Pentahydrite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070069 Baur W H, Rolin J L Acta Crystallographica B28 (1972) 1448-1455 Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate Locality: synthetic _database_code_amcsd 0009436 CELL PARAMETERS: 6.3250 10.5210 6.0520 80.960 109.950 105.090 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 1.000 1.237 Mg 0.50000 0.50000 0.00000 1.000 0.817 S 0.03710 0.28970 0.66240 1.000 0.774 O 0.94640 0.15090 0.73090 1.000 1.552 O 0.26800 0.33440 0.83310 1.000 1.519 O 0.88080 0.37110 0.66100 1.000 1.626 O 0.05900 0.29860 0.42560 1.000 1.495 O 0.82790 0.07680 0.16390 1.000 2.044 O 0.30860 0.11390 0.18480 1.000 1.827 O 0.47450 0.40420 0.31530 1.000 1.697 O 0.75670 0.40770 0.03180 1.000 1.757 O 0.45890 0.13240 0.66990 1.000 2.077 H 0.90800 0.14600 0.26000 1.000 2.500 H 0.72400 0.02300 0.23000 1.000 2.500 H 0.33100 0.19200 0.11700 1.000 1.900 H 0.33600 0.14800 0.32100 1.000 1.900 H 0.56200 0.40200 0.41100 1.000 1.800 H 0.35000 0.39200 0.34900 1.000 1.800 H 0.78600 0.38500 0.91900 1.000 2.100 H 0.84200 0.37400 0.17900 1.000 2.100 H 0.58500 0.11500 0.73300 1.000 2.200 H 0.43300 0.20100 0.70600 1.000 2.200 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 3.447964948 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.72 / 8.74 17.02 / 8.51 10.1294 0 1 0 15.27 / 15.31 54.50 / 27.25 5.7961 1 0 0 15.61 / 15.65 1.38 / 0.69 5.6727 0 0 1 15.82 / 15.86 32.83 / 16.42 5.5966 -1 1 0 17.32 / 17.36 55.79 / 27.89 5.1163 0 1 1 17.50 / 17.54 2.92 / 1.46 5.0647 0 2 0 18.00 / 18.04 100.00 / 50.00 4.9251 -1 1 1 18.10 / 18.14 16.57 / 8.28 4.8979 -1 0 1 18.48 / 18.52 18.08 / 9.04 4.7979 0 -1 1 20.54 / 20.59 25.14 / 12.57 4.3202 -1 2 0 22.05 / 22.11 1.60 / 0.80 4.0279 -1 -1 1 22.62 / 22.68 27.40 / 13.70 3.9277 0 2 1 24.41 / 24.47 58.70 / 29.35 3.6442 0 -2 1 25.17 / 25.23 2.28 / 1.14 3.5356 1 0 1 25.79 / 25.85 26.80 / 13.40 3.4519 1 2 0 26.37 / 26.44 9.87 / 4.94 3.3765 0 3 0 27.43 / 27.50 48.40 / 24.20 3.2494 1 1 1 27.43 / 27.50 8.01 / 4.00 3.2492 -1 3 0 28.02 / 28.09 11.34 / 5.67 3.1817 -1 3 1 28.35 / 28.42 24.78 / 12.39 3.1453 -1 -2 1 28.74 / 28.81 3.70 / 1.85 3.1041 -2 1 1 29.47 / 29.55 33.23 / 16.62 3.0282 1 -2 1 29.73 / 29.81 18.81 / 9.40 3.0024 0 3 1 29.85 / 29.93 20.48 / 10.24 2.9904 -2 0 1 30.10 / 30.18 5.35 / 2.67 2.9665 -2 1 0 30.32 / 30.39 44.34 / 22.17 2.9459 -2 2 1 30.39 / 30.46 6.45 / 3.22 2.9392 -1 0 2 30.83 / 30.91 16.72 / 8.36 2.8981 2 0 0 31.52 / 31.60 8.82 / 4.41 2.8363 0 0 2 31.82 / 31.90 3.40 / 1.70 2.8100 0 -3 1 31.96 / 32.04 9.97 / 4.99 2.7983 -2 2 