Pharmacolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070517 Ferraris G, Jones D W, Yerkess J Acta Crystallographica B27 (1971) 349-354 Determination of hydrogen atom positions in the crystal structure of pharmacolite, CaHAsO4(H2O)2, by neutron diffraction Locality: Andreasberg, Harz Mts, Lower Saxony, Germany CELL PARAMETERS: 6.0200 15.5100 6.3370 90.000 115.210 90.000 SPACE GROUP: Ia ATOM X Y Z OCCUPANCY ISO(B) Ca 0.26050 0.82620 0.00930 1.000 0.961 As 0.25320 0.32425 -0.01400 1.000 0.679 O 0.53400 0.27860 0.09910 1.000 2.341 O 0.23910 0.37460 0.22600 1.000 2.746 O 0.19410 0.39780 -0.22380 1.000 2.747 O 0.02730 0.25030 -0.11770 1.000 3.437 O 0.14140 0.92570 0.24350 1.000 4.080 O 0.26710 0.94560 0.76850 1.000 1.449 H 0.15120 0.33280 0.30090 1.000 1.260 H 0.15670 0.98800 0.24660 1.000 1.459 H -0.01960 0.91370 0.24590 1.000 1.049 H 0.26430 0.00750 0.78000 1.000 1.726 H 0.25360 0.93480 0.62020 1.000 2.172 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 14 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 19.18438685 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.41 100.00 7.7550 0 2 0 16.48 6.49 5.3777 0 1 1 17.26 25.76 5.1390 1 1 0 20.54 97.06 4.3242 -1 2 1 22.94 5.77 3.8775 0 4 0 23.17 14.74 3.8395 0 3 1 28.70 67.00 3.1104 -1 4 1 28.93 14.27 3.0862 -1 1 2 29.36 44.68 3.0424 1 2 1 30.29 6.50 2.9507 -2 1 1 31.20 5.76 2.8667 0 0 2 32.83 3.94 2.7283 0 5 1 32.89 30.17 2.7233 2 0 0 33.24 10.95 2.6955 1 5 0 33.31 3.31 2.6895 -1 3 2 33.32 31.03 2.6889 0 2 2 34.43 7.96 2.6046 -2 0 2 34.52 1.75 2.5984 -2 3 1 34.70 4.50 2.5850 0 6 0 34.92 1.35 2.5695 2 2 0 35.68 22.01 2.5164 1 4 1 36.39 14.76 2.4691 -2 2 2 38.89 3.75 2.3156 -1 6 1 40.48 10.10 2.2286 2 4 0 40.83 2.01 2.2099 -1 5 2 41.78 1.52 2.1621 -2 4 2 44.48 1.26 2.0367 1 6 1 44.60 9.89 2.0316 -1 2 3 45.26 1.06 2.0036 -2 1 3 46.03 2.17 1.9717 2 3 1 46.86 3.83 1.9388 0 8 0 47.10 9.28 1.9295 -3 2 1 47.35 17.64 1.9198 0 6 2 48.37 1.64 1.8819 -2 3 3 48.56 12.92 1.8749 2 6 0 49.25 13.08 1.8500 -1 4 3 49.69 13.17 1.8348 -2 6 2 50.21 3.19 1.8170 -1 8 1 50.35 1.94 1.8121 -1 7 2 50.62 1.78 1.8032 3 1 0 51.58 10.41 1.7720 -3 4 1 52.03 1.10 1.7575 2 5 1 54.12 4.49 1.6945 -3 2 3 54.17 1.76 1.6930 -2 5 3 54.89 3.61 1.6726 1 8 1 55.57 1.80 1.6538 2 0 2 56.37 1.77 1.6323 -1 6 3 56.93 3.29 1.6174 2 2 2 57.38 4.19 1.6060 0 8 2 58.22 5.55 1.5848 -3 4 3 58.43 5.47 1.5794 2 8 0 58.63 5.91 1.5746 -2 0 4 58.84 2.57 1.5695 1 2 3 59.43 4.43 1.5552 -2 8 2 59.45 2.96 1.5548 1 7 2 59.59 1.45 1.5514 -1 1 4 59.95 2.78 1.5431 -2 2 4 60.91 4.58 1.5210 3 2 1 61.73 2.69 1.5028 -4 0 2 62.48 4.30 1.4865 -1 10 1 62.73 5.34 1.4811 1 4 3 63.00 2.32 1.4753 -4 2 2 63.44 1.77 1.4663 -3 7 2 64.73 4.47 1.4401 3 4 1 65.07 2.94 1.4334 0 0 4 65.45 1.20 1.4261 -1 8 3 66.59 5.31 1.4043 1 10 1 67.20 4.75 1.3931 2 6 2 67.40 1.25 1.3894 -3 8 1 68.97 2.95 1.3617 4 0 0 69.96 2.31 1.3448 -2 6 4 69.98 1.07 1.3444 0 4 4 70.17 1.67 1.3411 4 2 0 72.59 1.46 1.3023 -4 0 4 72.79 2.71 1.2992 -4 6 2 73.17 1.53 1.2935 -3 8 3 75.57 2.05 1.2582 2 8 2 75.84 1.09 1.2545 -1 12 1 75.90 2.21 1.2535 0 6 4 76.25 2.58 1.2487 -1 10 3 77.23 1.14 1.2352 1 8 3 78.09 2.49 1.2238 -3 10 1 78.21 1.33 1.2223 -2 8 4 78.34 1.78 1.2205 -3 2 5 78.56 1.91 1.2176 -1 2 5 79.57 1.81 1.2047 4 6 0 80.94 1.66 1.1878 -4 8 2 81.73 1.62 1.1783 0 12 2 81.79 1.66 1.1775 -3 4 5 82.01 1.58 1.1750 -1 4 5 83.03 2.37 1.1631 -4 6 4 83.50 1.84 1.1578 -2 12 2 83.59 2.57 1.1567 -3 10 3 83.96 1.56 1.1526 0 8 4 85.40 1.06 1.1368 -5 -4 3 87.53 1.91 1.1145 1 10 3 89.32 1.60 1.0968 3 10 1 89.90 1.33 1.0912 2 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.