Pentahydrite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100022 Peterson R C, Hammarstrom J M, Seal R R American Mineralogist 91 (2006) 261-269 Alpersite (Mg,Cu)SO4*7H2O, a new mineral of the melanterite group, and cuprian pentahydrite: Their occurrence within mine waste Locality: Big Mike mine, Nevada, USA CELL PARAMETERS: 6.3410 10.5450 6.0646 80.920 109.937 105.058 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 0.200 3.869 Cu 0.00000 0.00000 0.00000 0.800 3.869 Mg 0.50000 0.50000 0.00000 0.700 3.790 Cu 0.50000 0.50000 0.00000 0.300 3.790 S 0.03630 0.28840 0.63920 1.000 2.842 O 0.91000 0.16010 0.66900 1.000 2.921 O 0.26100 0.32320 0.84200 1.000 2.921 O 0.87200 0.37150 0.63800 1.000 2.921 O 0.05100 0.29810 0.40800 1.000 2.921 Wa 0.82000 0.06830 0.17300 1.000 2.921 Wa 0.31400 0.11720 0.17400 1.000 2.921 Wa 0.53000 0.59590 0.67200 1.000 2.921 Wa 0.23200 0.59130 0.98100 1.000 2.921 Wa 0.45300 0.12760 0.64800 1.000 2.921 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 5.252104130 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.24 44.64 5.8124 1 0 0 15.59 7.28 5.6845 0 0 1 15.80 47.63 5.6094 -1 1 0 17.29 34.87 5.1296 0 1 1 17.47 4.40 5.0766 0 2 0 17.97 100.00 4.9362 -1 1 1 18.07 4.76 4.9086 -1 0 1 18.46 2.67 4.8063 0 -1 1 19.21 8.03 4.6215 1 1 0 20.52 7.85 4.3290 -1 2 0 21.77 5.61 4.0832 -1 2 1 22.02 6.04 4.0368 -1 -1 1 22.58 46.67 3.9386 0 2 1 24.38 68.90 3.6507 0 -2 1 25.73 14.40 3.4618 1 2 0 25.89 2.82 3.4419 1 -1 1 26.33 9.55 3.3844 0 3 0 27.37 43.16 3.2587 1 1 1 27.39 14.32 3.2557 -1 3 0 27.98 2.91 3.1892 -1 3 1 28.31 21.19 3.1524 -1 -2 1 28.69 3.81 3.1117 -2 1 1 29.44 40.19 3.0340 1 -2 1 29.67 8.80 3.0107 0 3 1 29.80 12.05 2.9980 -2 0 1 30.05 5.03 2.9740 -2 1 0 30.27 42.12 2.9527 -2 2 1 30.77 14.69 2.9062 2 0 0 31.79 8.21 2.8152 0 -3 1 31.91 3.19 2.8047 -2 2 0 32.05 17.81 2.7929 0 1 2 32.08 20.12 2.7897 -1 2 2 33.26 26.12 2.6938 -1 -1 2 33.38 2.34 2.6844 0 -1 2 33.46 42.23 2.6777 1 3 0 33.92 3.47 2.6431 2 1 0 35.01 1.99 2.5628 1 -3 1 35.30 15.78 2.5423 -1 4 0 35.36 3.23 2.5383 0 4 0 35.46 3.96 2.5314 -1 4 1 35.99 9.65 2.4955 -2 3 0 36.40 4.28 2.4681 -2 2 2 36.61 1.27 2.4543 -2 0 2 37.42 23.68 2.4031 0 -2 2 37.69 3.23 2.3865 0 4 1 38.15 5.49 2.3589 -1 -2 2 38.35 6.80 2.3471 1 3 1 38.98 2.53 2.3107 2 2 0 38.99 2.81 