Lithidionite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130088 Pozas J M M, Rossi G, Tazzoli V American Mineralogist 60 (1975) 471-474 Re-examination and crystal structure analysis of litidionite _database_code_amcsd 0000464 CELL PARAMETERS: 9.7900 7.9970 6.9680 114.230 99.500 105.560 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) K 0.00380 0.20330 0.33480 1.000 1.580 Na 0.40900 0.12950 0.66330 1.000 1.570 Cu 0.41220 0.12870 0.16240 1.000 0.740 Si 0.85930 0.17420 0.81190 1.000 0.650 Si 0.72220 0.35450 0.56640 1.000 0.660 Si 0.21100 0.28770 0.95820 1.000 0.590 Si 0.72560 0.38250 0.15570 1.000 0.680 O 0.56820 0.20720 0.03230 1.000 1.250 O 0.27160 0.11610 0.91660 1.000 1.040 O 0.85350 0.33200 0.04520 1.000 1.220 O 0.03020 0.18510 0.85490 1.000 1.640 O 0.25210 0.04320 0.28030 1.000 1.340 O 0.79430 0.43140 0.41020 1.000 1.200 O 0.55610 0.20170 0.44590 1.000 1.300 O 0.25620 0.44710 0.21550 1.000 1.760 O 0.83310 0.25350 0.63230 1.000 1.300 O 0.27160 0.40720 0.82860 1.000 1.610 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 6 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 5.030678785 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.88 7.70 8.9567 1 0 0 13.09 18.75 6.7646 0 1 0 13.13 55.86 6.7439 -1 1 0 14.25 28.20 6.2174 0 -1 1 14.68 51.82 6.0345 0 0 1 17.19 15.53 5.1576 1 -1 1 17.53 28.51 5.0588 -1 -1 1 19.17 6.16 4.6299 1 1 0 19.25 17.36 4.6101 -2 1 0 19.82 31.41 4.4784 2 0 0 20.15 11.93 4.4058 1 0 1 20.67 4.33 4.2976 -2 0 1 22.01 86.50 4.0388 -1 1 1 23.09 17.23 3.8525 1 -2 1 24.25 7.96 3.6700 2 -1 1 24.34 25.02 3.6568 -2 1 1 24.41 11.72 3.6462 -1 2 0 24.74 14.71 3.5987 -2 -1 1 25.95 5.18 3.4339 0 -1 2 26.20 5.70 3.4016 -1 -1 2 26.35 40.02 3.3823 0 2 0 26.43 94.61 3.3720 -2 2 0 27.00 19.07 3.3023 2 -2 1 27.27 4.27 3.2700 -1 -2 1 27.69 100.00 3.2212 2 1 0 27.79 3.75 3.2100 -3 1 0 28.09 8.79 3.1761 -1 0 2 28.29 2.47 3.1544 2 0 1 28.72 12.02 3.1087 0 -2 2 28.92 1.39 3.0878 -3 0 1 29.37 83.90 3.0412 1 -1 2 29.51 23.16 3.0269 1 1 1 29.61 3.37 3.0172 0 0 2 30.04 66.39 2.9752 -2 -1 2 30.06 16.39 2.9724 -3 1 1 30.09 