Caysichite-(Y) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080143 Mellini M, Merlino S The Canadian Mineralogist 16 (1978) 81-88 Caysichite: A double crankshaft chain structure CELL PARAMETERS: 13.2820 13.9940 9.7200 90.000 90.000 90.000 SPACE GROUP: Ccm2_1 ATOM X Y Z OCCUPANCY ISO(B) Y 0.14030 0.17100 0.04220 1.000 0.962 Ca 0.14710 0.16470 0.45740 0.750 1.195 Y 0.14710 0.16470 0.45740 0.250 1.195 Si 0.39900 0.11030 0.08800 1.000 0.301 Si 0.40690 0.11180 0.40390 1.000 0.103 O 0.36720 0.00000 0.06180 1.000 0.232 O 0.37740 0.00000 0.43110 1.000 0.805 O 0.43900 0.12280 0.24570 1.000 0.621 O 0.30920 0.18080 0.05590 1.000 0.541 O 0.31870 0.18310 0.45550 1.000 0.702 O 0.49530 0.13820 -0.00540 1.000 1.196 Wa 0.15200 0.27800 0.24820 1.000 0.894 Wa 0.34780 0.00000 0.74450 1.000 6.532 Wa 0.16980 0.00000 0.52970 0.500 2.612 OH 0.16980 0.00000 0.52970 0.500 2.612 C 0.06810 0.15270 0.75620 1.000 0.890 C 0.16220 0.00000 0.18510 1.000 0.680 O 0.16320 0.13810 0.77010 1.000 2.410 O 0.02260 0.15970 0.64070 1.000 1.260 O 0.02000 0.16350 0.86930 1.000 1.090 O 0.13910 0.00000 0.05830 1.000 1.590 O 0.17210 0.08090 0.25380 1.000 0.690 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 7.304822836 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.18 2.94 9.6337 1 1 0 12.65 74.34 6.9970 0 2 0 12.94 84.29 6.8424 1 1 1 16.16 22.29 5.4834 2 0 1 18.25 86.77 4.8600 0 0 2 20.18 57.27 4.4011 1 3 0 20.47 3.04 4.3391 1 1 2 20.58 13.25 4.3159 2 2 1 21.05 30.17 4.2211 3 1 0 22.17 17.53 4.0093 1 3 1 22.27 17.61 3.9916 0 2 2 22.67 4.80 3.9220 2 0 2 22.97 16.25 3.8718 3 1 1 25.46 57.23 3.4985 0 4 0 26.05 6.66 3.4212 2 2 2 26.85 100.00 3.3205 4 0 0 27.34 10.36 3.2623 1 3 2 27.78 25.51 3.2112 3 3 0 28.00 13.53 3.1869 3 1 2 28.40 37.40 3.1422 4 0 1 28.84 15.67 3.0953 2 4 0 29.08 62.88 3.0710 1 1 3 29.29 3.01 3.0491 3 3 1 29.78 1.38 2.9998 4 2 0 30.30 31.83 2.9493 2 4 1 31.51 8.88 2.8393 0 4 2 32.66 26.96 2.7417 4 0 2 32.70 22.13 2.7387 1 5 0 33.33 23.71 2.6884 2 2 3 33.45 40.04 2.6792 3 3 2 34.01 3.76 2.6360 1 5 1 34.36 5.67 2.6098 5 1 0 34.37 71.63 2.6092 1 3 3 34.91 24.05 2.5702 3 1 3 35.16 3.47 2.5527 4 2 2 35.62 2.99 2.5205 5 1 1 36.99 15.99 2.4300 0 0 4 37.34 