Dolomite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050129 Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B American Mineralogist 89 (2004) 1142-1147 Cation disorder in dolomite, CaMg(CO3)2, and its influence on the aragonite+magnesite - dolomite reaction boundary Sample: P = 3 GPa, T = 296 K CELL PARAMETERS: 4.8220 4.8220 16.0995 90.000 90.000 120.000 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.00000 1.000 2.985 Mg 0.00000 0.00000 0.50000 1.000 2.985 C 0.00000 0.00000 0.24220 1.000 3.000 O 0.24700 -0.03800 0.24300 1.000 3.814 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 3 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 18.89222714 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 21.99 2.00 4.0422 1 0 1 24.01 5.19 3.7069 0 1 2 30.86 100.00 2.8980 1 0 4 33.39 4.32 2.6833 0 0 6 35.20 6.00 2.5499 0 1 5 37.30 10.56 2.4110 1 1 0 41.04 18.45 2.1992 1 1 3 41.04 5.71 2.1992 2 -1 3 43.72 4.17 2.0706 0 2 1 44.85 11.95 2.0211 2 0 2 49.16 4.00 1.8534 0 2 4 50.33 13.65 1.8129 0 1 8 50.92 5.55 1.7934 1 1 6 50.92 11.66 1.7934 2 -1 6 51.06 1.25 1.7888 0 0 9 58.78 1.52 1.5708 3 -1 1 59.70 4.59 1.5489 -1 3 2 59.70 1.62 1.5489 1 2 2 63.29 2.77 1.4694 3 -1 4 63.29 1.93 1.4694 2 1 4 64.29 2.04 1.4490 2 0 8 64.91 1.42 1.4366 2 -1 9 65.91 1.38 1.4173 -1 3 5 67.26 4.87 1.3920 3 0 0 70.15 2.02 1.3416 0 0 12 74.41 1.55 1.2750 0 2 10 76.74 1.58 1.2419 1 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.