Minasragrite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130365 Tachez M, Theobald F R, Watson K J, Mercier R Acta Crystallographica B35 (1979) 1545-1550 Redetermination de la structure du sulfate de vanadyle pentahydrate VOSO4*5H2O Locality: synthetic Note: anisoB's from ICSD _database_code_amcsd 0009674 CELL PARAMETERS: 7.0200 9.7870 12.9920 90.000 110.850 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) V 0.33520 0.22710 0.14750 1.000 1.000 S 0.01730 0.44860 0.17600 1.000 1.220 O 0.42240 0.20610 0.27780 1.000 2.130 O 0.24870 0.24770 -0.03180 1.000 1.930 O 0.06940 0.31940 0.12810 1.000 1.570 O 0.46050 0.41110 0.13990 1.000 2.120 O 0.57420 0.12960 0.12630 1.000 2.280 O 0.17200 0.05270 0.10480 1.000 1.790 O 0.03910 0.42280 0.29120 1.000 2.690 O -0.19470 0.48210 0.10940 1.000 1.820 O 0.15690 0.55790 0.17060 1.000 2.110 O 0.72520 0.31410 0.46820 1.000 2.010 H 0.19400 0.30300 0.42100 1.000 4.000 H 0.22500 0.17600 0.44500 1.000 5.300 H 0.39600 0.47300 0.14300 1.000 3.800 H 0.57700 0.43200 0.13300 1.000 5.700 H 0.60500 0.15000 0.07600 1.000 3.600 H 0.67900 0.11100 0.18900 1.000 6.100 H 0.11100 0.02100 0.14600 1.000 3.900 H 0.21400 -0.01300 0.07700 1.000 4.000 H 0.65400 0.27600 0.41600 1.000 3.800 H 0.82700 0.26200 0.49700 1.000 5.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 6.953594763 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.61 7.30 7.6196 0 1 1 13.50 2.48 6.5603 1 0 0 14.59 16.92 6.0706 0 0 2 15.73 6.51 5.6324 -1 1 1 15.98 17.83 5.5473 -1 0 2 16.27 64.54 5.4493 1 1 0 17.19 100.00 5.1588 0 1 2 18.13 2.02 4.8935 0 2 0 19.56 1.07 4.5387 0 2 1 19.73 3.98 4.4994 1 1 1 22.29 16.15 3.9891 -1 2 1 22.67 56.92 3.9225 1 2 0 23.18 30.06 3.8371 -1 1 3 23.24 20.25 3.8279 1 0 2 23.35 7.92 3.8098 0 2 2 23.79 20.93 3.7399 0 1 3 24.25 37.65 3.6697 -1 2 2 24.98 10.30 3.5650 1 1 2 25.30 16.63 3.5198 1 2 1 25.87 18.43 3.4436 -2 0 2 27.09 5.57 3.2917 -2 1 1 27.64 1.56 3.2270 -1 0 4 28.11 5.06 3.1744 -1 2 3 28.33 8.69 3.1506 0 3 1 28.70 3.59 3.1101 2 1 0 29.14 8.27 3.0647 -1 1 4 29.43 22.31 3.0353 0 0 4 29.74 15.36 3.0040 -2 1 3 30.61 13.07 2.9211 1 3 0 30.84 7.42 2.8991 0 1 4 31.12 1.14 2.8737 0 3 2 31.45 14.45 2.8443 -2 2 1 31.77 6.94 2.8162 -2 2 2 32.65 1.60 2.7429 1 3 1 32.87 9.41 2.7247 2 2 0 33.58 1.30 2.6686 -2 1 4 34.78 1.27 2.5794 0 2 4 34.92 1.20 2.5697 -1 3 3 35.34 1.73 2.5399 0 3 3 35.43 5.59 2.5333 2 0 