Garnet Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141191 Fujino K, Momoi H, Sawamoto H, Kumazawa M American Mineralogist 71 (1986) 781-785 Crystal structure and chemistry of MnSiO3 tetragonal garnet _database_code_amcsd 0001021 CELL PARAMETERS: 12.2356 12.2356 12.2356 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: I4_1/a ATOM X Y Z OCCUPANCY ISO(B) Mn 0.12580 0.00790 0.25900 1.000 0.624 Mn 0.00000 0.25000 0.62350 1.000 0.627 Mn 0.00000 0.00000 0.50000 0.980 0.451 Si 0.00000 0.00000 0.50000 0.020 0.451 Si 0.00000 0.00000 0.00000 0.980 0.443 Mn 0.00000 0.00000 0.00000 0.020 0.443 Si 0.00000 0.25000 0.37500 1.000 0.521 Si 0.00000 0.25000 0.87500 1.000 0.323 Si 0.12620 0.01430 0.75970 1.000 0.371 O 0.03020 0.06170 0.67300 1.000 0.513 O 0.04650 -0.04110 0.86270 1.000 0.455 O 0.22240 0.10990 0.80640 1.000 0.543 O 0.20980 -0.07960 0.70390 1.000 0.543 O -0.06490 0.16650 0.46540 1.000 0.525 O -0.10340 0.21520 0.78580 1.000 0.463 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 29.40173043 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.76 3.52 4.9952 1 2 1 17.76 1.64 4.9952 1 1 2 25.21 2.40 3.5321 2 2 2 27.27 2.50 3.2701 1 3 2 27.27 1.16 3.2701 1 2 3 29.19 15.87 3.0589 0 0 4 29.19 31.10 3.0589 4 0 0 31.01 1.06 2.8840 1 1 4 32.73 32.25 2.7360 4 0 2 32.73 12.91 2.7360 2 4 0 32.73 33.05 2.7360 2 0 4 32.73 21.79 2.7360 4 2 0 34.38 1.04 2.6086 3 3 2 34.38 2.06 2.6086 3 2 3 35.96 14.00 2.4976 4 2 2 35.96 16.78 2.4976 2 4 2 35.96 14.32 2.4976 2 2 4 37.48 4.53 2.3996 4 3 1 37.48 4.26 2.3996 4 1 3 37.48 1.10 2.3996 3 1 4 37.48 2.18 2.3996 1 3 4 37.48 1.43 2.3996 1 0 5 40.38 7.00 2.2339 1 2 5 40.38 6.46 2.2339 5 2 1 40.38 2.69 2.2339 5 1 2 40.38 2.27 2.2339 1 5 2 45.71 1.53 1.9849 3 5 2 45.71 1.47 1.9849 3 2 5 45.71 2.49 1.9849 2 3 5 45.71 4.78 1.9849 6 1 1 45.71 3.78 1.9849 1 1 6 45.71 2.60 1.9849 1 6 1 45.71 2.66 1.9849 5 3 2 45.71 4.06 1.9849 5 2 3 46.97 1.12 1.9346 6 0 2 51.76 10.57 1.7661 4 4 4 54.05 9.96 1.6968 4 0 6 54.05 6.98 1.6968 6 4 0 54.05 8.77 1.6968 6 0 4 54.05 3.43 1.6968 4 6 0 55.16 1.02 1.6651 5 2 5 56.26 4.72 1.6351 6 4 2 56.26 13.80 1.6351 6 2 4 56.26 6.06 1.6351 2 6 4 56.26 6.84 1.6351 4 2 6 56.26 9.79 1.6351 2 4 6 56.26 11.54 1.6351 4 6 2 59.49 1.15 1.5539 1 5 6 60.54 3.43 1.5295 0 0 8 60.54 7.49 1.5295 8 0 0 61.58 1.20 1.5061 7 1 4 68.60 2.45 1.3680 4 8 0 68.60 3.72 1.3680 4 0 8 68.60 1.55 1.3680 8 4 0 68.60 3.18 1.3680 8 0 4 70.54 2.11 1.3350 8 4 2 70.54 2.68 1.3350 2 4 8 70.54 1.34 1.3350 8 2 4 70.54 5.67 1.3350 2 8 4 70.54 3.28 1.3350 4 8 2 70.54 2.93 1.3350 4 2 8 72.46 1.69 1.3043 6 4 6 72.46 3.00 1.3043 6 6 4 72.46 3.14 1.3043 4 6 6 85.47 1.26 1.1360 8 4 6 85.47 1.49 1.1360 4 0 10 85.47 1.41 1.1360 10 0 4 85.47 1.78 1.1360 8 6 4 85.47 2.24 1.1360 6 4 8 85.47 1.18 1.1360 4 8 6 87.29 1.37 1.1170 4 2 10 87.29 3.06 1.1170 10 4 2 87.29 2.91 1.1170 10 2 4 87.29 2.45 1.1170 2 4 10 87.29 1.14 1.1170 2 10 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.