Hagendorfite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130128 Redhammer G J, Tippelt G, Bernroider M, Lottermoser W, Amthauer G, Roth G European Journal of Mineralogy 17 (2005) 915-932 Hagendorfite (Na,Ca)MnFe2(PO4)3 from type locality Hagendorf (Bavaria, Germany): Crystal structure determination and 57Fe Mossbauer spectroscopy Locality: Hagendorf, Bavaria, Germany Note: alluaudite structure Sample: T = 100K _database_code_amcsd 0007137 CELL PARAMETERS: 11.9300 12.5810 6.4980 90.000 114.750 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Na 0.50000 0.00000 0.00000 0.830 3.798 Ca 0.50000 0.00000 0.00000 0.170 3.798 Na 0.00000 -0.01920 0.25000 1.000 1.903 Mn 0.00000 0.26720 0.25000 1.000 0.821 Fe 0.27900 0.65800 0.36500 1.000 0.742 P 0.00000 -0.28850 0.25000 1.000 0.813 P 0.23440 -0.10800 0.12730 1.000 0.861 O 0.45570 0.71800 0.53710 1.000 0.963 O 0.09860 0.63530 0.24190 1.000 1.516 O 0.33610 0.66470 0.10280 1.000 1.184 O 0.12820 0.40350 0.31990 1.000 1.342 O 0.22330 0.82380 0.31430 1.000 1.200 O 0.32840 0.50010 0.38560 1.000 1.279 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 11 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 13.31213935 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.08 61.69 6.2905 0 2 0 15.46 1.07 5.7300 -1 1 1 16.36 19.90 5.4171 2 0 0 20.64 4.11 4.3038 0 2 1 21.15 12.95 4.2014 1 1 1 21.65 2.83 4.1048 2 2 0 22.11 4.25 4.0202 -2 2 1 25.35 1.63 3.5136 -1 3 1 25.66 25.81 3.4712 3 1 0 28.38 3.00 3.1453 0 4 0 28.72 39.74 3.1082 -1 1 2 29.24 12.00 3.0543 1 3 1 30.29 18.41 2.9506 0 0 2 30.88 34.56 2.8955 -3 1 2 31.22 9.81 2.8650 -2 2 2 31.37 4.14 2.8518 -3 3 1 32.25 18.86 2.7756 0 4 1 32.72 13.89 2.7365 3 3 0 32.93 100.00 2.7200 2 4 0 33.07 41.01 2.7085 4 0 0 33.24 5.70 2.6950 -2 4 1 33.55 7.77 2.6713 0 2 2 34.31 18.42 2.6135 -4 0 2 34.86 2.93 2.5734 3 1 1 35.23 44.11 2.5478 -1 3 2 35.44 19.99 2.5327 1 1 2 36.11 11.62 2.4877 4 2 0 37.26 6.81 2.4135 -4 2 2 38.41 5.39 2.3435 -1 5 1 39.28 1.32 2.2937 2 4 1 40.09 1.53 2.2494 -2 4 2 40.47 1.40 2.2287 2 0 2 40.50 2.20 2.2275 3 3 1 41.01 2.21 2.2009 1 3 2 42.33 12.92 2.1354 5 1 0 42.76 25.41 2.1149 -3 1 3 43.14 6.02 2.0968 0 6 0 43.79 1.30 2.0673 -1 1 3 43.85 9.84 2.0645 3 5 0 44.12 1.39 2.0524 4 4 0 45.10 2.25 2.0101 -4 4 2 45.70 12.59 1.9852 -5 3 2 45.93 1.14 1.9758 0 6 1 46.44 10.53 1.9555 