Pyrope Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040159 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 sample in air CELL PARAMETERS: 11.5350 11.5350 11.5350 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 0.706 Al 0.37500 0.00000 0.25000 0.028 0.706 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 0.974 Ca 0.12500 0.00000 0.25000 0.130 0.974 Fe 0.12500 0.00000 0.25000 0.216 0.974 Mn 0.12500 0.00000 0.25000 0.007 0.974 O 0.03410 0.04900 0.65300 1.000 0.946 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: 19.62049753 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 31.01 45.07 2.8837 4 0 0 34.78 100.00 2.5793 4 2 0 36.54 16.22 2.4593 3 3 2 38.22 21.58 2.3546 4 2 2 39.85 17.82 2.2622 4 3 1 42.95 13.06 2.1060 5 2 1 44.43 2.81 2.0391 4 4 0 48.66 11.02 1.8712 6 1 1 48.66 8.31 1.8712 5 3 2 50.01 3.02 1.8238 6 2 0 55.17 14.31 1.6649 4 4 4 57.62 33.27 1.5996 6 4 0 58.83 1.01 1.5697 5 5 2 60.02 48.59 1.5414 6 4 2 64.64 10.11 1.4419 8 0 0 65.77 1.80 1.4199 7 4 1 68.00 1.23 1.3787 6 5 3 73.42 9.92 1.2897 8 4 0 75.55 15.39 1.2586 8 4 2 76.60 1.31 1.2439 7 6 1 77.65 7.22 1.2296 6 6 4 78.70 1.20 1.2159 8 5 1 78.70 1.34 1.2159 7 5 4 82.85 2.26 1.1652 8 5 3 82.85 1.84 1.1652 9 4 1 85.93 1.47 1.1311 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.