2 35.85 1.42 2.5050 2 2 1 36.64 4.28 2.4524 2 1 2 36.73 4.73 2.4467 0 4 0 36.79 1.91 2.4432 1 0 4 37.50 6.81 2.3985 0 4 1 37.72 5.43 2.3849 -2 3 1 37.96 1.27 2.3705 1 1 4 37.99 7.70 2.3683 -2 3 2 38.94 5.61 2.3131 2 3 0 39.27 1.65 2.2942 -1 3 4 39.60 9.60 2.2758 -3 1 2 39.74 1.16 2.2684 -2 3 3 40.08 2.83 2.2497 2 2 2 40.29 2.27 2.2387 -3 1 1 40.29 2.60 2.2387 -1 4 2 40.35 1.25 2.2351 -3 1 3 40.60 2.17 2.2222 0 3 4 40.96 2.65 2.2033 1 4 1 41.29 1.47 2.1868 3 0 0 41.30 1.07 2.1859 1 2 4 41.88 2.76 2.1570 -2 2 5 42.35 1.08 2.1341 3 1 0 42.48 2.93 2.1279 -3 1 4 42.79 1.57 2.1131 -2 3 4 43.21 1.70 2.0938 0 4 3 43.55 1.16 2.0784 -3 2 3 44.41 3.04 2.0397 -2 1 6 44.58 2.02 2.0323 -1 3 5 44.79 3.60 2.0235 0 0 6 45.24 8.15 2.0044 -2 4 1 45.43 4.73 1.9965 3 2 0 45.48 4.28 1.9945 -2 4 2 45.55 3.25 1.9914 -3 2 4 45.65 2.24 1.9875 3 1 1 45.79 14.39 1.9816 0 1 6 45.88 6.41 1.9780 -1 2 6 46.29 3.79 1.9612 2 4 0 46.58 2.59 1.9497 -1 4 4 46.99 4.45 1.9338 -2 4 3 47.38 1.54 1.9186 -2 2 6 47.84 2.64 1.9014 -3 3 2 47.98 1.37 1.8961 1 4 3 48.46 1.71 1.8784 2 1 4 48.49 2.15 1.8775 -3 3 3 48.54 2.94 1.8757 1 5 0 48.56 1.45 1.8749 3 2 1 48.89 2.21 1.8630 0 5 2 49.05 1.21 1.8573 3 0 2 49.69 1.52 1.8349 -2 4 4 49.95 4.18 1.8259 1 5 1 50.27 2.20 1.8151 -1 1 7 50.90 3.29 1.7941 -2 1 7 51.58 1.63 1.7720 -1 5 3 52.05 1.72 1.7572 -2 3 6 52.35 2.23 1.7477 -4 0 2 52.70 1.90 1.7368 1 1 6 53.14 1.04 1.7235 0 4 5 53.67 2.27 1.7078 -2 5 1 54.08 1.38 1.6958 -4 1 4 54.60 1.49 1.6809 2 5 0 54.78 1.77 1.6757 -3 4 1 55.68 3.95 1.6508 2 3 4 55.86 5.90 1.6458 -4 2 2 56.93 1.19 1.6175 4 1 0 57.08 1.04 1.6135 -2 0 8 57.64 1.77 1.5993 -2 5 4 58.07 1.33 1.5884 -1 1 8 58.12 2.94 1.5873 -1 6 1 59.14 2.16 1.5622 3 4 1 59.29 1.18 1.5585 -3 4 5 59.56 1.11 1.5522 1 3 6 60.06 1.84 1.5405 -4 3 2 60.55 1.06 1.5291 -1 2 8 60.83 2.43 1.5227 -4 3 4 60.99 1.79 1.5191 -1 6 3 61.79 2.16 1.5014 -3 5 2 63.56 2.15 1.4638 3 2 4 63.60 2.60 1.4629 -2 4 7 63.85 1.35 1.4578 -3 2 8 65.03 2.16 1.4342 2 2 6 65.39 1.74 1.4272 -2 5 6 65.58 1.03 1.4236 2 6 1 65.65 1.05 1.4221 -4 4 2 66.97 1.36 1.3973 1 3 7 68.20 1.56 1.3750 1 0 8 69.26 1.05 1.3566 1 6 4 69.31 1.55 1.3557 -1 7 2 69.83 1.04 1.3470 -2 4 8 69.92 1.27 1.3454 -5 2 4 72.86 2.04 1.2981 -2 7 1 74.23 1.58 1.2776 -5 3 2 74.32 2.32 1.2763 -4 3 8 76.92 1.10 1.2394 -5 3 6 80.76 1.22 1.1900 -1 3 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.