2 6 0 46.71 2.64 1.9448 -6 0 2 47.21 6.87 1.9250 5 3 0 47.31 2.37 1.9213 -3 5 2 47.61 2.90 1.9100 -3 3 3 48.34 1.46 1.8828 -6 2 1 49.03 2.23 1.8580 -6 2 2 50.17 1.89 1.8184 2 4 2 50.19 7.64 1.8178 3 5 1 50.62 1.63 1.8033 1 5 2 51.06 1.23 1.7886 1 1 3 51.14 7.99 1.7860 5 1 1 51.28 4.08 1.7817 -2 4 3 51.54 1.39 1.7731 1 7 0 52.06 4.64 1.7568 -2 6 2 52.31 14.84 1.7488 3 3 2 52.89 6.97 1.7311 -1 7 1 54.66 2.46 1.6791 -6 2 3 54.93 3.57 1.6715 -6 4 1 55.07 1.11 1.6677 0 4 3 55.36 3.06 1.6595 1 3 3 55.44 1.86 1.6574 5 3 1 55.56 13.24 1.6541 -6 4 2 56.36 3.49 1.6326 -3 5 3 56.85 2.28 1.6196 4 2 2 57.18 1.17 1.6110 -3 1 4 57.21 7.75 1.6103 -1 5 3 57.46 15.25 1.6038 -2 0 4 58.07 2.16 1.5883 2 2 3 58.71 1.31 1.5726 0 8 0 58.94 1.65 1.5671 -7 1 3 58.98 11.55 1.5660 6 4 0 59.70 1.47 1.5489 -5 1 4 60.10 1.23 1.5395 -1 1 4 60.15 8.95 1.5384 -3 7 2 60.24 2.70 1.5362 7 1 0 60.77 1.03 1.5241 -6 4 3 60.96 4.05 1.5198 -5 5 3 60.97 5.42 1.5196 0 8 1 61.58 2.00 1.5059 -2 8 1 62.33 8.58 1.4898 -8 0 2 62.42 1.23 1.4877 -6 0 4 62.61 5.90 1.4837 3 7 1 62.82 1.99 1.4792 4 4 2 62.88 1.75 1.4781 -7 3 3 62.98 7.82 1.4758 1 7 2 63.44 1.82 1.4663 5 5 1 63.44 2.27 1.4663 5 1 2 63.61 2.00 1.4627 -5 3 4 63.98 2.19 1.4553 2 4 3 64.00 1.64 1.4549 -1 3 4 64.14 6.03 1.4520 7 3 0 64.25 4.08 1.4497 -8 2 2 65.00 1.06 1.4347 -5 7 1 65.12 6.95 1.4325 -4 4 4 65.46 3.31 1.4259 -6 6 2 65.57 1.93 1.4237 2 8 1 66.58 1.03 1.4045 -7 5 2 67.15 1.82 1.3940 -8 2 3 67.18 1.04 1.3934 6 4 1 67.23 1.01 1.3925 5 3 2 67.33 2.10 1.3908 -4 8 1 67.57 1.12 1.3864 1 9 0 67.74 4.29 1.3833 5 7 0 68.05 1.30 1.3777 -3 7 3 68.81 6.53 1.3643 -1 7 3 69.40 1.99 1.3543 8 0 0 70.51 5.76 1.3357 0 4 4 71.08 1.23 1.3263 -5 5 4 71.21 1.79 1.3242 -8 4 1 71.81 1.93 1.3145 6 0 2 72.23 5.28 1.3079 -5 7 3 72.65 1.73 1.3014 -8 4 3 73.21 6.08 1.2928 2 0 4 73.97 1.06 1.2815 -1 9 2 75.00 1.19 1.2663 2 2 4 77.07 1.15 1.2375 4 4 3 77.64 1.73 1.2298 -6 8 1 77.75 1.39 1.2283 0 8 3 78.12 1.36 1.2234 -7 5 4 79.25 1.05 1.2088 -9 1 4 79.41 1.39 1.2067 -8 4 4 79.43 1.26 1.2066 0 6 4 79.54 2.84 1.2051 -3 7 4 80.04 1.05 1.1988 7 5 1 82.04 1.10 1.1747 5 9 0 82.66 1.13 1.1674 -6 8 3 82.74 3.13 1.1665 -9 3 4 83.39 1.37 1.1590 -4 10 1 85.03 2.40 1.1408 5 7 2 85.31 2.32 1.1377 7 3 2 88.19 2.30 1.1078 1 11 1 88.53 1.64 1.1045 -7 7 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.