2.3098 2 0 1 39.43 4.41 2.2853 1 0 2 39.52 14.97 2.2801 -2 3 2 39.88 4.01 2.2603 -2 4 1 39.99 1.43 2.2546 0 -4 1 40.22 1.01 2.2420 1 -1 2 41.33 5.94 2.1846 2 1 1 41.73 8.07 2.1645 -2 4 0 41.92 1.31 2.1552 1 -4 1 43.09 2.98 2.0991 0 -3 2 43.71 3.31 2.0708 -1 5 1 43.86 1.67 2.0640 1 2 2 44.37 9.18 2.0416 -2 4 2 44.48 1.03 2.0369 -1 -3 2 44.62 1.04 2.0307 0 5 0 45.42 6.44 1.9967 2 3 0 45.44 15.82 1.9959 2 2 1 45.50 1.13 1.9936 -2 -3 1 45.53 3.80 1.9924 -3 3 1 45.68 4.80 1.9860 -3 1 0 46.09 3.92 1.9696 -3 1 2 46.09 2.10 1.9693 0 4 2 46.30 3.30 1.9609 -3 2 0 47.17 1.18 1.9267 -2 1 3 47.42 2.62 1.9172 1 -3 2 47.70 1.14 1.9065 -3 -1 1 47.80 3.72 1.9030 -1 -1 3 48.01 8.03 1.8948 0 0 3 48.12 6.57 1.8908 -3 3 2 48.39 16.07 1.8809 -2 0 3 48.65 6.68 1.8716 1 3 2 48.70 2.83 1.8698 -3 3 0 48.76 3.69 1.8677 0 -5 1 49.23 1.18 1.8507 -1 3 3 49.47 2.60 1.8424 -3 4 1 49.61 2.27 1.8376 0 -1 3 49.97 4.56 1.8253 0 -4 2 51.56 6.76 1.7725 2 -1 2 51.57 3.15 1.7723 2 0 2 51.77 1.26 1.7659 -1 -2 3 52.52 1.91 1.7423 -3 -2 1 52.69 1.51 1.7372 -3 4 0 52.90 1.05 1.7309 2 4 0 52.99 7.41 1.7282 -1 -5 1 53.19 2.26 1.7221 -2 -4 1 53.23 2.42 1.7209 2 -2 2 53.41 1.25 1.7153 0 5 2 53.80 2.02 1.7040 -1 4 3 53.97 3.12 1.6989 1 5 1 54.50 3.29 1.6837 -3 1 3 54.64 3.20 1.6798 -2 6 1 54.83 8.64 1.6743 -3 5 1 55.88 3.21 1.6454 -3 3 3 56.30 1.39 1.6340 1 1 3 57.08 3.07 1.6135 3 1 1 57.12 2.91 1.6124 -1 -3 3 57.74 5.46 1.5967 2 4 1 57.82 3.21 1.5946 -2 6 2 58.50 4.24 1.5777 -4 2 1 58.56 4.37 1.5762 -2 -4 2 58.62 1.27 1.5748 1 2 3 58.79 1.20 1.5707 -4 1 1 58.90 2.16 1.5679 -3 4 3 59.65 1.18 1.5500 -1 5 3 60.17 2.43 1.5379 1 -5 2 60.26 2.24 1.5359 1 6 0 60.61 1.95 1.5279 -4 0 1 60.73 1.23 1.5250 3 -4 1 61.37 2.27 1.5106 -3 6 1 61.52 1.23 1.5072 -1 1 4 61.61 1.35 1.5054 0 6 2 61.68 1.18 1.5038 -2 -5 1 61.90 1.68 1.4990 -4 0 2 61.92 2.33 1.4986 -2 1 4 62.19 1.45 1.4927 -2 2 4 63.22 1.67 1.4708 2 -6 1 64.08 1.81 1.4531 4 0 0 64.21 1.19 1.4505 0 7 0 65.20 1.86 1.4309 -2 7 0 66.14 2.08 1.4128 -1 7 2 66.70 2.16 1.4024 -4 4 0 66.90 2.26 1.3987 2 0 3 67.02 4.13 1.3964 0 2 4 70.07 1.49 1.3428 -4 -2 2 70.16 1.05 1.3415 -3 4 4 70.94 1.93 1.3285 -2 -6 1 72.31 2.01 1.3066 4 -3 1 73.87 1.21 1.2829 1 1 4 73.91 1.00 1.2824 0 4 4 76.05 1.06 1.2515 -4 -2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.