1.49 2.4084 4 4 0 37.70 17.05 2.3859 1 5 2 38.20 2.65 2.3562 1 1 4 38.51 3.77 2.3377 4 4 1 38.60 38.80 2.3323 0 6 0 39.02 1.64 2.3083 5 3 0 39.18 1.68 2.2993 5 1 2 39.19 5.62 2.2986 3 5 1 39.25 3.03 2.2955 0 2 4 39.49 6.29 2.2820 2 0 4 39.51 6.69 2.2808 3 3 3 40.15 4.15 2.2459 5 3 1 40.30 7.68 2.2381 2 4 3 40.76 17.53 2.2137 6 0 0 41.85 8.09 2.1584 6 0 1 41.86 5.68 2.1580 4 4 2 42.10 4.51 2.1463 2 6 1 42.49 1.27 2.1273 1 3 4 42.50 23.38 2.1271 3 5 2 42.85 5.29 2.1106 6 2 0 42.95 16.39 2.1060 3 1 4 43.02 32.69 2.1027 0 6 2 43.26 13.65 2.0916 1 5 3 43.40 10.59 2.0851 5 3 2 43.90 5.01 2.0625 6 2 1 44.58 14.49 2.0325 5 1 3 45.00 3.96 2.0145 6 0 2 45.23 7.00 2.0046 2 6 2 45.91 1.81 1.9769 1 7 0 46.30 8.91 1.9610 4 0 4 46.89 18.80 1.9377 3 3 4 46.93 3.84 1.9359 6 2 2 47.01 6.20 1.9329 4 4 3 47.17 6.61 1.9267 5 5 0 47.65 8.49 1.9086 4 6 0 47.73 10.87 1.9056 1 1 5 48.15 1.74 1.8900 5 5 1 48.19 5.14 1.8882 4 2 4 48.41 7.86 1.8802 7 1 0 48.42 24.70 1.8800 5 3 3 48.81 9.27 1.8657 2 0 5 49.37 1.33 1.8460 7 1 1 49.89 2.06 1.8278 6 0 3 50.06 3.94 1.8220 3 7 0 50.11 22.11 1.8204 2 6 3 50.19 1.44 1.8176 1 5 4 50.64 9.11 1.8027 2 2 5 50.99 1.35 1.7911 5 5 2 51.38 3.21 1.7784 5 1 4 51.38 20.75 1.7783 1 3 5 51.44 19.57 1.7765 4 6 2 51.69 5.29 1.7684 6 2 3 51.77 3.89 1.7657 3 1 5 52.03 18.89 1.7576 7 3 0 52.16 3.91 1.7536 7 1 2 52.41 2.06 1.7458 6 4 2 52.94 1.26 1.7295 7 3 1 53.73 3.24 1.7061 3 7 2 54.10 1.49 1.6951 3 5 4 54.23 1.86 1.6916 2 8 0 54.36 3.43 1.6876 1 7 3 54.54 3.90 1.6827 0 6 4 54.71 2.69 1.6776 4 0 5 54.86 6.54 1.6736 5 3 4 55.11 4.96 1.6665 2 8 1 55.24 3.28 1.6630 3 3 5 55.33 1.61 1.6602 8 0 0 55.49 10.56 1.6560 5 5 3 55.60 14.88 1.6528 7 3 2 55.86 2.66 1.6459 0 8 2 56.21 2.78 1.6365 8 0 1 56.21 6.92 1.6364 6 0 4 56.60 3.68 1.6262 7 1 3 56.83 4.56 1.6200 0 0 6 57.39 11.12 1.6056 6 6 0 57.71 1.80 1.5976 1 1 6 57.71 1.18 1.5976 2 8 2 58.20 2.41 1.5852 1 5 5 58.24 5.36 1.5841 6 6 1 58.77 5.54 1.5711 8 0 2 59.27 3.05 1.5590 5 1 5 59.89 14.04 1.5443 1 9 0 60.75 12.48 1.5246 6 6 2 61.28 1.08 1.5127 4 4 5 61.81 6.80 1.5010 4 6 4 61.88 6.05 1.4995 2 8 3 62.11 7.78 1.4944 7 5 2 62.46 7.98 1.4869 5 3 5 62.90 3.14 1.4776 8 0 3 63.04 2.16 1.4747 4 8 2 63.17 