Greifensteinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070613 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: 15.7240 11.7580 6.5840 90.000 94.960 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: 8.292089527 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.40 100.00 9.4038 1 1 0 11.30 5.86 7.8326 2 0 0 15.07 71.38 5.8790 0 2 0 16.07 7.85 5.5159 -1 1 1 16.88 1.07 5.2535 1 1 1 18.59 35.76 4.7723 3 1 0 18.87 1.81 4.7019 2 2 0 20.28 10.58 4.3779 0 2 1 22.69 4.83 3.9190 -2 2 1 23.85 1.75 3.7309 2 2 1 23.91 3.10 3.7216 3 1 1 26.86 20.88 3.3198 -1 3 1 27.19 8.17 3.2797 0 0 2 27.36 2.49 3.2599 1 3 1 27.36 4.47 3.2593 4 2 0 28.35 9.53 3.1480 -1 1 2 28.47 54.72 3.1346 3 3 0 28.58 39.02 3.1229 -2 0 2 29.30 29.58 3.0479 1 1 2 29.51 21.44 3.0274 5 1 0 30.41 5.22 2.9395 0 4 0 30.44 36.60 2.9361 2 0 2 30.97 1.94 2.8871 -3 3 1 31.23 7.55 2.8641 0 2 2 31.52 2.16 2.8386 4 2 1 31.86 16.67 2.8085 -3 1 2 32.46 6.83 2.7579 -2 2 2 32.54 52.09 2.7521 2 4 0 33.40 1.96 2.6825 0 4 1 33.62 5.60 2.6653 5 1 1 34.13 1.83 2.6267 2 2 2 34.35 46.30 2.6109 6 0 0 34.38 3.99 2.6084 3 1 2 34.97 3.37 2.5657 -2 4 1 35.76 5.32 2.5107 2 4 1 35.78 2.17 2.5096 -1 3 2 36.56 4.28 2.4580 1 3 2 36.72 2.15 2.4472 5 3 0 37.25 2.24 2.4138 4 0 2 37.48 3.54 2.3998 -4 2 2 37.70 12.48 2.3861 6 2 0 38.29 7.11 2.3509 4 4 0 38.69 5.93 2.3272 -3 3 2 38.72 6.70 2.3255 1 5 0 40.07 2.67 2.2505 -4 4 1 40.19 1.33 2.2438 5 3 1 41.01 13.55 2.2008 -1 5 1 41.06 13.54 2.1984 7 1 0 41.24 12.58 2.1890 0 4 2 41.47 2.98 2.1775 4 4 1 41.93 17.66 2.1545 -1 1 3 42.14 2.13 2.1442 3 5 0 42.22 1.72 2.1404 -2 4 2 42.29 1.02 2.1373 5 1 2 42.34 2.63 2.1345 -6 0 2 43.57 1.93 2.0773 2 4 2 44.20 1.04 2.0493 0 2 3 44.57 9.20 2.0331 7 1 1 44.68 2.05 2.0281 -5 3 2 44.80 7.97 2.0231 -2 2 3 44.94 1.40 2.0170 3 5 1 45.19 3.56 2.0064 -6 2 2 46.28 2.09 1.9617 6 0 2 46.33 4.60 1.9597 0 6 0 46.34 7.54 1.9595 -4 4 2 46.37 1.52 1.9581 8 0 0 47.54 1.91 1.9128 -1 3 3 47.65 3.11 1.9086 -1 5 2 47.85 4.05 1.9011 2 6 0 47.85 4.60 1.9008 5 3 2 48.43 1.95 1.8794 -4 2 3 48.46 1.74 1.8784 1 3 3 48.95 1.75 1.8608 6 2 2 49.33 1.08 1.8473 -5 1 3 