Grossular Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060443 Meagher E P American Mineralogist 60 (1975) 218-228 The crystal structures of pyrope and grossularite at elevated temperatures T = 25 deg C garnet CELL PARAMETERS: 11.8636 11.8636 11.8636 90.000 90.000 90.000 SPACE GROUP: Ia-3d ATOM X Y Z OCCUPANCY ISO(B) Ca 0.12500 0.00000 0.25000 1.000 0.392 Al 0.00000 0.00000 0.00000 1.000 0.400 Si 0.00000 0.25000 0.37500 1.000 0.306 O 0.03800 0.04470 0.65120 1.000 0.372 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 25.52985323 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 30.13 35.78 2.9659 4 0 0 33.79 100.00 2.6528 4 2 0 35.49 6.71 2.5293 3 3 2 37.13 17.97 2.4216 4 2 2 38.70 14.23 2.3266 4 3 1 41.70 12.97 2.1660 5 2 1 43.13 3.26 2.0972 4 4 0 47.23 10.00 1.9245 5 3 2 47.23 11.42 1.9245 6 1 1 48.53 1.40 1.8758 6 2 0 53.51 15.17 1.7124 4 4 4 55.89 25.55 1.6452 6 4 0 57.05 1.21 1.6144 5 5 2 58.19 40.41 1.5853 6 4 2 62.65 9.60 1.4829 8 0 0 63.73 1.67 1.4603 7 4 1 71.07 9.43 1.3264 8 4 0 73.11 16.45 1.2944 8 4 2 75.12 6.54 1.2647 6 6 4 76.12 1.03 1.2505 8 5 1 80.07 1.88 1.1984 9 4 1 80.07 2.04 1.1984 8 5 3 83.01 1.87 1.1633 10 2 0 88.83 5.58 1.1015 10 4 0 88.83 9.42 1.1015 8 6 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.