Schrockingerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060232 Mereiter K Tschermaks Mineralogische und Petrographische Mitteilungen 35 (1986) 1-18 Crystal structure and crystallographic properties of a schrockingerite from Joachimsthal Locality: Joachimsthal, Czech Republic CELL PARAMETERS: 9.6300 9.6320 14.4050 91.440 92.270 120.170 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Na 0.98070 -0.01710 0.29110 1.000 2.400 Ca 0.65967 0.54833 0.22586 1.000 1.300 Ca 0.85297 0.28170 0.22560 1.000 1.300 Ca 0.39837 0.09304 0.22045 1.000 1.400 U 0.30069 0.63823 0.18883 1.000 1.000 O 0.28970 0.63250 0.06290 1.000 1.900 O 0.31150 0.64810 0.31190 1.000 2.200 C 0.04410 0.70690 0.19630 1.000 1.300 O 0.01790 0.56080 0.19090 1.000 1.800 O 0.19280 0.81730 0.18930 1.000 1.600 O -0.06560 0.73910 0.20740 1.000 1.800 C 0.62820 0.89630 0.20110 1.000 1.400 O 0.50800 0.92100 0.19180 1.000 1.700 O 0.58670 0.74530 0.19450 1.000 1.700 O 0.77120 0.00590 0.21620 1.000 1.900 C 0.23180 0.31190 0.19620 1.000 1.400 O 0.37590 0.43240 0.18950 1.000 1.600 O 0.12100 0.35070 0.19230 1.000 1.700 O 0.20150 0.17100 0.20660 1.000 1.900 S 0.65277 0.32185 0.38397 1.000 1.400 O 0.62880 0.16630 0.34580 1.000 2.000 O 0.51680 0.33890 0.34540 1.000 1.900 O 0.80220 0.45180 0.34730 1.000 1.900 O 0.66170 0.33000 0.48540 1.000 2.300 F 0.63650 0.30720 0.17440 1.000 1.500 Ow 0.74860 0.73960 0.36860 1.000 3.200 Ow 0.97860 0.23240 0.36860 1.000 3.200 Ow 0.23450 -0.00350 0.36420 1.000 3.100 Wa 0.65080 0.56030 0.05540 1.000 2.600 Ow 0.83380 0.22070 0.05770 1.000 2.600 Ow 0.37980 0.08860 0.04930 1.000 3.500 Ow 0.70960 0.62580 0.55680 1.000 2.600 Ow 0.91960 0.29840 0.55770 1.000 2.600 Ow 0.37990 0.08730 0.55660 1.000 2.800 Wa 0.93890 0.84270 0.02190 1.000 4.400 H 0.74700 0.68800 0.42500 1.000 6.300 H 0.69200 0.79600 0.37800 1.000 6.300 H 0.93500 0.24400 0.42500 1.000 6.300 H 0.09400 0.29100 0.37800 1.000 6.300 H 0.29800 0.05200 0.42000 1.000 6.300 H 0.17900 -0.11700 0.37400 1.000 6.300 H 0.82200 0.29200 0.01700 1.000 6.300 H 0.91400 0.20000 0.03500 1.000 6.300 H 0.46800 0.15700 0.01300 1.000 6.300 H 0.32100 -0.01600 0.01700 1.000 6.300 H 0.62300 0.63300 0.58300 1.000 6.300 H 0.67700 0.51400 0.54800 1.000 6.300 H 0.01700 0.39100 0.58400 1.000 6.300 H 0.83900 0.32900 0.54900 1.000 6.300 H 0.37800 -0.00400 0.58300 1.000 6.300 H 0.49000 0.16600 0.54800 1.000 6.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 21.15795877 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.15 23.67 14.3741 0 0 1 10.60 22.64 8.3475 -1 1 0 10.64 31.00 8.3159 0 1 0 10.65 14.64 8.3103 1 0 0 11.97 12.24 7.3906 -1 0 1 12.01 13.15 7.3665 0 -1 1 12.22 13.63 7.2450 -1 1 1 12.31 5.74 7.1924 1 -1 1 12.32 100.00 7.1871 0 0 2 12.57 1.99 7.0408 0 1 1 12.62 14.14 7.0131 1 0 1 15.81 24.78 5.6063 -1 0 2 15.87 1.74 5.5836 