Rathite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070691 Marumo F, Nowacki W Zeitschrift fur Kristallographie 122 (1965) 433-456 The crystal structure of rathite-I Locality: Legenbach quarry, Binnatal, Switzerland CELL PARAMETERS: 25.6200 7.8790 8.3600 90.000 99.470 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Pb 0.79493 0.24587 0.52425 1.000 3.429 Pb 0.29663 0.25004 0.02117 1.000 4.772 Pb 0.07201 0.08812 0.90401 1.000 3.726 As 0.65908 0.14956 0.70133 1.000 2.462 As 0.64775 0.16774 0.24983 1.000 2.713 As 0.45735 0.15358 0.31332 1.000 3.823 As 0.44043 0.16767 0.86116 1.000 2.493 As 0.07434 0.01540 0.41640 0.666 4.250 As 0.05005 0.03160 0.42700 0.334 2.304 S 0.26381 0.00170 0.25800 1.000 2.339 S 0.72350 0.02110 0.24940 1.000 2.179 S 0.17470 0.17930 0.49490 1.000 2.069 S 0.18042 0.16960 0.90550 1.000 2.331 S 0.88749 0.16120 0.30510 1.000 2.108 S 0.87973 0.12000 0.83070 1.000 2.297 S 0.40154 0.01840 0.63280 1.000 2.201 S 0.40741 0.00780 0.04050 1.000 2.847 S 0.01249 0.19990 0.58720 1.000 3.334 S 0.00907 0.18330 0.17980 1.000 2.516 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 23 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 23.24221335 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.00 39.81 12.6354 2 0 0 10.73 12.21 8.2461 0 0 1 11.77 30.28 7.5219 1 1 0 11.81 1.44 7.4928 -2 0 1 13.24 14.80 6.6857 2 1 0 13.76 13.18 6.4378 2 0 1 15.40 15.93 5.7542 3 1 0 15.56 2.34 5.6966 0 1 1 16.21 8.33 5.4681 -4 0 1 16.33 10.62 5.4265 1 1 1 17.78 8.68 4.9894 -3 1 1 18.00 43.43 4.9289 4 1 0 19.76 1.20 4.4923 -4 1 1 19.78 4.39 4.4881 3 1 1 20.88 8.81 4.2541 5 1 0 21.09 3.72 4.2118 6 0 0 21.54 46.57 4.1249 -2 0 2 21.55 19.15 4.1230 0 0 2 22.06 21.47 4.0290 -6 0 1 22.15 3.36 4.0139 -5 1 1 22.17 6.85 4.0101 4 1 1 22.57 34.18 3.9395 0 2 0 23.66 61.59 3.7609 2 2 0 23.75 5.15 3.7464 -4 0 2 23.78 1.26 3.7423 2 0 2 23.96 90.46 3.7144 6 1 0 24.37 3.46 3.6531 0 1 2 24.95 27.42 3.5685 3 2 0 25.05 14.78 3.5550 -1 2 1 25.12 27.78 3.5455 -3 1 2 25.13 29.38 3.5431 1 1 2 25.28 1.80 3.5234 6 0 1 26.34 57.47 3.3834 -4 1 2 26.37 59.61 3.3803 2 1 2 26.52 8.64 3.3615 -3 2 1 26.67 11.95 3.3428 4 2 0 27.17 7.22 3.2820 7 1 0 27.68 7.52 3.2233 -6 