49.91 1.25 1.8272 -8 2 1 51.22 2.98 1.7835 5 5 1 51.76 3.56 1.7662 3 5 2 52.01 1.29 1.7582 4 2 3 52.14 1.28 1.7544 0 4 3 52.19 4.30 1.7525 4 6 0 52.27 1.15 1.7502 8 2 1 52.30 7.09 1.7492 -8 0 2 52.67 3.38 1.7378 -2 4 3 53.02 7.04 1.7272 -6 4 2 53.20 2.10 1.7218 9 1 0 53.72 2.93 1.7061 5 1 3 54.38 1.24 1.6872 2 4 3 54.55 7.32 1.6822 0 6 2 54.75 4.03 1.6765 -8 2 2 54.98 1.54 1.6701 1 7 0 55.92 4.49 1.6442 -4 4 3 56.08 9.76 1.6398 0 0 4 56.39 4.32 1.6317 6 4 2 56.40 1.24 1.6315 9 1 1 56.47 12.67 1.6297 8 4 0 56.75 6.17 1.6221 -1 7 1 56.81 1.95 1.6207 8 0 2 56.81 1.89 1.6206 -7 1 3 57.03 2.22 1.6149 1 7 1 57.26 1.42 1.6089 -8 4 1 57.48 1.11 1.6033 -1 5 3 57.55 1.60 1.6015 1 1 4 57.98 6.47 1.5908 9 3 0 58.29 3.95 1.5829 1 5 3 58.36 1.12 1.5812 -9 1 2 58.93 3.48 1.5673 6 6 0 59.13 2.55 1.5624 8 2 2 59.18 1.97 1.5612 4 4 3 59.42 2.45 1.5556 8 4 1 59.60 1.18 1.5513 7 5 1 61.20 2.68 1.5145 3 1 4 61.54 1.07 1.5068 6 6 1 62.08 1.23 1.4952 -5 1 4 62.28 1.10 1.4908 -7 5 2 62.39 1.65 1.4883 7 1 3 62.55 2.75 1.4850 -3 3 4 62.77 1.09 1.4804 5 7 0 62.88 3.92 1.4779 -9 3 2 62.94 2.04 1.4768 -8 2 3 63.78 1.24 1.4593 0 6 3 64.11 3.11 1.4525 -3 7 2 64.43 1.62 1.4461 -6 0 4 64.56 2.86 1.4436 -6 6 2 65.35 5.47 1.4279 -2 4 4 65.61 3.67 1.4230 3 3 4 65.63 2.26 1.4225 3 7 2 66.50 1.14 1.4060 2 8 1 67.15 1.06 1.3939 5 1 4 67.35 1.42 1.3903 2 4 4 67.57 2.75 1.3864 6 6 2 67.64 1.81 1.3852 8 6 0 69.40 1.40 1.3542 -8 4 3 70.04 1.09 1.3434 7 7 0 70.20 1.28 1.3408 -11 1 2 70.39 5.35 1.3375 6 0 4 70.66 3.53 1.3332 -1 7 3 70.87 1.09 1.3297 -7 7 1 71.38 2.50 1.3214 1 7 3 71.89 1.34 1.3134 4 4 4 72.09 1.37 1.3102 -10 4 2 72.39 1.42 1.3054 12 0 0 72.47 1.57 1.3042 6 2 4 72.56 1.92 1.3029 7 7 1 74.33 2.36 1.2761 -11 3 2 75.81 1.08 1.2548 -2 6 4 77.13 1.30 1.2366 -11 1 3 78.11 1.05 1.2236 10 6 0 79.95 2.28 1.1999 -8 4 4 80.78 1.27 1.1897 -9 3 4 81.16 1.27 1.1851 -10 0 4 81.51 1.14 1.1809 -4 8 3 81.96 1.41 1.1755 -1 7 4 82.01 1.00 1.1749 4 6 4 82.26 1.33 1.1721 -7 7 3 87.09 1.09 1.1190 7 7 3 87.34 1.56 1.1165 8 4 4 88.51 1.19 1.1047 6 6 4 89.07 1.10 1.0992 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.