Shomiokite-(Y) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060670 Grice J D The Canadian Mineralogist 34 (1996) 649-655 The crystal structure of shomiokite-(Y) CELL PARAMETERS: 10.0241 17.3150 5.9343 90.000 90.000 90.000 SPACE GROUP: Pbn2_1 ATOM X Y Z OCCUPANCY ISO(B) Y 0.32164 0.16175 0.00000 1.000 0.869 Na 0.62620 0.04720 0.27820 1.000 2.300 Na -0.01550 -0.08100 -0.22270 1.000 2.329 Na 0.36110 0.36270 0.28710 1.000 2.358 C -0.19500 0.19410 0.27400 1.000 1.490 C 0.12100 0.07770 -0.23000 1.000 1.840 C 0.55100 0.10160 -0.22200 1.000 1.598 O -0.11670 0.20330 0.45000 1.000 2.111 O 0.23140 0.24640 -0.27100 1.000 1.942 O -0.20080 0.13110 0.17100 1.000 2.103 O 0.09020 0.12640 -0.06400 1.000 2.095 O 0.24740 0.06740 -0.26300 1.000 1.832 O 0.03030 0.04600 -0.34400 1.000 2.106 O 0.50020 0.06260 -0.05700 1.000 1.887 O -0.00440 0.33220 0.23400 1.000 1.608 O 0.65370 0.07660 -0.32700 1.000 2.019 O 0.19150 0.22650 0.29000 1.000 2.690 O 0.48420 0.19490 0.29300 1.000 3.129 O 0.27840 0.06480 0.28600 1.000 2.461 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 15 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 6.404615992 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.20 6.54 8.6752 1 1 0 10.22 9.66 8.6575 0 2 0 13.51 56.48 6.5521 1 2 0 17.37 100.00 5.1065 1 0 1 17.70 10.54 5.0121 2 0 0 17.73 6.90 5.0018 1 3 0 18.11 30.83 4.8980 1 1 1 18.12 88.83 4.8948 0 2 1 18.43 37.69 4.8144 2 1 0 20.19 24.27 4.3984 1 2 1 20.48 24.86 4.3376 2 2 0 20.52 37.50 4.3288 0 4 0 22.37 6.35 3.9740 1 4 0 23.51 12.41 3.7843 2 3 0 23.80 19.81 3.7388 2 1 1 25.44 21.66 3.5019 2 2 1 25.47 21.01 3.4972 0 4 1 27.00 21.15 3.3020 1 4 1 27.18 7.64 3.2808 3 1 0 27.25 5.42 3.2732 1 5 0 27.96 18.69 3.1908 2 3 1 28.64 3.51 3.1173 3 2 0 30.12 13.87 2.9671 0 0 2 30.71 1.45 2.9116 3 0 1 31.15 26.45 2.8712 3 1 1 31.19 23.02 2.8680 2 4 1 31.40 54.23 2.8491 2 5 0 31.88 3.57 2.8075 1 1 2 31.88 7.79 2.8069 0 2 2 32.44 4.08 2.7597 3 2 1 33.14 35.61 2.7029 1 2 2 34.50 25.58 2.5995 3 3 1 34.56 18.50 2.5952 0 6 1 34.93 1.72 2.5684 2 5 1 35.15 2.44 2.5533 2 0 2 35.17 3.92 2.5519 1 3 2 35.54 18.20 2.5260 2 1 2 35.74 24.71 2.5124 1 6 1 35.91 