0 2 27.71 6.35 3.2189 4 0 2 27.74 3.15 3.2164 6 1 1 27.93 5.13 3.1949 3 2 1 27.97 7.88 3.1897 -5 1 2 28.00 5.68 3.1862 3 1 2 28.25 42.35 3.1589 8 0 0 28.55 4.94 3.1267 -8 0 1 28.73 60.62 3.1071 5 2 0 29.68 1.13 3.0097 -5 2 1 29.95 67.03 2.9833 -6 1 2 29.99 100.00 2.9798 4 1 2 30.49 42.34 2.9320 8 1 0 30.77 13.28 2.9062 -8 1 1 30.79 2.05 2.9038 7 1 1 31.08 42.36 2.8771 6 2 0 31.20 19.52 2.8669 -1 2 2 31.40 24.95 2.8489 -2 2 2 31.41 19.39 2.8483 0 2 2 31.79 4.73 2.8151 5 2 1 31.96 1.38 2.7999 8 0 1 32.01 1.22 2.7964 -3 2 2 32.02 1.70 2.7953 1 2 2 32.17 2.13 2.7827 -2 0 3 32.22 13.94 2.7783 -7 1 2 32.26 17.42 2.7749 5 1 2 32.76 1.74 2.7341 -8 0 2 32.99 84.58 2.7148 -4 2 2 33.01 78.38 2.7132 2 2 2 33.67 5.28 2.6616 7 2 0 33.89 1.32 2.6449 9 1 0 33.95 1.58 2.6404 -9 1 1 34.17 1.97 2.6238 -2 1 3 34.18 6.97 2.6235 -1 1 3 34.33 1.29 2.6123 1 3 0 34.34 19.99 2.6116 -5 2 2 34.36 11.18 2.6097 3 2 2 34.56 14.23 2.5953 0 1 3 34.89 22.02 2.5714 2 3 0 35.31 1.27 2.5419 1 1 3 35.40 1.13 2.5359 -10 0 1 35.52 2.66 2.5271 10 0 0 35.89 2.08 2.5025 0 3 1 36.24 4.15 2.4785 -2 3 1 36.25 1.33 2.4782 1 3 1 36.38 1.39 2.4699 -5 1 3 36.41 1.71 2.4678 2 1 3 36.46 5.38 2.4644 8 2 0 37.07 5.40 2.4251 4 3 0 37.28 3.74 2.4122 9 1 1 37.37 11.45 2.4063 10 1 0 37.79 1.38 2.3809 -6 1 3 37.83 2.78 2.3785 3 1 3 37.95 1.21 2.3710 -7 2 2 38.60 42.14 2.3323 -10 0 2 38.65 38.35 2.3293 8 0 2 39.38 7.20 2.2878 4 3 1 39.41 6.54 2.2865 9 2 0 39.46 4.52 2.2836 -9 2 1 40.15 2.67 2.2461 -8 2 2 40.19 1.02 2.2440 6 2 2 40.33 12.36 2.2364 -10 1 2 40.38 12.88 2.2337 8 1 2 40.48 27.04 2.2286 6 3 0 40.66 4.04 2.2190 1 2 3 40.73 12.36 2.2154 -2 3 2 40.73 13.14 2.2151 0 3 2 40.92 2.89 2.2055 11 1 0 41.21 4.17 2.1904 -3 3 2 41.22 4.40 2.1899 1 3 2 41.51 1.79 2.1755 5 1 3 42.01 3.48 2.1505 -4 3 2 42.03 3.26 2.1498 2 3 2 42.42 1.37 2.1311 9 2 1 42.50 9.01 2.1271 10 2 0 42.95 1.13 2.1059 12 0 0 42.95 1.51 2.1057 6 3 1 43.29 49.65 2.0900 -2 0 4 43.36 3.42 2.0867 -11 1 2 43.42 6.48 2.0843 9 1 2 43.92 1.72 2.0615 0 0 4 44.41 2.59 2.0397 -7 2 3 44.50 4.64 2.0360 -6 3 2 44.52 4.66 2.0349 4 3 2 44.53 2.77 2.0345 12 1 0 44.88 11.02 2.0195 8 3 0 45.00 1.60 2.0145 -12 0 2 45.02 2.71 2.0135 -1 1 4 45.06 2.64 