Crichtonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090006 Grey I E, Lloyd D J, White J S American Mineralogist 61 (1976) 1203-1212 The structure of crichtonite and its relationship to senaite CELL PARAMETERS: 9.2150 9.2150 9.2150 68.762 68.762 68.762 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) Sr 0.00000 0.00000 0.00000 0.700 0.622 Pb 0.00000 0.00000 0.00000 0.100 0.622 La 0.00000 0.00000 0.00000 0.050 0.622 Ce 0.00000 0.00000 0.00000 0.050 0.622 Mn 0.50000 0.50000 0.50000 0.700 0.085 Fe 0.50000 0.50000 0.50000 0.300 0.085 Fe 0.31002 0.31002 0.31002 1.000 0.305 Fe 0.34821 0.01996 0.12540 0.733 0.303 Ti 0.34821 0.01996 0.12540 0.267 0.303 Ti 0.30861 0.15018 0.71802 1.000 0.388 Ti 0.47337 0.64054 0.08370 1.000 0.334 O 0.30300 0.37824 0.62878 1.000 1.000 O 0.15029 0.93711 0.23654 1.000 0.880 O 0.91852 0.30110 0.45916 1.000 0.630 O 0.14475 0.98866 0.51544 1.000 0.750 O 0.39014 0.13445 0.48615 1.000 0.640 O 0.70853 0.07152 0.24216 1.000 0.610 O 0.21402 0.21402 0.21402 1.000 0.710 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 15.14100718 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.68 6.35 8.2799 1 0 0 12.96 3.30 6.8334 1 1 0 17.04 3.41 5.2036 0 -1 1 19.60 8.96 4.5300 2 1 1 20.15 5.82 4.4058 1 -1 1 21.29 2.21 4.1733 2 1 0 21.46 2.72 4.1400 2 0 0 23.40 15.86 3.8009 2 2 1 25.50 2.47 3.4933 2 2 2 26.08 73.55 3.4167 2 2 0 27.53 4.11 3.2397 2 -1 1 29.09 59.85 3.0693 3 1 1 29.74 29.92 3.0043 1 -2 1 30.83 43.35 2.9004 3 1 2 30.83 56.65 2.9004 3 2 1 31.32 9.61 2.8561 3 0 1 31.32 58.39 2.8561 3 1 0 31.48 12.30 2.8415 3 2 2 32.44 24.87 2.7600 2 -1 2 32.44 23.90 2.7600 3 0 0 33.91 30.79 2.6437 3 0 2 33.91 9.26 2.6437 3 2 0 34.47 9.06 2.6018 0 -2 2 36.19 48.56 2.4822 1 -2 2 36.19 3.65 2.4822 2 -2 1 36.86 14.83 2.4382 3 -1 1 36.86 15.58 2.4382 1 -1 3 36.97 18.28 2.4315 -1 0 3 38.66 2.15 2.3289 3 3 3 39.96 17.91 2.2562 3 -1 2 39.96 35.16 2.2562 2 -1 3 40.09 4.65 2.2490 4 1 2 42.09 43.00 2.1470 4 0 1 42.09 7.21 2.1470 4 1 0 42.53 3.59 2.1257 4 2 3 42.53 4.48 2.1257 4 3 2 43.58 1.81 2.0768 4 1 3 43.58 1.81 2.0768 4 3 1 44.37 3.39 2.0415 4 3 3 44.67 1.64 2.0286 3 -2 1 45.71 1.45 1.9847 3 -1 3 46.15 6.61 1.9668 2 -3 1 46.15 3.84 1.9668 1 -3 2 47.26 12.14 1.9234 1 -1 4 47.37 8.81 1.9189 4 3 0 47.86 3.90 1.9005 4 4 2 48.06 4.33 1.8932 -1 0 4 48.06 2.99 1.8932 2 -2 