1.76 2.5009 2 6 0 36.22 14.49 2.4802 4 1 0 36.70 1.68 2.4490 2 2 2 36.72 2.63 2.4474 0 4 2 37.22 1.49 2.4159 3 4 1 37.84 19.57 2.3776 1 4 2 39.19 7.78 2.2987 4 3 0 39.37 9.73 2.2884 4 1 1 40.44 3.04 2.2307 4 2 1 40.48 26.89 2.2286 3 5 1 40.52 8.01 2.2262 1 7 1 40.68 5.26 2.2181 2 7 0 41.01 2.73 2.2007 3 1 2 41.04 9.65 2.1992 2 4 2 41.06 1.64 2.1983 1 5 2 41.34 1.80 2.1840 3 6 0 41.64 1.12 2.1688 4 4 0 41.73 5.45 2.1644 0 8 0 42.16 27.87 2.1435 4 3 1 42.74 2.72 2.1156 1 8 0 43.56 6.80 2.0777 2 7 1 43.71 51.64 2.0709 3 3 2 43.76 20.34 2.0687 0 6 2 44.19 1.25 2.0496 3 6 1 44.56 11.18 2.0334 0 8 1 44.63 11.55 2.0302 4 5 0 44.73 6.63 2.0260 1 6 2 45.52 2.50 1.9928 1 8 1 45.55 1.54 1.9915 5 1 0 45.97 5.40 1.9744 3 4 2 46.81 11.92 1.9407 1 0 3 47.12 4.41 1.9286 1 1 3 47.13 9.81 1.9284 0 2 3 47.32 1.16 1.9209 4 5 1 47.49 3.41 1.9145 4 0 2 47.55 13.09 1.9123 2 6 2 47.80 8.16 1.9029 4 1 2 47.89 5.14 1.8994 5 0 1 48.04 7.63 1.8938 5 3 0 48.05 5.33 1.8937 1 2 3 48.09 2.17 1.8922 4 6 0 48.16 4.78 1.8894 1 9 0 48.20 8.59 1.8880 5 1 1 48.28 6.61 1.8851 3 7 1 48.30 7.49 1.8842 2 8 1 48.71 3.40 1.8694 4 2 2 48.75 6.42 1.8681 3 5 2 50.15 4.57 1.8192 5 4 0 50.21 1.21 1.8172 4 3 2 50.59 3.57 1.8042 5 3 1 50.64 3.58 1.8027 4 6 1 50.71 2.88 1.8004 1 9 1 50.72 1.27 1.7998 2 2 3 50.74 1.30 1.7992 0 4 3 51.43 5.25 1.7766 2 7 2 51.61 5.16 1.7709 1 4 3 51.94 2.38 1.7604 4 7 0 52.18 4.00 1.7531 2 3 3 52.70 1.06 1.7370 3 8 1 52.88 3.55 1.7315 0 10 0 53.17 14.75 1.7226 1 8 2 53.29 7.74 1.7191 2 9 1 53.72 3.08 1.7062 1 10 0 53.86 1.11 1.7022 3 0 3 54.14 8.73 1.6940 3 1 3 54.16 4.04 1.6934 2 4 3 54.18 2.99 1.6930 1 5 3 54.36 4.82 1.6877 4 7 1 54.79 5.23 1.6755 4 5 2 54.96 3.99 1.6707 6 0 0 55.08 6.80 1.6673 3 9 0 55.15 2.48 1.6653 5 5 1 55.58 4.80 1.6536 5 1 2 55.65 12.06 1.6516 3 7 2 56.09 2.04 1.6398 1 10 1 56.21 2.00 1.6366 2 10 0 56.35 5.63 1.6327 3 3 3 56.39 1.87 1.6316 0 6 3 56.40 7.88 1.6314 5 2 2 56.65 1.01 1.6249 2 5 3 57.20 5.72 1.6104 1 6 3 57.56 1.98 1.6013 6 1 1 57.75 3.43 1.5964 5 3 2 57.86 1.46 1.5937 1 9 2 58.14 1.48 1.5866 5 6 1 58.36 3.52 1.5811 6 2 1 58.45 1.94 1.5790 4 8 1 58.50 1.27 1.5777 2 10 1 59.29 