19.87 2.9702 -2 0 2 30.24 13.55 2.9558 1 -2 2 30.64 5.16 2.9182 -1 -2 2 31.57 41.58 2.8336 1 2 0 31.71 5.24 2.8215 -3 2 0 33.28 1.41 2.6921 -1 2 1 33.42 9.03 2.6810 -2 2 1 33.57 16.38 2.6699 -3 -1 1 33.64 5.90 2.6644 1 -3 1 33.65 34.23 2.6636 3 -2 1 34.02 9.97 2.6353 -2 -2 1 34.20 1.34 2.6217 1 0 2 34.79 29.82 2.5788 2 -2 2 35.04 15.88 2.5608 -3 0 2 35.08 8.06 2.5577 2 -3 1 35.20 2.66 2.5498 0 -3 1 35.40 27.44 2.5355 -1 1 2 35.49 6.25 2.5294 -2 -2 2 35.50 10.95 2.5289 2 -1 2 35.62 1.25 2.5203 -2 1 2 36.13 1.57 2.4863 0 2 1 36.44 14.40 2.4659 -3 -1 2 36.44 3.36 2.4656 1 -3 2 36.52 2.51 2.4603 -3 2 1 36.60 33.64 2.4555 0 -3 2 37.29 8.66 2.4114 -4 1 0 37.31 6.11 2.4101 -1 3 0 37.35 61.18 2.4073 -2 3 0 37.56 7.59 2.3944 3 0 1 37.80 11.70 2.3801 -4 1 1 38.03 4.98 2.3663 0 1 2 38.24 7.17 2.3534 -4 0 1 39.45 1.48 2.2841 -1 -3 1 39.50 2.15 2.2814 -1 -3 2 39.69 1.57 2.2710 0 -2 3 39.94 1.37 2.2573 -1 -2 3 39.98 10.16 2.2549 0 3 0 40.11 4.10 2.2480 -3 3 0 40.28 5.37 2.2392 4 0 0 40.97 1.22 2.2029 2 0 2 41.43 3.03 2.1797 1 2 1 41.50 2.67 2.1759 3 -2 2 42.04 2.77 2.1494 1 -2 3 42.05 10.81 2.1488 -4 0 2 42.41 1.65 2.1314 -3 -2 2 42.75 3.86 2.1151 -2 -2 3 43.06 3.21 2.1009 1 1 2 43.35 9.24 2.0872 3 -1 2 43.68 1.27 2.0725 0 -3 3 43.99 6.29 2.0585 -4 1 2 44.05 7.26 2.0559 3 -3 2 44.46 6.96 2.0376 -4 -1 2 44.70 5.97 2.0272 -2 -3 2 44.72 5.87 2.0263 -3 -1 3 44.89 5.72 2.0194 -2 2 2 45.07 2.08 2.0115 0 0 3 45.11 1.82 2.0100 -1 -3 3 45.88 20.62 1.9777 -1 2 2 46.08 3.10 1.9698 2 -4 1 46.67 4.14 1.9464 2 -2 3 47.29 1.81 1.9223 4 1 0 47.40 14.22 1.9180 -5 1 0 47.41 7.73 1.9176 0 -4 2 47.76 1.69 1.9043 -3 -2 3 48.45 2.18 1.8787 0 -4 1 48.80 1.22 1.8662 -2 -3 3 49.20 20.89 1.8520 3 0 2 49.45 9.92 1.8431 1 0 3 49.46 2.16 1.8428 0 3 1 49.51 1.45 1.8411 -2 1 3 49.68 1.71 1.8350 4 -2 2 49.88 5.39 1.8284 -4 2 2 49.92 2.85 1.8270 -4 3 1 50.03 1.27 1.8231 -2 4 0 50.45 1.58 1.8090 -5 0 2 50.46 8.37 1.8087 3 -4 2 50.62 3.39 1.8033 -4 0 3 50.74 17.70 1.7994 -4 -2 2 50.84 1.70 1.7959 4 -3 2 50.98 6.77 1.7913 5 0 0 51.07 2.67 1.7884 -5 1 2 51.08 7.71 1.7880 -1 4 0 51.32 2.58 1.7804 