Greifensteinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060588 Rastsvetaeva R K, Gurbanova O A, Chukanov N V Doklady Chemistry 383 (2002) 78-81 Crystal structure of greifensteinite Ca2Be4(Fe2+,Mn)5(PO4)6(OH)4*6H2O Locality: Greifenstein, Saxony, Germany CELL PARAMETERS: 15.8560 11.8500 6.6930 90.000 94.950 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.25800 0.25000 1.000 1.634 Be 0.33230 0.17460 0.29900 1.000 1.490 Fe 0.17080 0.16190 0.99660 0.800 1.200 Al 0.17080 0.16190 0.99660 0.100 1.200 Mg 0.17080 0.16190 0.99660 0.100 1.200 Mn 0.00000 0.00000 0.00000 0.350 1.330 P 0.18670 0.11820 0.47830 1.000 1.030 P 0.00000 0.27400 0.75000 1.000 1.260 O 0.35800 0.49550 0.49360 1.000 1.500 O 0.28040 0.09780 0.44650 1.000 1.520 O 0.14320 0.18310 0.30100 1.000 1.650 O 0.31940 0.31320 0.32720 1.000 1.460 O 0.46170 0.29930 0.07410 1.000 1.970 O 0.43270 0.14920 0.33330 1.000 1.980 OH 0.30070 0.16230 0.06470 1.000 1.540 Ow 0.09390 0.41900 0.22550 1.000 2.090 Wa 0.00000 0.04090 0.25000 0.650 3.980 OH 0.00000 0.04090 0.25000 0.350 3.980 H 0.07900 0.49400 0.19390 1.000 4.000 H 0.13500 0.41100 0.31500 1.000 5.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 10 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.902188529 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.33 100.00 9.4793 1 1 0 11.20 5.87 7.8984 2 0 0 14.95 71.51 5.9250 0 2 0 15.85 7.95 5.5918 -1 1 1 16.65 1.07 5.3256 1 1 1 18.44 35.88 4.8119 3 1 0 18.72 1.82 4.7397 2 2 0 20.05 10.74 4.4291 0 2 1 22.44 4.88 3.9612 -2 2 1 23.59 1.77 3.7720 2 2 1 23.64 3.15 3.7637 3 1 1 26.59 21.19 3.3529 -1 3 1 26.74 8.38 3.3340 0 0 2 27.08 2.52 3.2928 1 3 1 27.14 4.51 3.2861 4 2 0 27.90 9.81 3.1974 -1 1 2 28.14 40.17 3.1712 -2 0 2 28.24 55.04 3.1598 3 3 0 28.84 30.51 3.0954 1 1 2 29.25 21.62 3.0527 5 1 0 29.98 37.74 2.9808 2 0 2 30.17 5.26 2.9625 0 4 0 30.68 1.97 2.9144 -3 3 1 30.77 7.77 2.9056 0 2 2 31.20 2.21 2.8671 4 2 1 31.41 17.14 2.8476 -3 1 2 32.01 6.98 2.7959 -2 2 2 32.27 52.52 2.7738 2 4 0 33.09 2.00 2.7073 0 4 1 33.28 5.69 2.6920 5 1 1 33.66 1.85 2.6628 2 2 2 33.90 4.10 2.6446 3 1 2 34.05 46.76 2.6328 6 0 0 34.65 3.41 2.5890 -2 4 1 35.31 2.22 2.5418 -1 3 2 35.42 5.38 2.5340 2 4 1 36.08 4.38 2.4896 1 3 2 36.42 2.16 2.4672 5 3 0 36.75 2.30 2.4457 4 0 2 37.01 3.61 2.4292 -4 2 2 37.38 12.62 2.4060 6 2 0 37.97 7.17 2.3698 4 4 0 38.21 6.03 2.3551 -3 3 2 38.41 6.80 2.3438 1 5 0 39.70 2.75 2.2704 -4 4 1 39.80 1.36 2.2648 5 3 1 40.64 13.77 2.2201 -1 5 1 40.70 13.77 2.2169 7 1 0 40.74 12.85 2.2146 0 4 2 41.08 3.02 2.1974 4 4 1 41.23 18.50 2.1893 -1 1 3 41.72 1.75 2.1648 -2 4 2 41.75 1.04 2.1634 5 1 2 41.80 2.16 2.1612 3 5 