Humboldtine Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130689 Echigo T, Kimata M Physics and Chemistry of Minerals 35 (2008) 467-475 Single-crystal X-ray diffraction and spectroscopic studies on humboldtine and lindbergite: weak Jahn-Teller effect of Fe2+ ion Locality: synthetic _database_code_amcsd 0019940 CELL PARAMETERS: 11.9650 5.5830 9.8340 90.000 128.240 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.17040 0.25000 1.000 1.440 C 0.04990 0.66840 0.35110 1.000 1.270 O 0.08480 0.46940 0.42270 1.000 1.660 O 0.08630 0.87160 0.42360 1.000 1.800 O 0.17970 0.17770 0.25730 1.000 2.170 H 0.26300 0.09100 0.34900 1.000 8.200 H 0.16700 0.13000 0.15600 1.000 3.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 10.04646085 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 18.42 25.70 4.8161 -1 1 1 18.48 6.30 4.7999 1 1 0 18.64 100.00 4.7607 -2 0 2 18.89 95.08 4.6988 2 0 0 23.03 31.70 3.8619 0 0 2 24.60 12.71 3.6192 -1 1 2 24.74 38.30 3.5986 1 1 1 28.16 2.22 3.1688 -3 1 1 29.87 80.42 2.9910 -4 0 2 32.06 3.46 2.7915 0 2 0 33.91 37.60 2.6435 -1 1 3 34.09 9.30 2.6301 1 1 2 34.15 28.06 2.6253 0 2 1 37.34 1.14 2.4081 -2 2 2 37.86 1.33 2.3766 -2 0 4 38.24 1.95 2.3534 2 0 2 38.31 1.13 2.3494 4 0 0 39.85 15.77 2.2624 0 2 2 40.07 1.78 2.2500 -3 1 4 40.54 4.90 2.2254 3 1 1 41.40 5.33 2.1811 -5 1 3 41.55 1.50 2.1736 -5 1 2 42.61 11.10 2.1216 -2 2 3 42.85 9.76 2.1106 2 2 1 44.60 2.70 2.0317 -5 1 4 44.71 5.21 2.0270 -1 1 4 44.91 14.91 2.0185 1 1 3 45.02 9.12 2.0135 -5 1 1 45.89 3.00 1.9776 -4 2 3 46.11 3.01 1.9686 -4 2 1 46.91 15.03 1.9370 -6 0 4 47.06 2.18 1.9310 0 0 4 47.23 15.61 1.9244 -6 0 2 48.08 19.51 1.8926 0 2 3 49.71 3.70 1.8342 -3 1 5 49.96 13.15 1.8255 1 3 0 50.25 1.33 1.8156 3 1 2 50.38 2.81 1.8112 -4 2 4 50.43 3.01 1.8096 -2 2 4 50.65 9.72 1.8023 -5 1 5 50.74 2.56 1.7993 2 2 2 50.79 2.81 1.7975 4 2 0 51.29 2.83 1.7813 5 1 0 52.83 4.17 1.7329 -1 3 2 54.72 3.01 1.6775 -3 3 2 56.52 5.74 1.6283 -1 1 5 56.73 1.40 1.6226 1 1 4 56.74 1.97 1.6226 -6 2 3 57.35 4.82 1.6065 -4 2 5 57.92 5.30 1.5922 4 2 1 57.95 1.68 1.5914 -6 2 4 58.08 2.07 1.5881 0 2 4 58.23 1.47 1.5844 -6 2 2 58.92 1.70 1.5676 -5 1 6 59.08 1.81 1.5635 -7 1 5 59.73 6.29 1.5482 5 1 1 60.12 1.31 1.5391 -2 2 5 60.48 1.01 1.5307 2 2 3 61.38 1.25 1.5104 3 1 3 61.77 5.94 1.5018 -6 2 5 61.83 1.59 1.5006 -2 0 6 62.06 3.82 1.4955 -8 0 4 62.28 1.13 1.4908 2 0 4 62.31 5.55 1.4901 -6 2 1 63.68 5.72 1.4613 -5 3 2 64.89 2.25 1.4370 -7 1 1 65.99 1.98 1.4157 -5 3 4 66.07 1.30 1.4142 -1 3 4 67.95 1.97 1.3796 -6 2 6 68.29 4.18 1.3735 0 4 1 68.72 1.87 1.3659 6 2 0 68.98 2.42 1.3613 -5 1 7 69.11 2.15 1.3592 -2 4 1 69.58 1.37 1.3512 1 1 5 71.37 2.26 1.3215 -7 1 7 73.58 2.22 1.2873 0 0 6 75.91 2.29 1.2535 1 3 4 76.20 1.24 1.2493 -4 4 3 76.23 1.26 1.2490 -6 2 7 76.37 1.34 1.2471 -4 4 1 77.21 1.22 1.2356 6 2 1 78.90 1.08 1.2133 6 0 2 81.84 1.12 1.1770 5 1 3 84.78 1.05 1.1435 -6 -4 3 87.27 2.77 1.1172 -1 3 6 87.83 1.70 1.1115 5 3 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.