Dolomite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100168 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 _database_code_amcsd 0003598 CELL PARAMETERS: 4.8130 4.8130 16.0050 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: 19.00059195 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 22.04 2.02 4.0336 1 0 1 24.07 5.23 3.6968 0 1 2 30.98 100.00 2.8865 1 0 4 33.60 4.26 2.6675 0 0 6 35.36 5.98 2.5387 0 1 5 37.37 10.63 2.4065 1 1 0 41.15 18.49 2.1937 1 1 3 41.15 5.72 2.1937 2 -1 3 43.81 4.19 2.0666 0 2 1 44.95 12.01 2.0168 2 0 2 49.30 4.01 1.8484 0 2 4 50.61 13.51 1.8036 0 1 8 51.12 5.54 1.7868 1 1 6 51.12 11.61 1.7868 2 -1 6 51.38 1.23 1.7783 0 0 9 58.91 1.52 1.5678 3 -1 1 59.83 1.63 1.5458 1 2 2 59.83 4.60 1.5458 -1 3 2 63.46 2.77 1.4659 3 -1 4 63.46 1.94 1.4659 2 1 4 64.57 2.03 1.4433 2 0 8 65.23 1.40 1.4302 2 -1 9 66.10 1.37 1.4135 -1 3 5 67.40 4.89 1.3894 3 0 0 70.62 1.97 1.3337 0 0 12 74.79 1.53 1.2694 0 2 10 77.05 1.57 1.2377 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.