Aragonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080142 Ye Y, Smyth J R, Boni P American Mineralogist 97 (2012) 707-712 Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 415 K Locality: natural, unknown locality _database_code_amcsd 0018854 CELL PARAMETERS: 4.9630 7.9730 5.7460 90.000 90.000 90.000 SPACE GROUP: Pmcn ATOM X Y Z OCCUPANCY ISO(B) Ca 0.25000 0.41483 0.75990 0.997 1.895 Sr 0.25000 0.41483 0.75990 0.003 1.895 C 0.25000 0.76320 -0.08100 1.000 1.500 O 0.25000 0.92200 -0.09480 1.000 2.290 O 0.47390 0.68000 -0.08520 1.000 2.053 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 7 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 9.396431229 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 21.09 1.83 4.2134 1 1 0 26.23 100.00 3.3978 1 1 1 27.23 57.98 3.2754 0 2 1 31.13 3.46 2.8730 0 0 2 32.76 8.75 2.7337 1 2 1 33.14 50.39 2.7029 0 1 2 36.12 27.31 2.4864 1 0 2 36.20 16.88 2.4815 2 0 0 37.28 14.71 2.4121 0 3 1 37.90 40.95 2.3737 1 1 2 38.42 27.22 2.3429 1 3 0 38.63 19.38 2.3308 0 2 2 41.21 13.27 2.1905 2 1 1 42.93 18.90 2.1067 2 2 0 45.51 3.33 1.9933 0 4 0 45.88 65.26 1.9779 2 2 1 48.33 27.42 1.8832 0 4 1 48.47 17.04 1.8780 2 0 2 49.89 1.72 1.8279 2 1 2 50.25 25.61 1.8157 1 3 2 51.93 2.78 1.7607 1 4 1 52.48 27.10 1.7436 1 1 3 52.94 6.81 1.7296 2 3 1 53.04 12.39 1.7264 0 2 3 53.97 2.02 1.6989 2 2 2 56.16 2.41 1.6377 0 4 2 56.84 1.45 1.6198 3 1 0 59.27 5.16 1.5591 3 1 1 60.23 1.81 1.5365 0 5 1 61.85 4.91 1.5001 2 4 1 62.94 2.71 1.4767 3 2 1 63.37 5.77 1.4678 1 5 1 66.09 3.50 1.4137 0 1 4 66.24 2.48 1.4110 3 1 2 66.58 2.80 1.4045 3 3 0 68.67 3.09 1.3669 2 4 2 69.08 3.93 1.3597 1 1 4 69.56 1.47 1.3514 0 2 4 70.11 2.33 1.3423 1 5 2 70.92 1.39 1.3288 0 6 0 75.32 5.22 1.2618 3 3 2 76.65 2.19 1.2432 2 0 4 76.83 4.52 1.2407 4 0 0 77.12 6.89 1.2368 3 1 3 78.03 4.95 1.2246 1 3 4 78.73 1.37 1.2155 2 5 2 79.41 5.74 1.2068 2 4 3 79.46 2.17 1.2061 0 6 2 80.78 4.43 1.1897 1 5 3 82.31 6.70 1.1714 2 6 0 83.28 2.39 1.1603 4 2 1 86.26 1.09 1.1276 4 1 2 86.43 2.56 1.1258 3 5 1 88.11 1.73 1.1087 1 1 5 89.48 1.19 1.0952 4 2 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.