0 -1 2 16.21 2.85 5.4692 -1 1 2 16.34 24.95 5.4241 1 -1 2 16.72 24.38 5.3026 0 1 2 16.79 7.24 5.2805 1 0 2 18.43 13.05 4.8144 -1 2 0 18.44 15.89 4.8112 -2 1 0 18.51 18.02 4.7930 1 1 0 18.52 24.29 4.7914 0 0 3 19.59 1.62 4.5307 -1 2 1 19.69 3.74 4.5087 2 -1 1 19.90 2.58 4.4608 1 1 1 20.91 12.01 4.2485 0 -1 3 21.29 6.17 4.1738 -2 2 0 21.30 10.99 4.1706 -1 1 3 21.37 2.80 4.1580 0 2 0 21.38 12.26 4.1551 2 0 0 21.61 4.95 4.1127 -1 -1 2 21.82 4.61 4.0737 -2 1 2 21.89 1.81 4.0610 0 1 3 21.90 3.58 4.0577 -2 0 1 21.94 8.59 4.0510 0 -2 1 21.96 6.04 4.0476 1 -2 2 21.97 6.40 4.0464 1 0 3 22.13 5.17 4.0172 -2 2 1 22.23 6.43 3.9992 2 -2 1 22.49 2.61 3.9538 -1 2 2 22.57 6.43 3.9398 0 2 1 22.65 1.26 3.9264 2 -1 2 22.96 1.06 3.8732 1 1 2 24.16 7.10 3.6832 0 -2 2 24.57 9.42 3.6225 -2 2 2 24.76 2.33 3.5962 2 -2 2 24.78 1.29 3.5935 0 0 4 25.30 5.42 3.5204 0 2 2 25.40 8.35 3.5066 2 0 2 25.42 1.18 3.5042 -1 -1 3 25.71 1.03 3.4647 -2 1 3 25.90 1.64 3.4400 1 -2 3 26.42 5.59 3.3735 -1 0 4 26.50 4.39 3.3632 0 -1 4 26.58 2.65 3.3539 -1 2 3 26.78 2.09 3.3293 2 -1 3 26.93 5.84 3.3108 -1 1 4 27.10 3.47 3.2907 1 -1 4 27.55 2.15 3.2378 0 1 4 27.55 7.95 3.2375 -2 0 3 27.63 7.04 3.2280 1 0 4 28.30 5.05 3.1540 -2 3 0 28.44 12.77 3.1388 1 2 0 28.44 1.76 3.1379 2 1 0 28.48 4.91 3.1342 2 -2 3 28.72 3.21 3.1083 -2 -1 1 28.73 3.69 3.1071 -1 -2 1 28.75 9.60 3.1055 -3 1 1 28.80 3.64 3.0995 1 -3 1 28.82 2.22 3.0983 -3 2 1 28.90 3.15 3.0894 2 -3 1 29.07 6.84 3.0721 -2 3 1 29.16 3.14 3.0623 0 2 3 29.18 2.93 3.0606 3 -2 1 29.25 1.88 3.0528 -1 3 1 29.35 4.47 3.0427 3 -1 1 30.45 7.10 2.9355 -3 1 2 30.81 6.15 2.9025 2 -3 2 31.11 22.22 2.8748 0 0 5 31.12 3.06 2.8739 -2 3 2 31.32 1.36 2.8564 3 -2 2 31.59 4.90 2.8318 3 -1 2 31.81 6.47 2.8130 1 2 2 32.09 1.36 2.7896 1 1 4 32.17 11.64 2.7825 -3 3 0 32.30 6.70 2.7720 0 3 0 32.32 8.61 2.7701 3 0 0 32.33 1.99 2.7691 -1 0 5 32.55 1.27 2.7511 -3 0 1 32.58 1.94 2.7486 0 -3 1 33.04 1.91 2.7112 1 -1 5 33.13 8.27 2.7038 -1 -2 3 33.31 2.80 2.6900 3 0 1 33.51 1.91 2.6743 0 1 5 33.81 1.90 2.6513 0 2 4 33.97 2.21 2.6388 -3 0 2 34.05 4.67 2.6328 0 -3 2 34.25 6.11 2.6183 -2 3 3 34.47 1.82 2.6022 -3 3 2 34.87 4.31 2.5729 3 -1 3 35.35 1.13 2.5391 -1 -1 5 36.60 1.18 2.4555 0 -3 3 36.93 2.09 2.4340 -2 0 5 37.04 1.14 2.4268 -3 1 4 37.23 1.41 2.4150 -3 3 3 37.28 1.72 2.4121 1 -3 4 37.36 3.66 2.4072 -2 4 0 37.38 3.28 2.4056 -4 2 0 37.39 2.62 2.4049 -3 2 4 37.51 2.49 2.3975 3 -3 3 37.53 2.24 2.3965 2 2 0 37.54 1.66 2.3957 0 0 6 37.69 2.09 2.3864 2 -3 4 38.06 1.10 2.3644 -2 4 1 38.16 1.46 2.3583 2 -2 5 38.18 1.60 2.3573 4 -2 1 38.22 1.14 2.3548 -2 3 4 38.35 2.56 2.3469 0 3 3 38.48 2.17 2.3394 2 2 1 38.51 1.41 2.3377 3 0 3 38.56 1.14 2.3347 0 -1 6 38.83 2.44 2.3191 -2 -2 2 38.91 1.67 2.3149 -3 4 0 38.96 2.37 2.3118 3 -1 4 39.01 2.46 2.3090 -4 2 2 39.03 1.34 2.3077 -4 1 