Augite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110063 Gualtieri A F Journal of Applied Crystallography 33 (2000) 267-278 Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality: Napoli, Italy _database_code_amcsd 0012864 CELL PARAMETERS: 9.7450 8.9280 5.2610 90.000 105.800 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.29580 0.25000 1.000 1.974 Mg 0.00000 0.90750 0.25000 0.740 1.579 Fe 0.00000 0.90750 0.25000 0.250 1.579 Si 0.29010 0.08500 0.23930 1.000 1.895 O 0.11280 0.09000 0.13190 1.000 2.290 O 0.37200 0.24930 0.33750 1.000 4.501 O 0.34510 0.02220 0.00320 1.000 1.184 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: 11.54517745 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.70 2.33 6.4659 1 1 0 18.93 3.60 4.6884 2 0 0 19.89 6.37 4.4640 0 2 0 26.62 5.14 3.3482 0 2 1 27.59 35.11 3.2329 2 2 0 29.87 100.00 2.9914 -2 2 1 30.30 41.71 2.9500 3 1 0 30.91 25.68 2.8926 -3 1 1 34.96 36.24 2.5663 -1 3 1 35.47 35.70 2.5311 0 0 2 35.65 38.48 2.5186 2 2 1 38.40 1.08 2.3442 4 0 0 39.09 10.74 2.3042 3 1 1 40.64 8.52 2.2197 1 1 2 40.95 1.10 2.2039 -2 2 2 40.99 4.75 2.2018 0 2 2 41.92 9.68 2.1553 3 3 0 42.38 18.58 2.1326 -3 3 1 42.93 11.21 2.1068 -4 2 1 44.35 15.58 2.0423 0 4 1 44.99 12.42 2.0150 -4 0 2 45.10 9.14 2.0102 2 0 2 46.05 4.32 1.9709 -1 3 2 46.51 1.34 1.9525 -2 4 1 49.68 5.51 1.8353 5 1 0 49.74 3.54 1.8329 2 2 2 50.25 2.66 1.8157 1 3 2 50.68 1.45 1.8013 2 4 1 51.46 1.54 1.7759 4 2 1 52.14 13.18 1.7541 1 5 0 53.41 1.68 1.7154 3 1 2 54.48 1.19 1.6842 -1 5 1 54.84 3.58 1.6741 0 4 2 55.34 3.20 1.6601 -3 1 3 56.59 15.61 1.6264 -2 2 3 56.66 14.77 1.6246 -5 3 1 56.97 2.36 1.6165 4 4 0 59.11 3.54 1.5628 6 0 0 59.63 4.62 1.5504 3 5 0 60.57 3.57 1.5288 -6 0 2 60.72 2.01 1.5253 -6 2 1 60.72 6.71 1.5253 4 0 2 61.59 10.27 1.5057 -1 3 3 62.41 4.35 1.4880 0 6 0 63.63 1.10 1.4624 4 4 1 64.42 1.72 1.4463 -6 2 2 65.59 16.55 1.4233 5 3 1 66.31 7.30 1.4096 -3 5 2 66.37 2.87 1.4085 1 5 2 66.80 1.87 1.4004 1 3 3 67.23 3.36 1.3925 2 2 3 68.18 1.64 1.3754 -2 4 3 69.88 1.01 1.3460 0 4 3 70.40 1.02 1.3374 2 6 1 70.85 5.18 1.3300 -7 1 2 71.01 2.53 1.3275 6 2 1 71.18 1.00 1.3247 7 1 0 71.64 3.70 1.3172 -5 3 3 73.45 3.47 1.2893 -3 1 4 73.85 1.59 1.2832 -2 6 2 73.88 4.71 1.2828 0 6 2 74.95 1.87 1.2672 -4 0 4 75.06 2.73 1.2656 0 0 4 76.22 6.51 1.2491 3 5 2 78.71 1.32 1.2157 1 7 1 84.35 2.03 1.1482 -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.