Mangani-obertiite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141096 Hawthorne F C, Cooper M A, Grice J D, Ottolini L American Mineralogist 85 (2000) 236-241 A new anhydrous amphibole from the Eifel region, Germany: Description and crystal structure of obertiite, NaNa2(Mg3FeTi)Si8O22O2 Note: M1A and M1 are interchanged in the bond length table Note: IMA name change from obertiite to ferri-obertiite to mangani-obertiite Locality: Eifel region, Germany _database_code_amcsd 0002347 CELL PARAMETERS: 9.7700 17.8980 5.2810 90.000 104.130 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) O 0.11360 0.08580 0.21760 1.000 0.542 O 0.11700 0.16520 0.72490 1.000 0.593 O 0.10340 0.00000 0.70610 1.000 0.577 O 0.35780 0.25080 0.79950 1.000 0.805 O 0.34970 0.12760 0.08050 1.000 0.704 O 0.34610 0.12000 0.57980 1.000 0.692 O 0.34340 0.00000 0.29960 1.000 0.823 Si 0.28360 0.08524 0.29410 1.000 0.429 Si 0.28830 0.17078 0.79850 1.000 0.419 Ti 0.00000 0.07880 0.50000 0.430 0.639 Mn 0.00000 0.07880 0.50000 0.185 0.639 Mg 0.00000 0.09100 0.50000 0.385 0.639 Mg 0.00000 0.18172 0.00000 0.660 0.597 Fe 0.00000 0.18172 0.00000 0.325 0.597 Al 0.00000 0.18172 0.00000 0.015 0.597 Mg 0.00000 0.00000 0.00000 0.040 0.623 Na 0.00000 0.27380 0.50000 0.920 1.580 Fe 0.00000 0.27380 0.50000 0.030 1.580 Ca 0.00000 0.27380 0.50000 1.000 1.580 K 0.04800 0.50000 0.10100 0.090 1.579 Na 0.04800 0.50000 0.10100 0.190 1.579 Na 0.00000 0.48860 0.00000 0.220 1.579 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: 7.597018997 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.88 83.07 8.9490 0 2 0 10.56 22.22 8.3736 1 1 0 17.32 21.69 5.1212 0 0 1 18.25 2.11 4.8606 -1 1 1 18.73 3.28 4.7372 2 0 0 19.84 13.61 4.4745 0 4 0 21.22 17.69 4.1868 2 2 0 22.22 19.55 4.0015 1 1 1 22.24 11.36 3.9979 -2 0 1 26.35 100.00 3.3820 1 3 1 26.45 3.73 3.3695 0 4 1 26.62 5.99 3.3486 1 5 0 27.42 46.08 3.2529 2 4 0 28.62 8.31 3.1187 2 0 1 28.70 48.55 3.1101 3 1 0 29.81 9.76 2.9971 -3 1 1 29.95 2.77 2.9830 0 6 0 29.97 2.84 2.9813 -2 4 1 30.35 33.77 2.9450 2 2 1 30.61 1.92 2.9204 -1 5 1 32.07 13.49 2.7912 3 3 0 33.07 41.14 2.7087 -3 3 1 33.21 94.16 2.6980 1 5 1 34.81 40.08 2.5776 0 6 1 35.07 3.35 2.5585 2 4 1 35.55 74.36 2.5252 -2 0 2 35.57 1.97 2.5242 2 6 0 36.50 5.70 2.4618 0 2 2 36.99 7.42 2.4303 -2 2 2 37.75 4.78 2.3828 -4 0 1 37.99 2.37 2.3686 4 0 0 38.00 15.13 2.3682 3 5 0 38.87 29.94 2.3172 -3 5 1 39.12 15.27 2.3026 -4 2 1 39.35 4.14 2.2898 4 2 0 39.50 29.64 2.2812 -1 7 1 39.86 12.76 2.2615 -3 1 2 39.98 5.49 2.2549 3 3 1 40.59 1.13 2.2224 0 4 2 41.04 9.13 2.1991 -2 4 2 41.61 1.84 2.1704 1 7 1 41.91 34.96 2.1557 2 6 1 42.45 6.80 2.1296 -3 3 2 42.55 