Grunerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040150 Finger L W Mineralogical Society of America Special Paper 2 (1969) 95-100 The crystal structure and cation distribution of a grunerite Locality: Wabush iron formation, Labrador, Canada CELL PARAMETERS: 9.5556 18.2930 5.3293 90.000 102.024 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.08781 0.50000 0.848 0.510 Mg 0.00000 0.08781 0.50000 0.152 0.510 Fe 0.00000 0.17936 0.00000 0.773 0.510 Mg 0.00000 0.17936 0.00000 0.227 0.510 Fe 0.00000 0.00000 0.00000 0.888 0.560 Mg 0.00000 0.00000 0.00000 0.112 0.560 Fe 0.00000 0.25741 0.50000 0.985 0.920 Mg 0.00000 0.25741 0.50000 0.015 0.920 Si 0.28670 0.08360 0.27070 1.000 0.440 Si 0.29930 0.16670 0.77800 1.000 0.490 O 0.11200 0.08820 0.20440 1.000 0.670 O 0.12530 0.17350 0.71420 1.000 0.590 OH 0.11470 0.00000 0.70350 0.750 1.090 F 0.11470 0.00000 0.70350 0.250 1.090 O 0.38390 0.24160 0.76890 1.000 0.580 O 0.34830 0.12750 0.05190 1.000 0.770 O 0.34780 0.11820 0.55300 1.000 0.860 O 0.33760 0.00000 0.27000 1.000 0.740 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: 20.32728913 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.67 15.99 9.1465 0 2 0 10.63 100.00 8.3227 1 1 0 17.01 2.68 5.2124 0 0 1 18.33 7.05 4.8398 -1 1 1 18.99 9.83 4.6730 2 0 0 19.41 5.24 4.5732 0 4 0 21.35 7.32 4.1613 2 2 0 21.73 1.56 4.0894 1 1 1 22.95 11.31 3.8750 -1 3 1 24.78 1.16 3.5933 -2 2 1 25.78 19.40 3.4564 1 3 1 26.16 1.39 3.4069 1 5 0 27.29 20.01 3.2685 2 4 0 28.18 1.24 3.1669 2 0 1 29.08 43.88 3.0711 3 1 0 29.29 1.06 3.0488 0 6 0 29.86 12.39 2.9926 2 2 1 32.27 6.57 2.7742 3 3 0 32.47 51.12 2.7575 1 5 1 33.66 3.81 2.6624 -3 3 1 34.07 30.01 2.6317 0 6 1 34.09 5.79 2.6301 -1 1 2 35.15 1.51 2.5534 2 6 0 35.78 34.20 2.5093 -2 0 2 37.41 6.05 2.4037 -2 6 1 38.05 1.30 2.3651 1 1 2 38.53 1.68 2.3365 4 0 0 38.85 1.44 2.3179 -1 7 1 39.15 13.65 2.3009 -3 5 1 40.10 3.75 2.2489 -4 2 1 40.54 9.77 2.2253 -3 1 2 40.67 6.64 2.2182 1 7 1 41.03 1.14 2.1999 -2 4 2 41.10 26.20 2.1964 2 6 1 42.98 1.36 2.1042 -3 3 2 43.12 11.91 2.0978 2 0 2 43.20 1.43 2.0940 0 8 1 44.40 9.58 2.0403 3 5 1 45.39 1.09 1.9980 1 5 2 46.35 3.42 1.9588 -3 7 1 46.48 7.10 1.9537 -4 0 2 48.31 1.91 1.8839 -1 9 1 49.14 1.24 1.8539 2 8 1 49.36 2.87 1.8463 -4 6 1 49.85 1.03 1.8292 1 9 1 50.82 3.55 1.7966 -4 4 2 53.30 1.77 1.7188 0 8 2 53.76 2.68 1.7051 -1 3 3 54.27 1.27 1.6902 -2 8 2 54.34 5.62 1.6881 -5 1 2 54.68 3.49 1.6784 -5 5 1 55.25 18.36 1.6626 4 6 1 56.18 7.99 1.6373 1 11 0 57.70 11.65 1.5977 -1 5 3 58.25 2.27 1.5840 2 10 1 58.27 3.24 1.5835 4 0 2 59.33 3.89 1.5577 6 0 0 60.76 7.22 1.5244 0 12 0 60.99 8.35 1.5191 -2 6 3 61.42 5.03 1.5095 0 6 3 61.55 2.54 1.5067 5 5 1 62.02 2.11 1.4963 4 4 2 62.80 3.65 1.4797 -6 0 2 63.31 2.63 1.4689 -1 7 3 63.40 2.84 1.4671 3 11 0 64.91 1.52 1.4365 -4 10 1 66.30 1.76 1.4098 -1 11 2 66.45 15.63 1.4069 -6 6 1 67.50 3.73 1.3876 -4 6 3 67.69 5.45 1.3841 5 1 2 68.72 3.96 1.3660 2 6 3 68.82 2.48 1.3642 1 11 2 70.50 1.74 1.3357 -3 11 2 70.75 1.42 1.3317 -5 5 3 70.75 1.73 1.3316 7 1 0 71.12 1.35 1.3255 -1 1 4 72.54 4.94 1.3031 0 0 4 72.56 8.96 1.3028 -2 12 2 74.23 2.12 1.2776 -7 5 1 74.29 1.82 1.2767 4 12 0 74.33 1.31 1.2761 -2 4 4 75.82 2.01 1.2547 -4 0 4 77.38 2.02 1.2332 2 12 2 77.70 1.27 1.2290 6 0 2 79.80 1.27 1.2019 -4 12 2 80.55 1.58 1.1926 2 0 4 80.99 4.36 1.1872 -5 11 2 82.58 1.01 1.1682 8 0 0 87.02 1.74 1.1197 3 1 4 89.17 2.26 1.0982 4 12 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.