Pirssonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070192 Dickens B, Brown W E Inorganic Chemistry 8 (1969) 2093-2103 The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite, and CaNa2(CO3)2*2(H2O), synthetic pirssonite Locality: synthetic CELL PARAMETERS: 11.3370 20.0680 6.0320 90.000 90.000 90.000 SPACE GROUP: Fdd2 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.00000 1.000 0.619 Na 0.56530 0.11180 -0.00730 1.000 1.597 C 0.08410 0.13550 -0.00720 1.000 0.812 O 0.11690 0.19750 -0.01210 1.000 1.268 O 0.00520 0.11610 0.12910 1.000 1.015 O 0.12970 0.09350 -0.14200 1.000 1.139 Ow 0.60930 0.24320 0.06450 1.000 1.621 H 0.53000 0.26000 0.04000 1.000 1.000 H 0.61000 0.23000 0.21000 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 18 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 3.311152765 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.23 88.23 5.1470 1 1 1 17.68 33.89 5.0170 0 4 0 17.97 66.01 4.9354 2 2 0 21.33 13.04 4.1662 1 3 1 23.68 2.38 3.7569 2 4 0 27.83 38.05 3.2052 1 5 1 28.22 60.39 3.1624 3 1 1 30.96 47.79 2.8885 3 3 1 30.96 13.47 2.8883 0 2 2 31.05 2.36 2.8806 2 6 0 31.57 7.80 2.8342 4 0 0 32.84 53.82 2.7275 4 2 0 33.66 100.00 2.6626 2 0 2 34.86 98.74 2.5735 2 2 2 35.56 32.57 2.5243 1 7 1 35.80 72.59 2.5085 0 8 0 35.87 61.64 2.5032 3 5 1 38.27 8.74 2.3519 2 4 2 39.28 32.30 2.2939 2 8 0 40.26 3.96 2.2398 0 6 2 41.77 13.05 2.1623 4 6 0 42.31 59.40 2.1360 3 7 1 42.85 39.51 2.1106 5 1 1 43.44 3.37 2.0831 2 6 2 44.03 15.56 2.0568 1 9 1 44.80 19.42 2.0230 5 3 1 44.80 65.05 2.0230 4 2 2 46.07 1.56 1.9702 1 1 3 47.92 15.01 1.8984 1 3 3 48.10 15.81 1.8917 2 10 0 48.46 10.85 1.8784 4 8 0 48.52 4.13 1.8762 5 5 1 49.06 13.35 1.8569 6 2 0 49.83 4.02 1.8299 3 9 1 49.95 36.58 1.8258 2 8 2 51.47 58.31 1.7755 1 5 3 51.70 1.21 1.7683 6 4 0 51.70 3.52 1.7681 3 1 3 52.04 8.52 1.7573 4 6 2 53.06 4.48 1.7259 1 11 1 53.40 15.54 1.7157 3 3 3 53.74 14.24 1.7058 5 7 1 54.96 11.71 1.6707 0 10 2 55.89 4.63 1.6451 6 6 0 56.16 4.63 1.6378 4 10 0 56.49 6.50 1.6291 1 7 3 57.45 3.15 1.6040 2 12 0 57.51 5.97 1.6026 2 10 2 57.56 1.99 1.6012 6 0 2 57.83 2.10 1.5945 4 8 2 58.36 3.29 1.5812 6 2 2 59.25 8.31 1.5594 7 1 1 60.19 6.26 1.5373 5 9 1 60.71 22.93 1.5254 6 4 2 60.82 1.01 1.5231 7 3 1 61.43 1.02 1.5093 6 8 0 61.44 6.28 1.5092 3 7 3 61.49 4.05 1.5080 0 0 4 63.37 7.58 1.4677 5 3 3 63.87 1.64 1.4574 7 5 1 64.52 6.18 1.4442 6 6 2 64.53 2.19 1.4442 0 4 4 64.63 3.81 1.4422 2 2 4 64.77 10.00 1.4393 4 10 2 65.91 3.62 1.4171 8 0 0 65.96 1.53 1.4162 2 12 2 66.85 2.48 1.3995 2 4 4 67.34 8.32 1.3906 3 13 1 67.73 2.70 1.3835 5 11 1 68.17 2.28 1.3757 6 10 0 68.31 1.19 1.3731 7 7 1 68.84 4.45 1.3638 8 4 0 70.48 2.52 1.3360 2 6 4 71.49 5.17 1.3197 4 2 4 72.76 1.02 1.2997 4 12 2 72.90 7.70 1.2975 1 15 1 73.24 1.70 1.2924 0 8 4 73.61 4.65 1.2868 4 4 4 74.03 8.78 1.2805 7 9 1 75.29 2.29 1.2621 2 14 2 75.53 3.41 1.2588 7 1 3 75.85 2.10 1.2543 0 16 0 76.27 1.69 1.2484 5 13 1 76.37 2.12 1.2471 5 9 3 76.92 1.58 1.2394 7 3 3 77.11 2.20 1.2369 4 6 4 77.29 3.27 1.2345 3 15 1 77.57 4.71 1.2307 9 1 1 78.58 7.06 1.2174 1 13 3 79.69 3.10 1.2033 7 5 3 80.14 3.99 1.1976 8 6 2 80.96 3.25 1.1875 7 11 1 81.65 2.33 1.1792 2 10 4 81.79 2.26 1.1776 4 14 2 81.93 1.51 1.1759 4 8 4 82.38 1.66 1.1706 6 2 4 82.88 3.32 1.1648 3 13 3 83.24 2.95 1.1607 5 11 3 83.60 5.26 1.1566 6 12 2 83.79 1.53 1.1545 7 7 3 84.25 4.13 1.1494 1 5 5 84.42 1.68 1.1474 6 4 4 84.47 1.07 1.1470 4 16 0 84.92 1.01 1.1420 6 14 0 85.60 2.85 1.1347 2 16 2 85.78 5.82 1.1327 3 3 5 87.82 2.77 1.1116 6 6 4 88.13 4.47 1.1085 1 15 3 88.22 2.83 1.1076 3 17 1 88.49 2.14 1.1049 3 5 5 89.21 1.48 1.0978 7 9 3 89.61 2.18 1.0939 2 18 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.