5.81 2.1244 -1 5 2 43.01 1.78 2.1032 -4 4 1 43.22 1.13 2.0934 4 4 0 44.12 18.97 2.0527 2 0 2 45.02 11.27 2.0137 3 5 1 45.33 3.98 2.0007 2 2 2 45.37 10.76 1.9990 -4 0 2 45.65 1.75 1.9872 3 7 0 45.98 1.50 1.9740 4 0 1 46.55 1.78 1.9509 -4 2 2 46.67 15.13 1.9463 1 9 0 46.75 1.54 1.9430 0 6 2 47.15 1.91 1.9277 4 2 1 47.16 1.47 1.9273 -2 6 2 47.27 9.06 1.9229 -3 5 2 48.30 6.88 1.8843 5 1 0 48.81 1.74 1.8657 2 4 2 48.92 4.69 1.8618 -4 6 1 49.11 1.24 1.8550 4 6 0 49.24 11.53 1.8504 -1 9 1 49.45 3.06 1.8430 -5 3 1 49.97 5.28 1.8251 -4 4 2 50.54 2.17 1.8060 5 3 0 51.03 1.41 1.7898 0 10 0 51.03 1.05 1.7897 1 9 1 52.34 1.26 1.7481 -1 1 3 52.87 4.15 1.7316 -5 1 2 53.15 1.01 1.7233 1 7 2 53.69 1.36 1.7071 0 0 3 53.79 1.38 1.7041 -5 5 1 54.24 1.37 1.6910 2 6 2 54.45 10.43 1.6850 -1 3 3 54.53 2.35 1.6828 3 9 0 54.74 4.60 1.6768 0 2 3 54.82 6.71 1.6746 -2 8 2 55.85 28.16 1.6462 4 6 1 56.59 8.80 1.6264 4 8 0 57.47 9.85 1.6036 1 11 0 57.66 1.22 1.5988 3 5 2 58.07 1.18 1.5883 -1 9 2 58.45 5.59 1.5791 6 0 0 58.53 19.55 1.5769 -1 5 3 59.26 5.66 1.5593 4 0 2 59.44 2.31 1.5550 6 2 0 59.55 1.61 1.5523 2 10 1 59.89 1.47 1.5443 -5 7 1 60.24 2.13 1.5362 4 2 2 60.95 11.31 1.5200 -6 0 2 61.25 8.05 1.5133 1 9 2 61.28 1.76 1.5126 1 11 1 61.49 19.28 1.5080 -2 6 3 61.90 5.48 1.4991 5 5 1 61.92 2.13 1.4986 -3 9 2 62.25 8.64 1.4915 0 12 0 62.71 2.63 1.4816 0 6 3 63.09 1.59 1.4735 2 2 3 63.14 3.35 1.4725 4 4 2 64.35 1.76 1.4478 -1 7 3 64.42 5.67 1.4464 3 11 0 64.77 2.38 1.4392 -6 4 2 65.01 2.14 1.4345 -3 11 1 65.19 1.68 1.4311 -4 10 1 65.41 27.27 1.4268 -6 6 1 65.98 3.35 1.4159 -5 3 3 66.50 1.15 1.4061 -3 7 3 67.03 1.17 1.3961 -4 6 3 68.63 9.60 1.3675 5 1 2 69.14 1.17 1.3587 -7 3 1 69.65 4.67 1.3499 -5 5 3 69.67 1.83 1.3496 7 1 0 70.45 3.14 1.3366 5 3 2 70.50 5.15 1.3357 2 6 3 70.57 8.17 1.3345 1 11 2 71.20 2.45 1.3244 -3 11 2 72.14 4.67 1.3094 -5 9 2 72.20 4.80 1.3085 -1 1 4 72.73 6.33 1.3001 -7 5 1 73.48 5.63 1.2888 0 12 2 73.74 1.60 1.2849 -3 9 3 73.78 12.90 1.2842 -2 12 2 73.97 1.79 1.2814 -1 3 4 74.02 1.53 1.2807 5 5 2 74.05 4.34 1.2803 0 0 4 74.18 1.74 1.2783 6 6 1 74.19 1.01 1.2782 3 5 3 75.26 5.82 1.2626 -4 0 4 75.97 1.04 1.2526 1 9 3 76.86 1.48 1.2404 0 14 1 77.48 1.04 1.2319 -1 5 4 78.33 1.63 1.2207 -1 13 2 78.55 1.17 1.2178 6 0 2 78.56 2.39 1.2177 -2 14 1 80.89 7.67 1.1884 -5 11 2 81.23 2.14 1.1843 8 0 0 82.75 4.45 1.1663 2 0 4 84.07 1.35 1.1513 -8 4 2 84.57 1.86 1.1458 1 15 1 86.13 1.53 1.1290 5 9 2 87.10 3.89 1.1189 7 9 0 87.23 1.36 1.1175 5 3 3 87.60 2.11 1.1138 5 13 0 88.52 1.26 1.1046 -6 4 4 89.28 1.63 1.0972 -7 7 3 89.52 1.54 1.0949 3 1 4 89.96 1.20 1.0906 3 13 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.