0 41.84 2.69 2.1588 -6 0 2 43.05 1.98 2.1013 2 4 2 43.49 1.09 2.0811 0 2 3 44.10 8.32 2.0537 -2 2 3 44.13 9.40 2.0522 7 1 1 44.17 2.08 2.0504 -5 3 2 44.53 1.43 2.0349 3 5 1 44.68 3.66 2.0284 -6 2 2 45.72 2.14 1.9846 6 0 2 45.81 7.77 1.9806 -4 4 2 45.95 4.66 1.9750 0 6 0 45.96 1.54 1.9746 8 0 0 46.82 1.98 1.9404 -1 3 3 47.11 3.18 1.9291 -1 5 2 47.29 4.73 1.9223 5 3 2 47.45 4.11 1.9160 2 6 0 47.72 2.04 1.9057 -4 2 3 47.73 1.82 1.9054 1 3 3 48.37 1.80 1.8819 6 2 2 48.62 1.12 1.8727 -5 1 3 49.45 1.27 1.8432 -8 2 1 50.74 3.04 1.7992 5 5 1 51.18 3.66 1.7849 3 5 2 51.25 1.35 1.7826 4 2 3 51.39 1.34 1.7779 0 4 3 51.73 7.28 1.7672 -8 0 2 51.75 4.37 1.7664 4 6 0 51.76 1.18 1.7662 8 2 1 51.93 3.51 1.7607 -2 4 3 52.44 7.21 1.7447 -6 4 2 52.72 2.13 1.7363 9 1 0 52.94 3.06 1.7296 5 1 3 53.61 1.28 1.7094 2 4 3 53.96 7.50 1.6992 0 6 2 54.16 4.13 1.6934 -8 2 2 54.52 1.56 1.6832 1 7 0 55.09 10.27 1.6670 0 0 4 55.17 4.68 1.6648 -4 4 3 55.75 4.42 1.6488 6 4 2 55.84 1.27 1.6463 9 1 1 55.96 12.89 1.6431 8 4 0 56.05 1.97 1.6407 -7 1 3 56.15 1.99 1.6381 8 0 2 56.24 6.28 1.6356 -1 7 1 56.51 2.26 1.6285 1 7 1 56.55 1.69 1.6275 1 1 4 56.71 1.15 1.6232 -1 5 3 56.73 1.45 1.6226 -8 4 1 57.45 6.59 1.6040 9 3 0 57.51 4.12 1.6026 1 5 3 57.74 1.15 1.5968 -9 1 2 58.37 2.05 1.5809 4 4 3 58.41 3.55 1.5799 6 6 0 58.45 2.62 1.5789 8 2 2 58.84 2.51 1.5694 8 4 1 59.03 1.21 1.5649 7 5 1 60.16 2.81 1.5381 3 1 4 60.96 1.09 1.5198 6 6 1 61.07 1.28 1.5173 -5 1 4 61.53 1.73 1.5070 7 1 3 61.54 2.87 1.5070 -3 3 4 61.62 1.13 1.5051 -7 5 2 62.13 2.11 1.4939 -8 2 3 62.22 1.10 1.4922 5 7 0 62.22 4.02 1.4921 -9 3 2 62.37 1.01 1.4888 9 1 2 62.96 1.29 1.4764 0 6 3 63.41 1.68 1.4668 -6 0 4 63.44 3.19 1.4662 -3 7 2 63.88 2.93 1.4572 -6 6 2 64.32 5.72 1.4483 -2 4 4 64.54 3.84 1.4439 3 3 4 64.93 2.32 1.4362 3 7 2 65.88 1.17 1.4177 2 8 1 66.06 1.11 1.4143 5 1 4 66.28 1.48 1.4101 2 4 4 66.83 2.83 1.3999 6 6 2 67.02 1.85 1.3964 8 6 0 68.54 1.46 1.3691 -8 4 3 69.26 5.61 1.3565 6 0 4 69.40 1.12 1.3542 7 7 0 69.45 1.30 1.3534 -11 1 2 69.77 3.65 1.3478 -1 7 3 70.20 1.10 1.3407 -7 7 1 70.49 2.58 1.3360 1 7 3 70.76 1.39 1.3314 4 4 4 71.32 1.40 1.3224 -10 4 2 71.33 1.64 1.3223 6 2 4 71.69 1.45 1.3164 12 0 0 71.85 1.97 1.3139 7 7 1 73.54 2.42 1.2879 -11 3 2 74.69 1.13 1.2709 -2 6 4 76.18 1.34 1.2496 -11 1 3 77.35 1.07 1.2336 10 6 0 78.80 2.35 1.2146 -8 4 4 79.61 1.31 1.2042 -9 3 4 79.99 1.32 1.1995 -10 0 4 80.51 1.17 1.1930 -4 8 3 80.76 1.47 1.1899 -1 7 4 80.78 1.04 1.1897 4 6 4 81.25 1.36 1.1840 -7 7 3 85.97 1.11 1.1307 7 7 3 86.01 1.61 1.1303 8 4 4 87.17 1.24 1.1182 6 6 4 87.70 1.13 1.1128 9 3 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.