0 -4 3 51.76 2.19 1.7663 2 3 0 52.00 4.04 1.7586 -5 3 0 52.57 31.21 1.7408 -1 -2 4 52.73 3.31 1.7360 4 -4 1 52.90 4.94 1.7309 5 -1 1 53.12 2.33 1.7242 3 -2 3 53.28 6.46 1.7192 3 -3 3 53.61 4.70 1.7094 -3 -3 1 53.92 1.97 1.7003 -1 -1 4 54.24 6.00 1.6911 0 4 0 54.30 7.32 1.6894 -4 1 3 54.38 3.98 1.6871 1 2 2 54.41 2.27 1.6863 -3 -3 3 54.51 2.87 1.6833 -4 -2 3 54.73 2.93 1.6771 1 3 1 54.92 1.45 1.6717 -1 -3 4 55.39 8.56 1.6587 -5 2 2 55.65 1.21 1.6517 2 0 3 55.67 11.44 1.6512 4 -4 2 56.27 5.18 1.6350 -2 -4 2 56.66 1.07 1.6246 -3 3 2 57.22 1.46 1.6099 -2 -3 4 57.41 1.21 1.6050 -6 2 0 57.92 1.43 1.5923 -2 -4 3 58.09 2.57 1.5879 -6 1 0 58.32 3.09 1.5821 -1 3 2 58.39 1.42 1.5805 -3 4 1 58.52 4.95 1.5772 4 0 2 58.80 2.08 1.5704 -1 0 4 58.84 1.38 1.5695 -4 3 2 58.86 1.87 1.5689 -2 2 3 58.86 1.06 1.5689 5 -4 1 58.89 1.14 1.5681 -6 0 1 58.98 1.18 1.5662 5 -2 2 59.03 2.50 1.5648 5 -3 2 59.27 1.04 1.5590 1 4 0 59.36 3.73 1.5570 -3 0 4 59.47 1.04 1.5544 0 -4 4 59.47 7.08 1.5543 1 -1 4 59.50 2.07 1.5536 -6 1 2 59.59 2.04 1.5514 -5 1 3 59.87 1.08 1.5449 1 -5 1 59.94 3.01 1.5433 3 3 0 60.08 4.24 1.5399 0 -5 2 60.15 7.00 1.5384 -5 -2 2 60.21 1.54 1.5369 4 -3 3 60.22 7.39 1.5368 1 -4 4 60.47 4.13 1.5309 -4 4 1 60.53 1.04 1.5297 1 -5 3 60.68 2.17 1.5262 -1 -4 4 60.79 1.60 1.5236 -4 -1 4 61.25 2.11 1.5134 2 2 2 61.42 1.93 1.5096 -3 -3 4 61.46 2.09 1.5086 0 0 4 61.60 3.32 1.5056 -4 -3 3 61.63 1.58 1.5050 2 3 1 61.90 1.39 1.4991 -5 -2 1 62.19 2.75 1.4928 6 0 0 62.33 2.91 1.4896 5 -1 2 62.42 2.18 1.4878 -6 3 1 62.49 3.98 1.4862 -6 2 2 62.50 2.40 1.4860 5 -4 2 62.54 1.61 1.4851 -4 0 4 63.24 4.21 1.4703 -3 -4 2 63.69 5.46 1.4610 -6 -1 2 63.79 2.56 1.4591 -2 -4 4 63.91 1.81 1.4566 -3 -4 3 64.03 1.91 1.4542 -2 5 0 64.06 6.60 1.4535 3 -5 3 64.08 1.42 1.4532 -3 5 0 64.50 2.12 1.4448 -6 -1 1 64.82 5.58 1.4383 2 1 3 65.12 1.54 1.4325 -6 0 3 65.16 1.41 1.4317 4 -1 3 65.30 2.80 1.4290 -5 2 3 65.40 5.90 1.4269 -3 1 4 65.69 3.47 1.4214 3 -3 4 65.85 2.36 1.4183 -1 5 0 65.93 2.11 1.4168 1 0 4 66.00 5.21 1.4154 -4 5 0 66.25 3.53 1.4108 -6 4 0 66.36 1.93 1.4086 5 1 1 66.71 1.78 