Nesquehonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070764 Stephan G W, MacGillavry C H Acta Crystallographica B28 (1972) 1031-1033 The crystal structure of nesquehonite, MgCO3*3H2O Locality: synthetic CELL PARAMETERS: 7.6922 5.3556 12.1020 90.000 90.073 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Mg 0.25174 0.08872 0.15050 1.000 1.353 C 0.24393 0.13607 0.40940 1.000 1.689 O 0.26062 0.40719 0.06257 1.000 2.185 O 0.24408 0.20582 0.30895 1.000 1.641 O 0.25134 0.81598 0.02076 1.000 1.876 Wa 0.52473 0.09140 0.15257 1.000 2.406 Wa 0.98257 0.09667 0.14691 1.000 2.710 Wa 0.27989 0.34792 0.83847 1.000 2.855 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 4 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 3.834529696 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.63 57.43 6.4956 -1 0 1 13.65 92.46 6.4881 1 0 1 14.64 7.07 6.0510 0 0 2 18.11 13.91 4.8975 0 1 1 21.50 4.34 4.1322 -1 1 1 23.13 100.00 3.8461 2 0 0 24.91 22.94 3.5744 -1 0 3 24.94 11.26 3.5707 1 0 3 25.03 3.43 3.5573 -1 1 2 25.05 2.16 3.5549 1 1 2 27.46 1.77 3.2478 -2 0 2 27.49 6.70 3.2440 2 0 2 27.68 37.78 3.2222 0 1 3 29.52 16.91 3.0256 -2 1 1 29.52 43.16 3.0255 0 0 4 29.54 20.84 3.0241 2 1 1 30.06 12.25 2.9731 -1 1 3 30.08 9.79 2.9709 1 1 3 32.23 27.50 2.7770 -2 1 2 32.26 31.08 2.7747 2 1 2 34.30 83.79 2.6146 0 2 1 35.50 1.37 2.5289 1 2 0 35.79 7.93 2.5090 -3 0 1 35.81 23.56 2.5077 3 0 1 36.03 13.90 2.4930 -1 1 4 36.05 10.00 2.4913 1 1 4 36.36 9.85 2.4712 -2 1 3 36.39 11.91 2.4687 2 1 3 37.81 2.00 2.3794 -2 0 4 38.58 3.22 2.3337 -1 2 2 38.59 5.42 2.3330 1 2 2 39.00 1.37 2.3096 -1 0 5 39.03 3.55 2.3080 1 0 5 39.69 1.15 2.2711 3 1 1 41.07 7.41 2.1976 2 2 0 41.53 8.08 2.1745 -2 1 4 41.57 4.91 2.1722 2 1 4 41.72 8.19 2.1652 -3 0 3 41.77 1.75 2.1627 3 0 3 41.77 1.85 2.1625 -2 2 1 41.80 4.93 2.1611 -3 1 2 41.83 6.65 2.1594 3 1 2 42.63 1.05 2.1208 -1 1 5 42.66 2.77 2.1195 1 1 5 44.94 17.26 2.0170 0 0 6 45.17 5.18 2.0073 -3 1 3 45.22 6.61 2.0054 3 1 3 45.22 4.34 2.0052 0 2 4 46.81 3.08 1.9408 -1 2 4 47.08 2.15 1.9304 -2 2 3 47.27 42.41 1.9230 4 0 0 48.21 4.80 1.8876 0 1 6 49.20 1.04 1.8520 3 2 0 49.59 6.90 1.8384 -3 1 4 49.65 5.44 1.8364 3 1 4 49.72 1.65 1.8337 -1 1 6 49.75 1.20 1.8327 1 1 6 50.85 35.95 1.7956 0 2 5 51.01 1.93 1.7903 -4 1 1 51.63 4.95 1.7704 3 2 2 53.21 3.52 1.7214 -1 3 1 53.22 3.10 1.7212 1 3 1 53.52 15.82 1.7122 0 3 2 54.94 1.52 1.6711 3 1 5 55.63 3.76 1.6521 -4 1 3 55.69 2.92 1.6506 4 1 3 55.88 11.20 1.6453 0 1 7 56.36 2.33 1.6325 0 3 3 56.59 1.60 1.6264 2 2 5 56.68 2.05 1.6239 -4 0 4 56.76 4.33 1.6220 4 0 4 57.72 1.57 1.5971 -1 3 3 57.74 1.30 1.5968 1 3 3 58.40 4.42 1.5802 -3 2 4 58.45 1.50 1.5789 3 2 4 59.68 9.16 1.5493 -4 2 1 59.70 6.12 1.5489 4 2 1 60.19 2.00 1.5375 0 3 4 60.99 1.92 1.5192 3 1 6 61.72 3.15 1.5030 -2 3 3 61.74 3.04 1.5024 2 3 3 64.01 2.64 1.4546 -3 3 1 64.02 2.68 1.4543 3 3 1 65.21 2.44 1.4307 -1 1 8 65.24 1.92 1.4301 1 1 8 67.22 2.75 1.3927 -4 0 6 67.32 1.94 1.3909 4 0 6 67.70 1.46 1.3839 3 1 7 68.07 1.84 1.3774 -3 3 3 68.11 2.44 1.3767 3 3 3 69.77 1.62 1.3479 -4 1 6 70.31 2.38 1.3389 0 4 0 71.91 5.69 1.3130 -4 2 5 71.98 6.18 1.3118 4 2 5 73.93 1.30 1.2820 6 0 0 74.13 3.48 1.2790 -4 3 2 74.16 3.01 1.2786 4 3 2 74.98 1.54 1.2666 -3 1 8 75.07 2.79 1.2653 3 1 8 76.09 3.21 1.2509 -4 1 7 76.20 1.98 1.2494 4 1 7 78.05 1.43 1.2244 0 4 4 79.14 1.18 1.2102 0 0 10 83.82 1.82 1.1541 0 3 8 89.11 1.32 1.0988 4 4 0 89.58 1.33 1.0943 7 0 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.