0 39.11 3.92 2.3030 3 1 0 39.16 2.60 2.3002 2 -4 2 39.17 1.06 2.3000 2 0 5 39.22 3.48 2.2973 -3 -1 1 39.23 1.03 2.2966 -1 -3 1 39.26 2.69 2.2951 1 -4 1 39.29 2.28 2.2932 -4 3 1 39.33 2.86 2.2906 2 1 4 39.38 1.06 2.2881 3 -4 1 39.60 4.61 2.2761 4 -3 1 39.79 4.36 2.2657 -1 4 1 40.00 1.43 2.2538 1 3 1 40.53 1.71 2.2256 1 -4 2 40.68 2.93 2.2181 -4 3 2 41.01 1.17 2.2008 -1 -1 6 41.18 1.15 2.1922 -2 -1 5 41.24 4.10 2.1889 -1 -2 5 41.27 1.51 2.1875 4 -3 2 41.55 1.11 2.1732 2 -4 3 41.56 2.77 2.1729 -1 4 2 41.89 1.35 2.1566 1 3 2 41.96 2.08 2.1530 3 1 2 42.40 1.12 2.1319 -2 0 6 42.43 4.23 2.1302 -3 -1 3 42.45 2.31 2.1295 -2 4 3 42.58 3.38 2.1235 -1 2 6 42.58 1.47 2.1233 -4 1 3 42.73 1.79 2.1163 4 -2 3 42.83 3.56 2.1112 2 -1 6 42.85 1.41 2.1106 -2 3 5 43.30 1.78 2.0898 2 2 3 43.36 1.24 2.0869 -4 4 0 43.53 1.30 2.0790 0 4 0 43.72 2.05 2.0703 2 -2 6 43.85 2.50 2.0646 4 -3 3 44.00 1.61 2.0579 -3 0 5 44.02 1.50 2.0572 1 2 5 44.09 1.59 2.0540 2 1 5 44.10 4.43 2.0534 0 0 7 44.23 1.31 2.0477 -1 4 3 44.46 1.05 2.0376 4 -1 3 44.63 1.92 2.0305 0 2 6 44.75 1.49 2.0251 3 1 3 44.82 3.59 2.0222 -1 0 7 45.16 1.34 2.0078 -3 3 5 45.56 1.26 1.9910 3 -3 5 45.58 2.31 1.9901 1 -1 7 45.82 2.65 1.9802 1 -4 4 46.08 2.58 1.9698 0 1 7 46.15 2.21 1.9670 -4 3 4 46.51 1.52 1.9527 -3 1 6 46.81 3.26 1.9409 1 -3 6 46.96 2.41 1.9349 -3 2 6 47.00 1.29 1.9335 -1 -1 7 47.22 1.57 1.9248 4 -3 4 47.53 4.42 1.9128 -5 3 0 47.56 4.71 1.9120 -2 5 0 47.68 1.60 1.9075 -1 4 4 47.76 1.68 1.9045 -5 3 1 47.76 4.64 1.9043 -3 -2 1 47.79 1.84 1.9033 2 -5 1 47.81 1.83 1.9025 -2 -2 5 48.00 1.10 1.8955 -2 3 6 48.40 1.11 1.8805 0 -2 7 48.63 1.15 1.8721 3 2 1 48.64 1.10 1.8719 0 4 3 48.90 1.09 1.8626 3 -1 6 49.06 1.74 1.8569 -3 -1 5 49.29 1.43 1.8487 -2 2 7 49.32 1.47 1.8477 -4 0 4 49.74 2.68 1.8332 5 -3 2 49.74 2.48 1.8332 -2 5 2 50.08 4.14 1.8215 -4 5 0 50.09 2.85 1.8210 -5 4 0 50.22 2.29 1.8166 -1 5 0 50.27 2.51 1.8151 -5 1 0 50.32 1.07 1.8132 -5 1 1 50.33 1.95 1.8131 1 4 0 50.35 1.57 1.8124 -4 -1 1 50.36 1.61 1.8121 -1 -4 1 50.36 2.83 1.8118 3 2 2 50.39 1.80 1.8110 -3 -2 3 50.77 1.23 1.7982 2 0 7 50.80 3.03 1.7974 -5 3 3 50.82 2.51 1.7968 0 0 8 50.83 1.15 1.7964 -3 4 5 50.84 2.92 1.7958 2 -5 3 51.06 1.68 1.7887 5 -1 1 51.15 1.98 1.7859 1 4 1 51.19 1.41 1.7845 -4 -1 2 51.21 1.69 1.7838 4 1 1 51.23 2.09 1.7832 -5 1 2 51.24 1.75 1.7830 -1 -4 2 51.34 1.52 1.7798 1 -5 2 51.52 1.60 1.7739 -5 4 2 51.72 1.55 1.7674 4 -5 2 51.97 1.13 1.7595 -3 1 7 52.49 1.41 1.7432 3 1 5 52.88 1.23 1.7315 2 -3 7 53.92 1.02 1.7003 -4 5 3 54.55 1.20 1.6821 4 -4 5 54.93 1.19 1.6714 1 2 7 55.18 1.00 1.6647 4 -2 6 55.91 1.03 1.6444 0 4 5 56.12 1.21 1.6390 3 2 4 58.86 1.32 1.5690 -2 5 5 58.88 1.13 1.5684 5 -3 5 59.47 1.04 1.5544 -4 3 7 59.60 1.07 1.5511 1 0 9 60.05 1.13 1.5407 -3 -2 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.