Shortite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040184 Dickens B, Hyman A, Brown W E Journal of Research of the National Bureau of Standards - Physics and Chemistry 75A (1971) 129-135 Crystal structure of Ca2Na2(CO3)3 (shortite) Note: Y- and z-coordinates of Ca adjusted to match reported bond lengths CELL PARAMETERS: 4.9565 11.0438 7.1184 90.000 90.000 90.000 SPACE GROUP: Amm2 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.50000 0.21650 0.99600 1.000 0.570 Na 0.00000 0.00000 0.92630 1.000 1.260 Na 0.50000 0.00000 0.61220 1.000 0.997 C 0.00000 0.29610 0.16970 1.000 0.683 O 0.00000 0.19850 0.07420 1.000 1.290 O 0.22610 0.34560 0.21520 1.000 0.897 C 0.50000 0.00000 0.22530 1.000 0.773 O 0.50000 0.00000 0.04150 1.000 0.970 O 0.50000 0.10130 0.31110 1.000 1.220 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 10 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.084754216 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.81 39.42 5.9832 0 1 1 16.05 52.38 5.5219 0 2 0 17.90 61.67 4.9565 1 0 0 23.30 45.37 3.8169 1 1 1 24.13 1.70 3.6885 1 2 0 25.02 20.83 3.5592 0 0 2 27.27 19.96 3.2699 0 3 1 29.87 16.61 2.9916 0 2 2 30.93 16.33 2.8910 1 0 2 32.43 10.66 2.7610 0 4 0 32.81 23.28 2.7294 1 3 1 35.03 100.00 2.5612 1 2 2 36.25 48.16 2.4783 2 0 0 37.28 5.81 2.4120 1 4 0 38.82 21.37 2.3199 0 1 3 39.35 16.53 2.2896 2 1 1 41.39 38.88 2.1815 0 4 2 42.87 29.89 2.1095 0 5 1 43.05 8.11 2.1011 1 1 3 44.55 32.26 2.0338 2 0 2 45.42 19.91 1.9967 1 4 2 45.48 27.52 1.9944 0 3 3 45.95 23.29 1.9751 2 3 1 46.80 5.64 1.9410 1 5 1 47.65 17.81 1.9085 2 2 2 49.25 5.03 1.8502 1 3 3 49.42 27.60 1.8443 2 4 0 49.52 4.30 1.8406 0 6 0 51.34 4.15 1.7796 0 0 4 53.07 1.65 1.7255 1 6 0 54.15 6.66 1.6938 0 2 4 54.15 10.63 1.6936 2 1 3 54.81 8.47 1.6749 1 0 4 55.63 4.64 1.6522 3 0 0 56.17 8.96 1.6375 2 4 2 56.27 3.26 1.6349 0 6 2 56.96 6.10 1.6167 0 5 3 57.36 19.20 1.6064 2 5 1 57.50 13.94 1.6028 1 2 4 59.54 3.37 1.5527 1 6 2 60.07 5.80 1.5403 0 7 1 60.21 2.05 1.5370 1 5 3 63.04 2.84 1.4746 3 3 1 63.22 7.71 1.4709 1 7 1 64.42 9.29 1.4463 3 2 2 64.46 1.59 1.4455 2 0 4 65.14 3.01 1.4320 1 4 4 66.91 3.38 1.3984 2 2 4 68.79 2.07 1.3647 2 6 2 69.18 2.47 1.3580 1 1 5 69.41 5.06 1.3541 2 5 3 69.90 1.58 1.3458 3 1 3 71.65 4.49 1.3171 3 4 2 71.86 1.04 1.3138 0 7 3 72.21 2.86 1.3082 2 7 1 72.70 1.24 1.3007 3 5 1 73.89 2.98 1.2826 1 3 5 74.03 3.58 1.2806 2 4 4 74.75 2.21 1.2699 1 7 3 76.46 2.17 1.2457 1 8 2 76.95 7.08 1.2391 4 0 0 79.09 2.58 1.2108 3 0 4 79.21 2.13 1.2093 0 9 1 80.22 1.44 1.1966 0 5 5 81.36 4.57 1.1827 3 2 4 82.02 1.04 1.1748 1 9 1 82.40 1.02 1.1704 2 3 5 83.02 9.32 1.1632 1 5 5 83.12 1.76 1.1621 3 6 2 83.23 6.49 1.1608 2 7 3 83.31 1.80 1.1599 0 2 6 83.85 2.29 1.1538 1 0 6 84.66 1.09 1.1448 4 2 2 85.39 1.61 1.1368 2 6 4 85.99 1.10 1.1305 4 4 0 86.09 1.76 1.1294 1 2 6 86.36 3.27 1.1266 3 7 1 88.54 1.03 1.1044 0 10 0 89.71 1.59 1.0930 4 1 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.