1.53 1.5586 6 4 0 59.34 1.25 1.5575 5 7 0 59.69 1.66 1.5492 6 3 1 59.80 1.41 1.5465 4 1 3 60.62 3.69 1.5276 3 5 3 60.65 1.79 1.5268 1 7 3 61.22 2.30 1.5140 4 7 2 61.51 2.50 1.5075 6 4 1 61.56 1.46 1.5065 5 7 1 61.66 1.64 1.5042 1 11 1 61.88 3.10 1.4994 4 3 3 62.62 5.49 1.4836 0 0 4 62.88 3.14 1.4780 4 9 1 62.96 1.57 1.4763 2 7 3 63.74 1.77 1.4601 0 8 3 63.95 1.17 1.4559 2 11 1 64.06 1.73 1.4535 3 9 2 64.39 3.47 1.4469 1 2 4 64.44 2.21 1.4459 6 6 0 65.37 1.26 1.4276 5 8 1 65.88 2.04 1.4178 2 1 4 66.14 1.57 1.4128 7 2 0 66.64 1.78 1.4034 5 1 3 66.70 1.79 1.4022 3 7 3 67.26 1.55 1.3921 7 0 1 67.38 1.06 1.3899 1 4 4 67.38 1.73 1.3898 5 2 3 67.45 2.53 1.3885 1 12 1 67.47 1.64 1.3881 5 9 0 67.66 2.96 1.3847 3 11 1 69.09 1.54 1.3596 7 4 0 70.12 1.43 1.3420 6 5 2 70.25 2.75 1.3399 2 11 2 70.67 1.12 1.3330 4 11 0 70.87 1.85 1.3297 2 9 3 71.14 1.12 1.3252 7 4 1 71.47 1.43 1.3200 3 3 4 71.61 2.12 1.3178 5 8 2 71.73 3.53 1.3159 2 5 4 71.78 1.07 1.3151 4 7 3 72.46 3.19 1.3044 5 5 3 72.56 1.81 1.3029 0 10 3 72.76 1.17 1.2998 6 6 2 73.27 2.02 1.2920 1 10 3 73.34 2.91 1.2908 6 8 1 74.37 2.34 1.2756 7 2 2 74.53 1.96 1.2732 4 1 4 75.06 2.56 1.2655 5 6 3 75.26 2.59 1.2627 6 2 3 75.59 1.64 1.2580 2 13 1 75.71 1.63 1.2562 2 12 2 75.88 3.25 1.2538 7 6 1 77.18 1.73 1.2360 7 4 2 77.39 1.01 1.2332 2 7 4 77.81 1.87 1.2275 1 14 0 78.06 1.19 1.2243 6 4 3 78.70 2.53 1.2159 4 11 2 78.79 1.20 1.2147 1 8 4 78.85 1.92 1.2139 8 2 1 79.00 2.04 1.2120 5 11 1 79.06 1.39 1.2112 3 13 1 79.10 1.04 1.2108 0 14 1 79.29 3.01 1.2083 4 9 3 79.45 1.48 1.2063 1 13 2 80.12 2.15 1.1978 4 5 4 80.26 1.05 1.1961 2 11 3 80.41 1.30 1.1943 7 8 0 81.62 1.67 1.1796 8 4 1 81.72 1.02 1.1783 6 10 1 82.61 1.78 1.1679 5 3 4 83.30 1.51 1.1600 7 0 3 83.68 2.40 1.1557 3 11 3 83.80 1.80 1.1543 8 0 2 83.86 1.25 1.1537 4 13 1 84.25 1.18 1.1493 8 6 0 84.68 1.04 1.1446 0 4 5 85.80 1.43 1.1325 2 3 5 87.04 1.15 1.1195 1 10 4 87.38 1.26 1.1161 3 1 5 87.55 1.34 1.1143 6 10 2 88.15 1.67 1.1083 3 9 4 88.19 1.11 1.1079 7 8 2 88.46 1.17 1.1052 2 15 1 89.05 1.08 1.0994 6 8 3 89.91 1.64 1.0911 1 6 5 89.91 1.01 1.0911 3 15 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.