0 32.10 / 32.18 21.62 / 10.81 2.7863 0 1 2 32.13 / 32.22 20.55 / 10.27 2.7832 -1 2 2 33.30 / 33.38 25.68 / 12.84 2.6887 -1 -1 2 33.53 / 33.62 42.46 / 21.23 2.6703 1 3 0 33.99 / 34.08 2.11 / 1.06 2.6354 2 1 0 35.35 / 35.44 10.83 / 5.42 2.5371 -1 4 0 35.42 / 35.51 10.76 / 5.38 2.5324 0 4 0 35.52 / 35.61 4.21 / 2.10 2.5254 -1 4 1 36.04 / 36.13 16.12 / 8.06 2.4902 -2 3 0 36.46 / 36.55 4.58 / 2.29 2.4625 -2 2 2 36.47 / 36.56 1.69 / 0.85 2.4618 -1 3 2 36.67 / 36.76 4.61 / 2.30 2.4489 -2 0 2 37.46 / 37.55 17.42 / 8.71 2.3989 0 -2 2 37.77 / 37.86 1.86 / 0.93 2.3800 0 4 1 38.19 / 38.29 6.93 / 3.46 2.3545 -1 -2 2 38.44 / 38.54 2.59 / 1.30 2.3401 1 3 1 39.07 / 39.17 5.23 / 2.61 2.3036 2 0 1 39.49 / 39.59 1.49 / 0.75 2.2799 1 0 2 39.58 / 39.69 16.27 / 8.13 2.2749 -2 3 2 39.94 / 40.04 1.18 / 0.59 2.2553 -2 4 1 41.42 / 41.53 12.56 / 6.28 2.1783 2 1 1 41.78 / 41.89 7.92 / 3.96 2.1601 -2 4 0 43.13 / 43.25 1.58 / 0.79 2.0955 0 -3 2 43.78 / 43.90 3.10 / 1.55 2.0659 -1 5 1 43.90 / 44.01 2.56 / 1.28 2.0607 -1 5 0 43.96 / 44.07 2.65 / 1.32 2.0582 1 2 2 44.19 / 44.30 2.22 / 1.11 2.0479 -1 -4 1 44.44 / 44.56 4.48 / 2.24 2.0368 -2 4 2 44.69 / 44.81 2.82 / 1.41 2.0259 0 5 0 44.95 / 45.07 1.31 / 0.65 2.0150 -1 1 3 45.52 / 45.64 5.13 / 2.57 1.9909 2 3 0 45.55 / 45.67 15.72 / 7.86 1.9899 2 2 1 45.58 / 45.70 1.89 / 0.95 1.9884 -2 -3 1 45.60 / 45.72 3.44 / 1.72 1.9878 -3 3 1 45.77 / 45.89 3.70 / 1.85 1.9808 -3 1 0 46.16 / 46.28 1.79 / 0.90 1.9649 -3 1 2 46.19 / 46.31 3.05 / 1.52 1.9639 0 4 2 46.38 / 46.50 6.33 / 3.17 1.9560 -3 2 0 47.47 / 47.60 2.67 / 1.33 1.9137 1 -3 2 47.85 / 47.97 3.63 / 1.81 1.8995 -1 -1 3 48.08 / 48.21 7.30 / 3.65 1.8909 0 0 3 48.20 / 48.32 7.92 / 3.96 1.8865 -3 3 2 48.25 / 48.38 5.16 / 2.58 1.8845 0 1 3 48.45 / 48.58 15.76 / 7.88 1.8771 -2 0 3 48.76 / 48.89 5.46 / 2.73 1.8662 1 3 2 48.82 / 48.95 4.86 / 2.43 1.8640 0 -5 1 49.32 / 49.45 2.74 / 1.37 1.8463 -1 3 3 49.55 / 49.68 5.10 / 2.55 1.8383 -3 4 1 50.02 / 50.15 7.01 / 3.50 1.8221 0 -4 2 51.29 / 51.43 1.63 / 0.82 1.7798 -2 -3 2 51.65 / 51.79 5.56 / 2.78 1.7683 2 -1 2 51.82 / 51.96 4.32 / 2.16 1.7627 -1 -2 3 52.63 / 52.77 1.70 / 0.85 1.7375 -3 -2 1 52.77 / 52.91 1.28 / 0.64 1.7334 -3 4 0 53.07 / 53.21 7.40 / 3.70 1.7242 -1 -5 1 53.29 / 53.43 1.57 / 0.79 1.7177 -2 -4 1 53.30 / 53.45 1.95 / 0.97 1.7172 2 -2 2 53.90 / 54.04 1.54 / 0.77 1.6997 -1 4 3 54.09 / 54.24 2.87 / 1.44 1.6940 1 5 1 54.58 / 54.73 2.37 / 1.18 1.6800 -3 1 3 54.72 / 54.86 1.60 / 0.80 1.6761 -2 6 1 54.86 / 55.01 1.46 / 0.73 1.6720 1 4 2 54.91 / 55.06 8.39 / 4.19 1.6707 -3 5 1 55.96 / 56.12 3.06 / 1.53 1.6417 -3 3 3 57.19 / 57.34 4.74 / 2.37 1.6095 -1 -3 3 57.21 / 57.37 4.66 / 2.33 1.6089 3 1 1 57.88 / 58.03 5.71 / 2.86 1.5919 2 4 1 57.92 / 58.08 3.15 / 1.58 1.5908 -2 6 2 58.12 / 58.28 1.05 / 0.53 1.5858 0 -6 1 58.61 / 58.77 5.19 / 2.60 1.5737 -4 2 1 58.65 / 58.81 5.46 / 2.73 1.5727 -2 -4 2 58.74 / 58.90 2.01 / 1.00 1.5707 1 2 3 59.00 / 59.16 2.84 / 1.42 1.5643 -3 4 3 60.20 / 60.36 1.39 / 0.70 1.5360 3 3 0 60.23 / 60.40 2.09 / 1.05 1.5352 1 -5 2 60.38 / 60.54 1.65 / 0.83 1.5319 1 6 0 60.73 / 60.90 1.38 / 0.69 1.5237 -4 0 1 60.82 / 60.99 1.18 / 0.59 1.5218 3 -4 1 61.34 / 61.51 1.60 / 0.80 1.5100 2 5 0 61.46 / 61.63 1.32 / 0.66 1.5074 -3 6 1 61.61 / 61.78 2.49 / 1.24 1.5041 -1 1 4 61.80 / 61.97 1.39 / 0.70 1.5000 -2 -5 1 62.00 / 62.17 3.13 / 1.56 1.4955 -2 1 4 62.52 / 62.69 1.83 / 0.92 1.4844 1 3 3 62.55 / 62.72 2.33 / 1.16 1.4838 -1 7 0 63.30 / 63.47 2.68 / 1.34 1.4681 2 -6 1 63.36 / 63.54 1.34 / 0.67 1.4667 -2 7 1 64.04 / 64.22 1.22 / 0.61 1.4528 -2 3 4 64.22 / 64.40 2.45 / 1.23 1.4490 4 0 0 64.32 / 64.50 1.36 / 0.68 1.4471 0 7 0 65.29 / 65.47 3.46 / 1.73 1.4280 -2 7 0 65.74 / 65.93 1.31 / 0.65 1.4192 0 1 4 66.11 / 66.30 1.09 / 0.54 1.4122 -2 7 2 66.27 / 66.45 1.73 / 0.86 1.4092 -1 7 2 66.81 / 67.00 3.01 / 1.50 1.3992 -4 4 0 67.02 / 67.21 3.43 / 1.72 1.3952 2 0 3 67.04 / 67.23 1.18 / 0.59 1.3948 2 -5 2 67.13 / 67.32 2.54 / 1.27 1.3931 0 2 4 67.22 / 67.40 1.15 / 0.57 1.3916 4 1 0 67.89 / 68.08 1.05 / 0.52 1.3795 -1 -2 4 68.00 / 68.19 1.41 / 0.70 1.3775 0 -7 1 68.16 / 68.35 1.50 / 0.75 1.3747 -4 4 3 69.92 / 70.11 2.23 / 1.12 1.3444 -2 -2 4 70.02 / 70.22 1.09 / 0.54 1.3426 -3 -3 3 70.47 / 70.67 1.16 / 0.58 1.3352 2 6 0 70.83 / 71.03 2.08 / 1.04 1.3292 4 -1 1 71.08 / 71.28 2.48 / 1.24 1.3252 -2 -6 1 72.28 / 72.48 1.01 / 0.51 1.3062 -3 7 0 72.44 / 72.65 2.98 / 1.49 1.3035 4 -3 1 72.78 / 72.99 1.60 / 0.80 1.2983 -2 8 1 73.52 / 73.74 1.50 / 0.75 1.2870 -1 5 4 74.00 / 74.22 2.89 / 1.45 1.2799 1 1 4 74.06 / 74.27 1.18 / 0.59 1.2791 0 4 4 74.16 / 74.38 2.67 / 1.34 1.2775 -3 5 4 74.98 / 75.20 1.95 / 0.97 1.2656 -4 2 4 76.13 / 76.35 1.88 / 0.94 1.2493 -3 -2 4 76.26 / 76.49 1.99 / 0.99 1.2475 -2 -5 3 77.76 / 77.99 1.43 / 0.72 1.2272 1 -8 1 80.70 / 80.94 1.04 / 0.52 1.1897 -4 5 4 81.27 / 81.52 1.48 / 0.74 1.1828 3 -1 3 81.35 / 81.60 1.41 / 0.71 1.1818 -5 1 0 81.65 / 81.90 1.07 / 0.54 1.1782 -5 5 1 83.57 / 83.83 1.58 / 0.79 1.1560 -5 4 0 84.95 / 85.21 1.04 / 0.52 1.1407 4 -6 1 86.39 / 86.66 1.32 / 0.66 1.1253 0 2 5 86.40 / 86.67 1.03 / 0.52 1.1253 -1 9 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.