2.30 1.4718 1 9 2 63.37 1.66 1.4676 9 1 0 63.40 4.35 1.4670 3 9 0 63.71 4.57 1.4607 6 0 5 63.85 3.53 1.4577 3 7 4 63.90 5.80 1.4569 2 6 5 63.94 4.58 1.4560 4 0 6 64.21 1.24 1.4506 3 9 1 64.80 7.39 1.4386 6 6 3 65.08 2.87 1.4332 8 4 2 65.11 2.34 1.4327 5 7 3 65.25 3.67 1.4299 6 2 5 65.55 1.40 1.4241 7 3 4 66.12 2.94 1.4133 7 5 3 66.58 4.03 1.4045 3 9 2 67.13 1.10 1.3943 1 5 6 67.58 1.12 1.3861 1 7 5 68.13 1.67 1.3764 5 1 6 68.13 1.50 1.3762 7 7 0 68.24 1.01 1.3744 1 1 7 68.35 2.17 1.3725 6 8 0 68.57 2.67 1.3685 5 5 5 69.00 6.06 1.3611 8 4 3 69.11 5.62 1.3592 2 0 7 69.50 1.95 1.3526 8 6 0 70.13 2.62 1.3419 5 9 0 70.45 1.21 1.3366 3 5 6 70.59 1.12 1.3342 2 2 7 70.89 1.09 1.3294 3 7 5 70.89 3.28 1.3293 5 9 1 71.21 6.11 1.3242 1 3 7 71.42 1.31 1.3208 6 8 2 71.53 1.04 1.3190 7 5 4 72.40 2.13 1.3054 4 8 4 72.55 1.97 1.3030 8 6 2 73.17 1.96 1.2935 5 9 2 74.33 3.90 1.2761 2 8 5 74.96 6.82 1.2669 2 4 7 75.18 4.57 1.2638 6 8 3 75.27 4.59 1.2625 8 0 5 75.35 5.12 1.2613 2 10 3 75.73 2.38 1.2559 3 9 4 75.74 1.86 1.2558 1 11 1 76.70 1.73 1.2424 8 2 5 76.89 2.23 1.2400 5 5 6 76.90 1.80 1.2398 5 9 3 76.99 5.73 1.2385 1 5 7 77.03 3.78 1.2380 6 6 5 77.94 2.23 1.2259 5 1 7 78.03 2.10 1.2246 6 4 6 79.09 3.33 1.2108 9 5 3 79.22 4.49 1.2092 1 9 5 79.71 1.32 1.2030 11 1 0 79.73 2.71 1.2027 7 9 0 80.15 2.54 1.1975 3 5 7 80.77 6.24 1.1899 5 3 7 80.96 1.00 1.1875 8 4 5 81.63 1.03 1.1795 1 11 3 81.90 1.91 1.1763 6 0 7 82.06 4.05 1.1743 2 6 7 82.32 1.10 1.1713 9 1 5 82.52 4.58 1.1689 11 3 0 82.63 2.49 1.1677 11 1 2 82.65 3.36 1.1674 7 9 2 82.76 1.48 1.1662 0 12 0 82.82 2.55 1.1655 10 0 4 83.82 2.56 1.1542 10 6 0 85.01 1.33 1.1410 4 0 8 85.04 1.18 1.1407 2 12 1 85.12 2.93 1.1398 9 3 5 85.15 1.62 1.1395 5 11 1 85.42 6.43 1.1365 11 3 2 85.44 1.10 1.1364 3 3 8 85.66 2.05 1.1340 0 12 2 86.26 1.18 1.1276 7 5 6 86.27 1.07 1.1275 7 9 3 86.37 2.00 1.1265 5 5 7 86.71 3.09 1.1229 10 6 2 86.72 1.03 1.1228 4 6 7 86.88 1.35 1.1212 6 8 5 87.04 1.02 1.1195 2 10 5 87.21 1.66 1.1178 1 9 6 87.49 1.05 1.1150 6 4 7 87.95 2.00 1.1103 8 6 5 88.55 5.38 1.1044 5 9 5 88.96 1.24 1.1003 4 12 0 89.02 1.01 1.0997 12 0 1 89.33 1.14 1.0967 10 0 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.