Eckermannite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060320 Raudsepp M, Turnock A C, Hawthorne F C American Mineralogist 72 (1987) 959-964 Characterization of cation ordering in synthetic scandium-fluor-eckermannite, indium-fluor-eckermannite, and scandium-fluor-nyboite by Rietveld structure refinement Sample: FScEC-A3 CELL PARAMETERS: 9.7120 17.7410 5.2804 90.000 104.040 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) O 0.11510 0.08770 0.21400 1.000 0.800 O 0.11590 0.16730 0.72400 1.000 0.800 F 0.10680 0.00000 0.71200 1.000 0.800 O 0.36090 0.24810 0.79500 1.000 0.800 O 0.34900 0.12690 0.08000 1.000 1.100 O 0.34750 0.11720 0.59000 1.000 1.100 O 0.34500 0.00000 0.30000 1.000 1.200 Si 0.28280 0.08390 0.29150 1.000 0.400 Si 0.28840 0.16880 0.79450 1.000 0.400 Mg 0.00000 0.08650 0.50000 0.974 0.600 Sc 0.00000 0.08650 0.50000 0.026 0.600 Mg 0.00000 0.18170 0.00000 0.573 0.600 Sc 0.00000 0.18170 0.00000 0.427 0.600 Mg 0.00000 0.00000 0.00000 1.000 0.600 Na 0.00000 0.27560 0.50000 1.000 0.900 Na 0.03200 0.50000 0.08000 0.500 2.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 16 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 5.462107060 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.97 1.67 8.8705 0 2 0 10.63 52.91 8.3212 1 1 0 17.31 1.31 5.1227 0 0 1 18.29 15.80 4.8509 -1 1 1 18.84 4.39 4.7109 2 0 0 20.02 7.12 4.4361 0 2 1 20.02 34.24 4.4352 0 4 0 22.24 7.73 3.9967 1 1 1 23.18 22.06 3.8372 -1 3 1 24.50 5.88 3.6329 -2 2 1 26.44 78.33 3.3706 1 3 1 26.85 1.70 3.3205 1 5 0 27.62 44.96 3.2293 2 4 0 28.87 71.68 3.0925 3 1 0 29.97 6.23 2.9813 -3 1 1 30.44 34.47 2.9363 2 2 1 30.81 12.19 2.9019 -1 5 1 32.27 21.95 2.7737 3 3 0 33.27 31.85 2.6926 -3 3 1 33.39 100.00 2.6836 1 5 1 35.03 11.37 2.5613 0 0 2 35.04 32.76 2.5609 0 6 1 35.60 71.94 2.5215 -2 0 2 35.86 1.27 2.5044 2 6 0 37.39 1.01 2.4054 3 1 1 37.90 1.13 2.3740 -2 6 1 38.27 5.75 2.3517 3 5 0 39.14 25.17 2.3017 -3 5 1 39.36 13.92 2.2891 -4 2 1 39.81 25.77 2.2645 -1 7 1 39.98 19.53 2.2549 -3 1 2 40.15 1.19 2.2459 3 3 1 41.18 6.45 2.1920 -2 4 2 41.90 9.43 2.1561 1 7 1 42.16 35.17 2.1435 2 6 1 42.61 7.55 2.1219 -3 3 2 42.70 1.37 2.1175 -1 5 2 44.15 16.92 2.0511 2 0 2 45.26 10.52 2.0037 3 5 1 45.56 8.76 1.9911 -4 0 2 46.02 1.30 1.9723 3 7 0 46.60 2.17 1.9491 1 5 2 46.76 1.53 1.9425 -3 7 1 47.10 5.54 1.9294 1 9 0 47.35 3.84 1.9200 4 2 1 47.50 3.67 1.9142 -3 5 2 48.59 8.89 1.8738 5 1 0 48.93 5.02 1.8617 2 4 2 49.28 2.19 1.8490 -4 6 1 49.66 7.60 1.8360 -1 9 1 50.23 5.60 1.8164 -4 4 2 50.86 2.42 1.7954 5 3 0 51.43 3.50 1.7767 1 9 1 51.51 3.49 1.7741 0 10 0 53.15 6.88 1.7234 -5 1 2 53.38 1.50 1.7163 1 7 2 54.18 1.00 1.6930 -5 5 1 54.49 8.18 1.6839 -1 3 3 54.74 4.33 1.6768 0 2 3 54.86 1.40 1.6735 -3 1 3 55.16 7.45 1.6652 -2 8 2 55.33 1.71 1.6603 2 10 0 55.66 2.16 1.6514 -3 9 1 56.17 31.24 1.6375 4 6 1 57.04 10.32 1.6146 4 8 0 58.02 9.39 1.5897 1 11 0 58.64 25.04 1.5743 -1 5 3 58.80 3.98 1.5703 6 0 0 59.40 4.47 1.5559 4 0 2 60.03 2.87 1.5412 2 10 1 61.30 10.51 1.5121 -6 0 2 61.60 4.75 1.5056 1 9 2 61.67 20.40 1.5040 -2 6 3 62.24 5.25 1.4917 5 5 1 62.71 2.31 1.4815 -4 8 2 62.85 1.97 1.4787 0 6 3 62.86 13.32 1.4784 0 12 0 63.13 3.49 1.4727 2 2 3 63.35 3.75 1.4682 4 4 2 64.19 1.29 1.4510 -2 10 2 64.55 5.25 1.4437 -1 7 3 65.01 4.03 1.4347 3 11 0 65.18 3.80 1.4313 -6 4 2 65.76 2.51 1.4201 -4 10 1 65.89 33.91 1.4175 -6 6 1 66.24 2.28 1.4108 -5 3 3 68.85 14.90 1.3637 5 1 2 69.98 4.15 1.3445 -5 5 3 70.12 3.03 1.3421 7 1 0 70.66 5.02 1.3331 2 6 3 70.70 3.93 1.3325 5 3 2 70.96 1.19 1.3282 -7 1 2 71.06 5.76 1.3266 1 11 2 71.50 1.90 1.3195 -2 0 4 71.76 2.59 1.3154 -3 11 2 71.95 1.22 1.3124 7 3 0 72.01 1.79 1.3115 -1 9 3 72.19 6.95 1.3086 -1 1 4 72.68 2.76 1.3009 -5 9 2 73.27 6.77 1.2919 -7 5 1 74.00 2.03 1.2810 -1 3 4 74.02 4.54 1.2807 0 0 4 74.04 7.44 1.2804 0 12 2 74.13 1.26 1.2791 -3 9 3 74.38 18.23 1.2754 -2 12 2 74.63 4.05 1.2717 6 6 1 75.39 5.75 1.2608 -4 0 4 76.00 1.25 1.2522 4 12 0 77.60 1.22 1.2303 0 10 3 78.63 1.14 1.2168 -7 7 1 78.94 1.31 1.2127 -4 4 4 78.98 1.12 1.2122 -1 13 2 79.35 1.60 1.2075 -2 14 1 81.57 7.72 1.1802 -5 11 2 81.78 2.12 1.1777 8 0 0 82.75 3.96 1.1663 2 0 4 84.12 1.19 1.1508 -6 10 2 84.33 2.49 1.1484 4 6 3 84.68 1.15 1.1445 -8 4 2 84.87 1.06 1.1425 2 10 3 85.43 1.18 1.1364 1 15 1 87.82 3.08 1.1116 7 9 0 88.45 2.07 1.1053 5 13 0 88.88 1.54 1.1011 -6 4 4 89.56 2.57 1.0944 3 1 4 89.88 1.45 1.0914 -7 7 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.