Jahnsite-(CaMnMg) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060310 Moore P B, Araki T American Mineralogist 59 (1974) 964-973 Jahnsite, CaMnMg2(H2O)8Fe2(OH)2[PO4]4: A novel stereoisomerism of ligands about octahedral corner-chains Locality: Tip Top mine, Custer Country, South Dakota, USA _database_code_amcsd 0000414 CELL PARAMETERS: 15.0220 7.1740 10.0420 90.000 110.300 90.000 SPACE GROUP: P2/a ATOM X Y Z OCCUPANCY ISO(B) Ca 0.25000 -0.02490 0.00000 1.000 1.690 Mn 0.25000 0.47750 0.00000 1.000 1.120 Mg 0.50000 0.00000 0.50000 1.000 1.210 Mg 0.25000 0.49630 0.50000 1.000 0.960 Fe 0.00000 0.00000 0.00000 1.000 1.580 Fe 0.00000 0.50000 0.00000 1.000 1.700 P 0.18300 0.26150 0.18810 1.000 0.920 P 0.08130 0.74760 0.79780 1.000 0.870 O 0.27580 0.23450 0.15120 1.000 1.830 O 0.20410 0.29560 0.34620 1.000 1.650 O 0.12290 0.08270 0.13990 1.000 1.570 O 0.13690 0.43520 0.09410 1.000 1.150 O 0.18900 0.69840 0.85530 1.000 1.520 O 0.04970 0.78020 0.63810 1.000 1.470 O 0.07470 0.92930 0.87910 1.000 1.290 O 0.02450 0.58810 0.83140 1.000 1.290 OH 0.02560 0.75090 0.09350 1.000 1.060 Wa 0.22310 0.71850 0.34450 1.000 2.090 Wa 0.44970 0.21300 0.34520 1.000 2.370 Wa 0.63070 -0.00660 0.46290 1.000 2.180 Wa 0.39170 0.51310 0.51150 1.000 1.720 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 6 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 16.04097112 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.39 100.00 9.4183 0 0 1 12.34 1.14 7.1740 0 1 0 12.57 1.45 7.0445 2 0 0 13.85 2.25 6.3929 1 1 0 15.48 8.94 5.7248 -1 1 1 17.65 9.59 5.0264 2 1 0 17.83 2.43 4.9754 -2 1 1 17.95 18.79 4.9404 1 1 1 18.84 18.53 4.7091 0 0 2 21.60 6.97 4.1133 -1 1 2 22.45 1.61 3.9603 -2 1 2 22.63 6.61 3.9293 3 1 0 24.82 1.09 3.5870 0 2 0 24.95 9.20 3.5694 -3 1 2 25.19 2.04 3.5351 1 1 2 25.29 12.72 3.5222 4 0 0 25.80 13.34 3.4531 -4 0 2 26.59 4.40 3.3521 0 2 1 26.78 1.70 3.3289 -2 0 3 27.01 9.46 3.3017 3 1 1 27.91 2.85 3.1965 2 2 0 28.03 3.70 3.1832 -2 2 1 28.11 1.13 3.1740 1 2 1 28.23 1.03 3.1617 4 1 0 29.02 1.59 3.0774 2 1 2 30.01 25.32 2.9775 4 0 1 30.87 6.52 2.8968 -3 1 3 30.89 17.36 2.8950 -4 0 3 31.35 66.67 2.8535 0 2 2 33.73 1.60 2.6573 1 1 3 34.19 2.87 2.6227 5 1 0 34.59 26.41 2.5934 -4 2 1 36.79 1.02 2.4432 4 0 2 37.89 2.40 2.3748 -4 0 4 38.26 3.07 2.3525 -6 1 1 38.53 3.95 2.3368 -6 1 2 38.61 2.21 2.3317 -1 1 4 39.33 1.17 2.2911 4 2 1 40.02 1.34 2.2528 -4 2 3 42.80 1.23 2.1128 6 0 1 42.97 1.89 2.1046 1 1 4 43.78 1.18 2.0675 -3 3 2 44.85 3.56 2.0211 4 0 3 44.89 7.25 2.0193 4 2 2 45.07 1.44 2.0114 3 3 1 45.82 6.77 1.9802 -4 2 4 45.88 2.27 1.9777 -6 1 4 46.09 4.55 1.9693 -4 0 5 46.11 14.16 1.9684 0 2 4 46.39 2.28 1.9573 2 3 2 47.06 1.06 1.9311 -3 1 5 48.50 13.36 1.8770 -8 0 2 49.69 1.64 1.8348 1 3 3 50.91 9.07 1.7935 0 4 0 51.92 1.02 1.7611 8 0 0 51.93 3.39 1.7608 4 2 3 53.04 1.69 1.7265 -8 0 4 53.05 2.67 1.7262 -4 2 5 54.77 1.99 1.6761 0 4 2 57.68 1.83 1.5982 4 4 0 57.94 2.13 1.5916 -4 4 2 58.37 8.84 1.5809 8 2 0 58.83 4.19 1.5697 0 0 6 59.41 4.90 1.5557 -8 2 4 60.13 4.11 1.5387 4 2 4 60.24 3.52 1.5363 4 4 1 60.75 2.91 1.5246 -4 4 3 61.41 4.85 1.5098 -4 2 6 65.41 1.39 1.4267 0 4 4 68.20 2.66 1.3750 8 2 2 69.36 2.22 1.3549 4 2 5 70.10 2.49 1.3423 -8 2 6 70.78 1.74 1.3312 -4 2 7 72.96 4.25 1.2967 -8 4 2 74.18 1.45 1.2783 4 0 6 75.46 1.08 1.2598 0 2 7 75.79 1.01 1.2551 -4 0 8 81.48 1.39 1.1812 0 4 6 83.40 1.42 1.1589 0 6 2 85.17 1.01 1.1393 -4 6 1 87.13 1.12 1.1186 0 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.