Pyrope Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070637 Gibbs G V, Smith J V American Mineralogist 50 (1965) 2023-2039 Refinement of the crystal structure of synthetic pyrope refinement D, note that temperature factors reported for Si were labelled incorrectly in the paper CELL PARAMETERS: 11.4510 11.4510 11.4510 90.000 90.000 90.000 SPACE GROUP: Ia-3d ATOM X Y Z OCCUPANCY ISO(B) Al 0.00000 0.00000 0.00000 1.000 0.315 Mg 0.12500 0.00000 0.25000 1.000 0.762 Si 0.37500 0.00000 0.25000 1.000 0.259 O 0.03284 0.05014 0.65330 1.000 0.490 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: 14.23576374 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 18.98 6.65 4.6749 2 1 1 21.95 1.74 4.0485 2 2 0 29.18 6.61 3.0604 3 2 1 31.24 55.77 2.8628 4 0 0 35.04 100.00 2.5605 4 2 0 36.82 34.70 2.4414 3 3 2 38.52 22.55 2.3374 4 2 2 40.15 25.65 2.2457 4 3 1 43.28 11.78 2.0907 5 2 1 44.77 2.67 2.0243 4 4 0 49.04 11.67 1.8576 6 1 1 49.04 6.84 1.8576 5 3 2 50.40 6.78 1.8106 6 2 0 54.34 1.94 1.6884 6 3 1 55.61 14.87 1.6528 4 4 4 58.09 41.90 1.5880 6 4 0 60.50 64.51 1.5302 6 4 2 64.02 2.65 1.4543 7 3 2 65.17 11.82 1.4314 8 0 0 66.31 2.70 1.4095 7 4 1 68.56 3.21 1.3687 6 5 3 72.97 1.60 1.2966 7 5 2 74.05 13.08 1.2803 8 4 0 76.20 17.41 1.2494 8 4 2 77.27 3.37 1.2348 7 6 1 78.33 9.71 1.2207 6 6 4 79.39 1.94 1.2070 8 5 1 79.39 2.32 1.2070 7 5 4 83.59 3.73 1.1567 8 5 3 83.59 2.86 1.1567 9 4 1 85.68 1.12 1.1338 10 1 1 86.72 1.83 1.1229 10 2 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.