2.0121 10 0 2 45.18 5.48 2.0070 -10 2 2 45.22 3.51 2.0050 8 2 2 45.46 5.10 1.9950 -11 2 1 45.48 2.21 1.9944 0 1 4 45.72 1.79 1.9846 11 2 0 46.08 1.24 1.9698 0 4 0 46.67 11.60 1.9462 2 4 0 47.22 7.76 1.9249 -6 1 4 47.26 2.83 1.9234 2 1 4 47.40 10.91 1.9181 9 3 0 47.40 1.61 1.9180 3 4 0 47.46 1.75 1.9158 0 4 1 47.68 1.46 1.9072 -13 1 1 47.71 1.23 1.9061 12 1 1 47.91 1.04 1.8989 0 3 3 48.04 16.74 1.8940 -8 3 2 48.07 17.86 1.8928 6 3 2 48.32 2.46 1.8836 2 4 1 48.40 5.05 1.8805 4 4 0 48.46 1.08 1.8783 -4 3 3 48.51 1.58 1.8767 -7 1 4 48.56 1.82 1.8750 3 1 4 48.67 1.20 1.8709 -12 2 1 49.05 10.64 1.8572 12 2 0 49.31 6.05 1.8481 -5 3 3 49.36 4.21 1.8463 -2 2 4 49.82 6.01 1.8303 -13 1 2 49.88 9.35 1.8283 11 1 2 49.91 4.32 1.8272 -4 2 4 49.93 7.20 1.8265 0 2 4 50.00 1.80 1.8243 -10 3 1 50.05 9.23 1.8224 -8 1 4 50.09 1.12 1.8210 10 3 0 50.11 5.80 1.8205 4 1 4 50.15 1.85 1.8190 -9 3 2 50.19 2.92 1.8178 7 3 2 50.42 3.66 1.8099 -6 3 3 50.45 1.35 1.8088 3 3 3 50.57 5.00 1.8051 14 0 0 50.63 4.88 1.8030 1 2 4 50.91 11.59 1.7936 -12 2 2 50.96 14.24 1.7919 10 2 2 51.27 2.50 1.7818 -1 4 2 51.41 6.75 1.7775 -2 4 2 51.41 10.84 1.7773 0 4 2 51.65 2.69 1.7696 -6 4 1 51.79 3.37 1.7653 -7 3 3 51.81 2.71 1.7645 -3 4 2 51.82 5.29 1.7642 1 4 2 51.83 1.43 1.7639 -9 1 4 51.84 1.33 1.7636 -14 0 2 51.90 1.64 1.7617 12 0 2 51.97 14.28 1.7595 14 1 0 52.46 2.85 1.7441 -10 0 4 52.54 8.12 1.7419 6 0 4 52.75 1.05 1.7354 10 3 1 52.77 3.85 1.7349 -7 2 4 52.81 6.58 1.7335 3 2 4 52.93 5.71 1.7299 -11 2 3 52.95 3.07 1.7292 11 3 0 53.42 1.05 1.7152 -5 4 2 53.83 2.78 1.7029 -10 1 4 53.91 5.66 1.7008 6 1 4 54.00 1.16 1.6980 -13 2 2 54.06 3.08 1.6964 11 2 2 54.22 1.96 1.6917 -8 2 4 54.27 4.25 1.6902 4 2 4 55.03 2.95 1.6688 9 3 2 55.23 1.26 1.6631 -9 3 3 55.74 1.76 1.6492 0 0 5 55.80 3.29 1.6475 15 1 0 56.03 2.07 1.6414 -7 4 2 56.05 4.31 1.6407 5 4 2 56.17 1.25 1.6375 -14 0 3 56.52 1.50 1.6281 -4 1 5 56.75 4.47 1.6221 -4 3 4 56.77 3.67 1.6216 0 3 4 57.03 1.49 1.6149 -5 1 5 57.15 1.01 1.6117 -12 0 4 57.23 1.99 1.6096 -14 2 2 57.29 1.90 1.6082 12 2 2 57.31 1.01 1.6076 -1 4 3 57.56 1.03 1.6012 11 1 3 57.58 1.24 1.6007 -16 0 1 57.68 1.27 1.5982 -8 4 2 57.71 1.45 1.5974 6 4 2 57.88 1.41 1.5931 