Pyrope Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060445 Hazen R M, Finger L W American Mineralogist 74 (1989) 352-359 High-pressure crystal chemistry of andradite and pyrope: Revised procedures for high-pressure diffraction experiments P = 2.15 GPa, conventinal refinement CELL PARAMETERS: 11.4941 11.4941 11.4941 90.000 90.000 90.000 SPACE GROUP: Ia-3d ATOM X Y Z OCCUPANCY ISO(B) Si 0.37500 0.00000 0.25000 0.972 0.710 Al 0.37500 0.00000 0.25000 0.028 0.710 Al 0.00000 0.00000 0.00000 0.933 0.660 Mg 0.00000 0.00000 0.00000 0.050 0.660 Fe 0.00000 0.00000 0.00000 0.005 0.660 Ti 0.00000 0.00000 0.00000 0.012 0.660 Mg 0.12500 0.00000 0.25000 0.634 0.950 Ca 0.12500 0.00000 0.25000 0.130 0.950 Fe 0.12500 0.00000 0.25000 0.216 0.950 Mn 0.12500 0.00000 0.25000 0.007 0.950 O 0.03450 0.04970 0.65190 1.000 0.950 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: 19.83402451 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 31.12 43.18 2.8735 4 0 0 34.91 100.00 2.5702 4 2 0 36.67 16.41 2.4506 3 3 2 38.37 22.13 2.3462 4 2 2 40.00 17.78 2.2542 4 3 1 43.11 13.27 2.0985 5 2 1 44.59 2.91 2.0319 4 4 0 48.84 11.23 1.8646 6 1 1 48.84 8.23 1.8646 5 3 2 50.20 2.68 1.8174 6 2 0 55.38 14.09 1.6590 4 4 4 57.85 33.49 1.5939 6 4 0 59.06 1.00 1.5641 5 5 2 60.25 48.37 1.5360 6 4 2 64.90 10.17 1.4368 8 0 0 66.03 1.61 1.4148 7 4 1 68.27 1.10 1.3738 6 5 3 73.73 10.23 1.2851 8 4 0 75.86 15.21 1.2541 8 4 2 76.92 1.28 1.2394 7 6 1 77.98 7.12 1.2253 6 6 4 79.03 1.16 1.2116 8 5 1 79.03 1.29 1.2116 7 5 4 83.21 2.17 1.1611 8 5 3 83.21 1.85 1.1611 9 4 1 86.31 1.51 1.1271 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.