Aragonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040078 de Villiers J P R American Mineralogist 56 (1971) 758-767 Crystal structures of aragonite, strontianite, and witherite CELL PARAMETERS: 4.9632 7.9673 5.7442 90.000 90.000 90.000 SPACE GROUP: Pmcn ATOM X Y Z OCCUPANCY ISO(B) Ca 0.25000 0.41500 0.75970 1.000 0.659 C 0.25000 0.76220 -0.08620 1.000 0.552 O 0.25000 0.92250 -0.09620 1.000 1.016 O 0.47360 0.68100 -0.08620 1.000 0.833 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: 9.790992818 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 21.09 1.90 4.2127 1 1 0 26.23 100.00 3.3970 1 1 1 27.24 58.60 3.2735 0 2 1 31.14 4.25 2.8721 0 0 2 32.77 8.65 2.7326 1 2 1 33.16 54.22 2.7019 0 1 2 36.13 29.55 2.4859 1 0 2 36.20 17.78 2.4816 2 0 0 37.30 15.79 2.4106 0 3 1 37.91 41.44 2.3731 1 1 2 38.44 29.06 2.3416 1 3 0 38.65 20.08 2.3297 0 2 2 41.22 14.15 2.1903 2 1 1 42.94 21.42 2.1063 2 2 0 45.54 3.42 1.9918 0 4 0 45.89 73.06 1.9776 2 2 1 48.37 31.76 1.8819 0 4 1 48.48 19.85 1.8778 2 0 2 49.90 1.96 1.8277 2 1 2 50.27 29.94 1.8149 1 3 2 51.97 3.40 1.7597 1 4 1 52.50 31.67 1.7431 1 1 3 52.96 7.65 1.7291 2 3 1 53.07 14.51 1.7257 0 2 3 53.99 2.26 1.6985 2 2 2 56.20 2.84 1.6367 0 4 2 56.84 1.82 1.6198 3 1 0 59.27 6.29 1.5590 3 1 1 59.51 1.01 1.5534 2 4 0 60.27 2.39 1.5355 0 5 1 61.88 6.23 1.4995 2 4 1 62.95 3.35 1.4765 3 2 1 63.41 7.18 1.4669 1 5 1 66.12 4.23 1.4133 0 1 4 66.24 3.02 1.4109 3 1 2 66.60 3.53 1.4042 3 3 0 68.70 3.82 1.3663 2 4 2 69.11 5.60 1.3592 1 1 4 69.59 2.14 1.3510 0 2 4 70.15 3.04 1.3415 1 5 2 70.98 1.91 1.3279 0 6 0 75.34 7.54 1.2615 3 3 2 76.67 3.01 1.2429 2 0 4 76.82 6.38 1.2408 4 0 0 77.13 9.85 1.2367 3 1 3 78.06 6.98 1.2242 1 3 4 78.77 1.96 1.2150 2 5 2 79.45 8.28 1.2063 2 4 3 79.53 3.19 1.2053 0 6 2 80.83 6.64 1.1891 1 5 3 82.33 1.17 1.1713 1 6 2 82.36 9.87 1.1708 2 6 0 83.28 3.62 1.1602 4 2 1 86.27 1.70 1.1276 4 1 2 86.47 3.95 1.1254 3 5 1 88.14 2.82 1.1084 1 1 5 88.60 1.04 1.1039 0 2 5 89.49 1.81 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.