Chalconatronite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R160004 Mosset A, Bonnet J J, Galy J Zeitschrift fur Kristallographie 148 (1978) 165-177 Structure cristalline de la chalconatronite synthetique: Na2Cu(CO3)2*3H2O Locality: synthetic _database_code_amcsd 0010801 CELL PARAMETERS: 9.7052 6.0943 13.8045 90.000 91.796 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Na 0.66450 0.76330 0.20140 1.000 1.599 Na 0.60630 0.52230 0.40180 1.000 1.640 Cu 0.12300 0.99013 0.31960 1.000 1.171 C -0.07670 0.75960 0.32820 1.000 1.161 C 0.38220 0.84740 0.32480 1.000 1.107 O 0.03270 0.73800 0.38640 1.000 1.628 O -0.18110 0.63980 0.33220 1.000 1.642 O -0.06470 0.91770 0.26640 1.000 1.358 O 0.31320 0.72100 0.26550 1.000 1.801 O 0.51220 0.84650 0.33200 1.000 1.566 O 0.30940 0.97490 0.37830 1.000 1.226 O 0.03040 -0.73160 0.41830 1.000 1.985 O 0.32010 0.84550 0.57940 1.000 1.919 O 0.13060 0.89730 0.06870 1.000 2.048 H 0.00000 0.24000 0.48000 1.000 1.960 H 0.02000 0.44000 0.42000 1.000 1.960 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 9.743675190 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.98 1.21 8.0552 -1 0 1 11.31 26.78 7.8210 1 0 1 12.83 100.00 6.8989 0 0 2 15.90 4.74 5.5747 0 1 1 17.18 42.18 5.1604 1 1 0 18.29 2.63 4.8502 2 0 0 18.46 1.98 4.8072 1 1 1 19.43 6.16 4.5674 0 1 2 21.12 8.34 4.2071 -1 0 3 21.33 62.91 4.1657 -1 1 2 21.64 14.05 4.1063 1 0 3 21.68 8.95 4.0996 1 1 2 22.07 1.44 4.0276 -2 0 2 22.74 4.81 3.9105 2 0 2 23.44 2.53 3.7950 2 1 0 24.17 17.26 3.6823 -2 1 1 24.24 38.40 3.6711 0 1 3 24.48 5.97 3.6364 2 1 1 25.83 10.73 3.4494 0 0 4 26.17 3.26 3.4054 1 1 3 26.53 6.15 3.3601 -2 1 2 28.55 5.65 3.1265 3 0 1 29.76 14.32 3.0019 0 1 4 30.03 2.87 2.9755 0 2 1 30.76 6.55 2.9071 1 2 0 30.91 3.72 2.8926 2 1 3 30.94 15.04 2.8901 -1 1 4 31.32 4.01 2.8563 3 1 0 31.39 18.80 2.8500 -1 2 1 31.43 9.45 2.8459 1 1 4 31.51 1.57 2.8393 1 2 1 32.18 2.46 2.7818 3 1 1 33.37 3.73 2.6851 -3 0 3 33.48 7.04 2.6764 -1 0 5 33.56 2.01 2.6700 1 2 2 33.63 1.43 2.6653 -3 1 2 34.06 1.95 2.6326 1 0 5 34.31 7.87 2.6136 3 1 2 34.40 7.21 2.6070 3 0 3 34.71 1.07 2.5843 -2 1 4 35.50 8.08 2.5286 2 2 1 35.72 12.05 2.5138 0 1 5 36.57 5.06 2.4572 -3 1 3 36.73 1.99 2.4470 1 2 3 36.99 16.44 2.4300 -2 2 2 37.07 8.37 2.4251 4 0 0 37.41 2.85 2.4036 2 2 2 37.52 3.88 2.3969 3 1 3 39.46 1.16 2.2837 0 2 4 39.78 7.84 2.2658 4 0 2 39.92 6.58 2.2584 -2 1 5 40.44 2.35 2.2305 -3 1 4 40.78 2.77 2.2127 1 2 4 41.09 2.15 2.1969 -3 2 1 41.61 1.54 2.1707 3 1 4 42.39 4.96 2.1323 -3 0 5 43.45 22.33 2.0829 -2 2 4 43.79 12.36 2.0673 3 0 5 44.18 3.16 2.0498 2 2 4 44.24 2.88 2.0472 -4 1 3 45.00 4.48 2.0145 -3 2 3 45.09 15.01 2.0109 -1 2 5 45.33 3.67 2.0006 4 1 3 45.63 8.25 1.9883 1 3 0 46.17 1.06 1.9662 1 3 1 47.51 7.30 1.9138 -1 3 2 47.94 7.01 1.8975 4 2 0 49.02 2.96 1.8582 0 3 3 49.21 1.21 1.8517 -1 1 7 49.29 9.69 1.8487 5 1 0 49.55 1.08 1.8395 -5 1 1 50.24 1.09 1.8160 -3 1 6 50.74 3.39 1.7992 -5 1 2 51.62 1.68 1.7708 -4 1 5 51.71 2.24 1.7678 5 0 3 51.73 6.41 1.7670 -2 1 7 52.51 3.55 1.7426 -2 3 3 52.82 1.39 1.7333 -5 1 3 52.86 5.94 1.7319 2 1 7 52.89 2.13 1.7311 -2 2 6 53.10 2.16 1.7247 0 0 8 53.23 5.50 1.7210 4 1 5 53.25 1.29 1.7201 3 3 0 53.57 1.22 1.7107 3 2 5 53.58 1.47 1.7104 -3 3 1 53.70 2.58 1.7070 -3 0 7 53.84 1.37 1.7027 2 2 6 55.25 2.92 1.6625 3 3 2 55.87 1.69 1.6456 4 2 4 55.93 1.29 1.6440 -1 1 8 56.13 2.08 1.6386 -1 2 7 56.23 2.06 1.6360 0 3 5 56.45 1.09 1.6302 -5 2 1 56.67 3.18 1.6244 1 2 7 56.83 3.30 1.6201 5 2 1 57.18 1.23 1.6110 -5 0 5 57.24 5.23 1.6095 5 1 4 57.28 1.10 1.6083 1 3 5 59.31 1.96 1.5580 -6 1 1 59.45 1.03 1.5549 -5 2 3 60.01 1.28 1.5415 2 3 5 60.55 1.03 1.5291 5 2 3 60.79 1.79 1.5236 0 4 0 62.06 2.26 1.4955 1 4 1 62.34 1.15 1.4895 -1 2 8 62.35 2.25 1.4892 -3 2 7 62.70 1.27 1.4819 -6 0 4 63.45 1.42 1.4661 4 3 3 63.85 2.33 1.4578 3 2 7 65.33 1.35 1.4284 1 4 3 65.41 1.37 1.4268 -4 0 8 65.54 1.06 1.4242 -5 2 5 65.78 2.14 1.4196 2 4 2 66.31 1.19 1.4095 2 1 9 66.49 3.38 1.4063 -6 2 2 66.70 1.66 1.4024 -3 0 9 67.32 1.24 1.3909 6 2 2 68.60 1.21 1.3681 -4 3 5 68.70 2.45 1.3663 -2 3 7 69.60 2.03 1.3508 1 2 9 69.65 1.15 1.3499 2 3 7 69.96 1.38 1.3447 4 3 5 71.22 1.06 1.3241 -1 4 5 72.82 1.03 1.2987 1 3 8 75.14 1.32 1.2643 4 4 2 75.27 1.05 1.2625 -6 3 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.