.2550 3 6 2 75.91 1.68 1.2535 14 1 1 76.07 6.40 1.2511 4 0 4 76.48 1.71 1.2456 10 1 3 76.99 1.28 1.2386 8 6 0 77.48 4.78 1.2319 8 5 2 77.83 2.26 1.2272 2 5 3 78.85 2.02 1.2140 5 1 4 78.88 2.69 1.2136 3 5 3 79.14 4.75 1.2102 5 6 2 81.01 6.98 1.1869 9 5 2 81.12 1.10 1.1855 6 1 4 81.50 2.38 1.1810 5 2 4 82.96 1.43 1.1639 5 7 1 83.55 1.37 1.1571 10 3 3 83.80 1.45 1.1544 7 1 4 84.09 2.57 1.1511 7 6 2 84.89 2.35 1.1423 16 0 0 85.99 2.78 1.1304 8 0 4 88.18 1.39 1.1080 12 2 3 88.38 1.48 1.1060 16 2 0 89.20 2.44 1.0979 11 5 2 89.48 2.01 1.0952 8 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.