Chabazite-Ca Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050075 Gualtieri A F Journal of Applied Crystallography 33 (2000) 267-278 Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality: Keller, Nidda, Germany CELL PARAMETERS: 9.3994 9.3994 9.3994 94.278 94.278 94.278 SPACE GROUP: R-3m ATOM X Y Z OCCUPANCY ISO(B) Si 0.10480 0.32600 0.87020 0.710 2.763 Al 0.10480 0.32600 0.87020 0.290 2.763 O 0.25670 0.74330 0.00000 1.000 2.606 O 0.14550 0.85450 0.50000 1.000 2.527 O 0.26190 0.26190 0.88440 1.000 5.448 O 0.01160 0.01160 0.31360 1.000 4.816 Ca 0.00000 0.00000 0.00000 0.100 1.737 Ca 0.19650 0.19650 0.19650 0.070 6.317 Ca 0.38440 0.38440 0.38440 0.030 5.606 Ca 0.61670 0.61670 0.19170 0.240 6.317 Wa 0.50000 0.50000 0.00000 0.850 5.527 Wa 0.26640 0.26640 0.53700 0.630 15.002 Wa 0.23370 0.38930 0.51160 0.460 6.317 Wa 0.37440 -0.37440 0.50000 0.430 5.527 Wa 0.58220 0.58220 0.49720 0.310 6.317 Wa 0.24370 0.24370 0.24370 0.930 5.527 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 6.857873746 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.47 2.78 9.3427 1 0 0 12.85 2.43 6.8898 0 -1 1 13.94 37.08 6.3551 1 1 0 15.98 38.77 5.5451 1 -1 1 17.72 17.85 5.0056 1 1 1 19.00 3.42 4.6714 2 0 0 20.56 100.00 4.3198 0 -1 2 21.95 2.33 4.0497 2 1 0 22.35 1.75 3.9778 1 -2 1 23.00 13.94 3.8664 2 -1 1 24.86 34.39 3.5812 2 1 1 25.86 6.57 3.4449 0 -2 2 27.60 4.74 3.2322 2 -2 1 28.08 6.94 3.1776 2 2 0 28.66 1.81 3.1142 2 -1 2 30.55 98.82 2.9262 -1 -1 3 30.70 8.67 2.9125 2 2 1 30.99 39.80 2.8855 3 1 0 32.29 5.85 2.7725 2 -2 2 33.40 7.47 2.6827 3 1 1 34.44 9.66 2.6041 2 -3 1 34.88 3.63 2.5721 3 -2 1 35.92 9.71 2.4999 3 2 0 38.18 1.21 2.3571 2 -3 2 38.26 2.01 2.3524 3 2 1 38.99 1.94 2.3102 3 -2 2 39.62 2.01 2.2746 -1 -1 4 40.79 1.11 2.2120 4 -1 1 42.61 1.36 2.1218 -1 -2 4 42.83 1.01 2.1114 3 2 2 43.35 5.64 2.0874 4 -2 1 43.93 1.81 2.0610 3 -3 2 45.61 1.42 1.9889 2 -4 2 46.69 1.50 1.9453 0 -3 4 47.59 3.89 1.9109 3 -4 1 48.73 4.07 1.8685 5 0 0 49.13 4.59 1.8543 3 3 2 50.52 3.97 1.8066 3 -4 2 50.58 3.37 1.8045 4 -1 3 50.58 11.32 1.8045 5 1 0 51.17 1.16 1.7852 4 -3 2 51.68 2.91 1.7686 -1 -2 5 52.83 1.40 1.7330 4 3 1 53.18 7.44 1.7225 0 -4 4 54.14 1.80 1.6939 -2 -2 5 54.21 1.81 1.6922 5 -1 2 55.04 1.67 1.6685 3 3 3 55.90 2.93 1.6449 -1 -3 5 56.17 1.69 1.6376 4 -3 3 58.05 1.37 1.5888 4 4 0 59.38 3.50 1.5564 0 -1 6 59.47 1.01 1.5543 5 -1 3 60.95 3.45 1.5201 0 -4 5 61.21 2.22 1.5143 0 -2 6 62.58 1.34 1.4844 3 -5 3 63.59 1.26 1.4631 -2 -2 6 64.18 1.20 1.4511 4 -5 2 65.51 1.68 1.4248 5 3 2 66.01 1.14 1.4152 6 -3 1 66.56 1.68 1.4049 5 4 0 66.56 3.00 1.4049 6 2 1 68.96 2.67 1.3618 6 -3 2 70.16 2.30 1.3413 6 2 2 71.10 3.58 1.3259 3 -6 3 76.78 1.32 1.2414 5 5 1 77.95 1.15 1.2257 6 -4 3 80.07 2.81 1.1984 7 -1 3 82.62 1.16 1.1678 8 0 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.