3 49.13 15.07 1.8544 4 -1 2 50.46 50.06 1.8086 5 1 2 50.71 2.24 1.8004 5 1 1 50.84 1.94 1.7960 2 -3 2 51.17 8.53 1.7851 5 2 3 52.38 4.50 1.7466 4 4 4 53.46 2.10 1.7138 5 0 1 53.46 12.18 1.7138 5 1 0 53.46 14.69 1.7138 4 -1 3 53.78 4.09 1.7046 3 -2 3 53.88 2.30 1.7015 5 0 2 54.01 1.09 1.6977 3 -3 1 55.49 8.65 1.6560 5 0 0 55.49 1.07 1.6559 5 3 4 55.49 1.66 1.6559 5 4 3 56.84 2.40 1.6199 4 -2 2 56.84 5.64 1.6199 2 -2 4 57.37 66.98 1.6061 5 4 1 58.12 2.87 1.5871 5 4 4 58.49 3.92 1.5780 5 -1 1 58.49 3.94 1.5780 1 -1 5 59.50 4.41 1.5536 5 -1 2 59.50 6.17 1.5536 2 -1 5 59.79 1.76 1.5467 0 -1 5 59.79 5.75 1.5467 -1 0 5 60.31 2.93 1.5347 6 2 2 61.16 25.30 1.5154 6 2 3 61.40 1.59 1.5101 3 -2 4 61.40 2.11 1.5101 4 -2 3 61.73 1.11 1.5026 6 1 2 61.76 1.80 1.5022 2 -4 2 62.76 2.46 1.4805 5 -1 3 63.17 1.99 1.4720 6 1 3 63.33 1.41 1.4686 -1 -1 5 63.40 2.32 1.4671 1 -3 4 63.88 4.57 1.4573 6 3 4 63.88 1.24 1.4573 6 4 3 64.57 66.82 1.4432 3 -4 1 64.57 3.56 1.4432 1 -4 3 65.46 7.09 1.4258 5 -2 1 65.55 2.16 1.4240 6 1 0 65.72 3.89 1.4208 6 4 4 66.11 3.53 1.4134 -2 0 5 66.11 3.22 1.4134 2 -3 4 66.99 1.14 1.3970 5 -2 2 66.99 4.82 1.3970 2 -2 5 67.31 1.17 1.3911 6 0 3 67.31 1.50 1.3911 6 3 0 67.92 6.89 1.3800 4 -2 4 67.92 6.32 1.3800 6 0 0 68.45 1.89 1.3706 6 5 3 68.45 2.83 1.3706 6 3 5 69.36 6.04 1.3549 6 5 2 69.68 3.74 1.3495 6 5 4 70.97 1.54 1.3280 2 -1 6 71.35 1.94 1.3219 6 0 4 72.02 1.70 1.3112 7 3 3 72.35 1.26 1.3061 -1 0 6 72.36 1.63 1.3060 6 1 5 72.36 1.68 1.3060 7 3 2 74.65 1.04 1.2715 7 2 4 74.96 1.05 1.2670 6 6 3 74.96 1.38 1.2670 7 4 4 75.59 2.16 1.2579 6 6 4 76.13 1.17 1.2504 -1 -1 6 76.32 4.16 1.2477 -3 -1 5 76.80 1.71 1.2411 2 -4 4 77.56 2.14 1.2308 4 -3 4 77.87 1.21 1.2268 6 -1 4 77.87 1.22 1.2268 7 2 0 78.18 4.27 1.2227 7 5 4 78.45 1.32 1.2191 2 -2 6 78.45 1.96 1.2191 6 -2 2 78.71 2.02 1.2158 -2 0 6 78.95 2.58 1.2126 7 2 5 79.16 1.21 1.2099 7 3 0 79.16 1.47 1.2099 7 0 3 80.13 2.82 1.1978 3 -3 5 82.35 1.53 1.1709 7 1 5 82.91 4.99 1.1644 6 6 6 83.27 2.01 1.1603 7 3 6 84.25 2.12 1.1494 5 -1 6 85.50 1.30 1.1357 7 -1 3 85.50 1.02 1.1357 3 -1 7 86.07 1.84 1.1297 0 -1 7 86.07 1.66 1.1297 5 -3 4 86.22 6.08 1.1281 4 -2 6 86.32 2.35 1.1270 6 -3 1 86.32 2.04 1.1270 1 -3 6 87.72 1.99 1.1126 2 -3 6 87.72 2.10 1.1126 7 0 5 88.84 2.55 1.1015 4 -4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.