1.4020 -3 -4 1 66.72 1.86 1.4019 -1 1 4 66.73 1.54 1.4017 -5 -1 4 67.10 5.19 1.3949 1 -5 4 67.30 1.08 1.3912 -4 -3 4 67.39 1.50 1.3896 5 -5 1 67.45 1.61 1.3885 -1 -2 5 67.54 8.25 1.3870 1 3 2 67.55 1.91 1.3867 4 1 2 67.72 3.79 1.3836 5 2 0 67.77 3.14 1.3827 -1 -3 5 67.96 3.17 1.3794 -7 2 0 68.41 2.17 1.3714 6 -3 2 68.65 1.19 1.3672 -3 -4 4 68.73 2.70 1.3658 2 -5 4 69.07 1.72 1.3598 -7 1 2 69.14 4.84 1.3586 -3 4 2 69.26 2.30 1.3567 6 -2 2 69.31 2.65 1.3557 4 3 0 69.35 2.17 1.3551 -1 -5 4 69.35 3.86 1.3551 6 1 0 69.41 3.59 1.3540 -2 -5 3 69.49 1.28 1.3526 -5 -3 2 69.51 2.46 1.3524 3 2 2 69.63 3.51 1.3502 -7 3 0 69.64 4.77 1.3502 -2 -5 2 69.73 4.84 1.3487 -2 -1 5 70.05 2.57 1.3432 5 -4 3 70.15 2.10 1.3416 -5 -3 3 70.18 2.16 1.3410 5 -2 3 70.35 1.98 1.3382 -7 0 2 70.72 5.09 1.3322 2 -6 2 70.74 3.06 1.3318 6 -4 2 70.94 1.10 1.3286 -3 -1 5 70.97 1.68 1.3281 -7 2 2 71.62 2.47 1.3177 -4 -4 2 72.39 1.46 1.3055 7 -3 1 72.41 1.31 1.3052 -1 4 2 72.50 1.06 1.3037 1 -4 5 72.70 1.43 1.3006 0 -1 5 72.74 1.25 1.3001 4 -3 4 72.82 2.08 1.2988 3 1 3 72.93 3.06 1.2971 -2 5 1 73.06 2.20 1.2951 -5 4 2 73.91 2.63 1.2823 -4 -1 5 74.10 5.68 1.2795 7 0 0 74.14 1.59 1.2789 4 -6 2 74.19 1.83 1.2782 -6 -1 4 74.41 2.19 1.2750 -7 4 0 74.90 1.68 1.2678 -2 2 4 75.09 3.50 1.2650 -3 0 5 75.13 1.95 1.2645 4 -2 4 75.76 1.29 1.2555 2 -4 5 75.91 1.86 1.2535 -5 5 1 76.66 1.25 1.2431 -4 -3 5 76.81 1.10 1.2410 -3 -5 2 77.15 1.44 1.2364 -4 0 5 77.18 2.16 1.2359 5 2 1 77.21 1.35 1.2356 4 -5 4 77.24 1.58 1.2352 1 -5 5 77.27 1.24 1.2347 2 -2 5 77.40 1.94 1.2330 -6 -2 4 77.61 1.93 1.2302 -6 4 2 77.79 3.63 1.2277 0 -6 4 78.45 2.60 1.2191 5 -6 2 78.46 2.06 1.2189 -6 3 3 79.49 2.73 1.2057 -8 2 0 79.54 1.97 1.2051 -2 6 0 79.87 1.45 1.2010 5 3 0 80.57 1.32 1.1922 -1 -6 4 80.61 1.14 1.1918 -2 -5 5 80.75 1.03 1.1901 -8 2 2 81.87 1.96 1.1767 2 1 4 82.07 1.43 1.1743 -1 6 0 82.20 1.59 1.1727 4 1 3 83.66 2.65 1.1560 -1 -6 1 84.85 1.50 1.1427 3 4 1 84.99 1.05 1.1412 -1 1 5 88.02 1.29 1.1095 -5 3 4 88.43 1.73 1.1055 -1 5 2 89.26 1.11 1.0974 -6 5 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.