6 2 4 58.45 1.23 1.5790 -12 1 4 58.53 2.51 1.5769 8 1 4 58.74 1.99 1.5719 -8 0 5 58.81 1.64 1.5703 -5 4 3 59.50 7.72 1.5536 10 4 0 59.55 1.21 1.5523 -9 4 2 59.59 1.13 1.5516 7 4 2 59.59 1.15 1.5515 8 3 3 59.74 1.78 1.5478 -1 5 1 59.93 1.22 1.5435 -11 2 4 59.99 1.32 1.5420 1 5 1 60.15 1.09 1.5385 -3 2 5 60.36 1.98 1.5334 -16 1 2 60.56 11.89 1.5290 4 5 0 60.73 5.08 1.5250 -8 3 4 60.78 5.81 1.5239 4 3 4 60.87 1.23 1.5219 -5 2 5 61.65 1.39 1.5044 5 5 0 61.67 1.53 1.5041 8 4 2 62.18 1.51 1.4929 -5 5 1 62.24 2.69 1.4917 -12 2 4 62.32 2.27 1.4899 8 2 4 62.43 1.40 1.4876 14 3 0 62.85 2.97 1.4786 -16 0 3 63.16 3.22 1.4722 -10 1 5 64.09 3.04 1.4529 -10 3 4 64.16 1.77 1.4516 6 3 4 64.81 2.07 1.4386 12 4 0 64.95 1.08 1.4358 3 5 2 65.53 2.99 1.4245 -4 4 4 65.55 2.80 1.4242 0 4 4 65.99 2.94 1.4157 -6 5 2 66.01 1.56 1.4153 4 5 2 66.16 2.94 1.4125 7 3 4 66.38 2.89 1.4084 -12 4 2 66.42 2.29 1.4076 10 4 2 66.83 1.42 1.4000 16 0 2 66.92 1.47 1.3982 -6 4 4 66.95 1.31 1.3976 2 4 4 67.42 2.76 1.3891 -14 2 4 67.51 2.62 1.3874 10 2 4 67.80 2.72 1.3822 18 1 0 67.95 4.22 1.3796 -18 1 2 68.01 6.08 1.3784 16 1 2 68.66 1.58 1.3670 -16 0 4 68.76 2.64 1.3653 -8 5 2 68.76 1.21 1.3651 12 0 4 68.78 2.72 1.3648 6 5 2 69.38 1.50 1.3545 -6 1 6 69.42 2.09 1.3539 0 1 6 69.44 3.60 1.3535 16 3 0 69.83 1.80 1.3469 -16 1 4 69.94 4.69 1.3451 12 1 4 70.04 3.78 1.3434 -16 3 2 70.10 4.30 1.3424 14 3 2 71.18 2.39 1.3246 -8 1 6 71.24 3.68 1.3237 2 1 6 71.85 1.04 1.3139 -14 4 2 71.98 1.44 1.3119 -4 2 6 72.86 2.26 1.2982 -6 2 6 72.90 2.10 1.2976 0 2 6 73.20 1.05 1.2930 13 1 4 76.02 1.34 1.2518 -20 1 2 76.06 2.37 1.2513 -2 6 2 76.07 3.24 1.2512 0 6 2 76.10 1.29 1.2509 18 1 2 76.24 1.07 1.2488 -12 0 6 76.34 1.11 1.2474 6 0 6 76.35 1.27 1.2473 -12 4 4 76.42 2.35 1.2463 8 4 4 77.31 2.49 1.2342 -6 5 4 77.34 3.69 1.2338 2 5 4 79.69 1.39 1.2032 20 2 0 82.00 1.52 1.1751 -14 5 2 82.05 1.61 1.1745 12 5 2 82.83 1.50 1.1654 -10 3 6 82.84 1.40 1.1652 10 6 0 82.90 1.84 1.1646 4 3 6 84.20 1.05 1.1499 4 6 3 85.01 1.15 1.1410 -14 2 6 85.13 1.65 1.1397 8 2 6 85.41 1.42 1.1367 -18 3 4 85.44 1.04 1.1363 -2 4 6 85.52 1.31 1.1355 14 3 4 88.17 2.00 1.1081 4 7 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.