Pharmacolite 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 _database_code_amcsd 0009386 CELL PARAMETERS: 5.9745 15.4340 6.2797 90.000 114.830 90.000 SPACE GROUP: Ia X-RAY WAVELENGTH: 1.541838 Cell Volume: 525.525 Density (g/cm3): 2.730 MAX. ABS. INTENSITY / VOLUME**2: 19.69465327 RIR: 2.349 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 11.47 100.00 7.7170 0 2 0 2 16.58 6.48 5.3463 0 1 1 2 17.33 25.77 5.1157 1 1 0 2 20.72 96.03 4.2869 -1 2 1 2 23.05 5.76 3.8585 0 4 0 2 23.29 14.70 3.8189 0 3 1 2 28.90 66.45 3.0891 -1 4 1 2 29.21 14.04 3.0570 -1 1 2 2 29.46 44.76 3.0321 1 2 1 2 30.54 6.41 2.9275 -2 1 1 2 31.39 5.74 2.8496 0 0 2 1 33.00 3.93 2.7143 0 5 1 2 33.04 30.10 2.7111 2 0 0 1 33.40 10.91 2.6826 1 5 0 2 33.52 30.81 2.6732 0 2 2 2 33.60 3.26 2.6670 -1 3 2 2 34.78 1.74 2.5797 -2 3 1 2 34.80 7.83 2.5778 -2 0 2 1 34.88 4.49 2.5723 0 6 0 2 35.08 1.35 2.5578 2 2 0 2 35.82 22.01 2.5067 1 4 1 2 36.76 14.47 2.4450 -2 2 2 2 39.14 3.72 2.3017 -1 6 1 2 40.67 10.06 2.2183 2 4 0 2 41.14 1.97 2.1939 -1 5 2 2 42.16 1.50 2.1434 -2 4 2 2 44.68 1.25 2.0282 1 6 1 2 44.99 9.73 2.0147 -1 2 3 2 45.75 1.02 1.9831 -2 1 3 2 46.20 2.18 1.9650 2 3 1 2 47.11 3.82 1.9293 0 8 0 2 47.43 9.18 1.9168 -3 2 1 2 47.62 17.52 1.9094 0 6 2 2 48.80 12.86 1.8660 2 6 0 2 48.86 1.61 1.8639 -2 3 3 2 49.66 12.87 1.8358 -1 4 3 2 50.10 12.96 1.8208 -2 6 2 2 50.51 3.16 1.8069 -1 8 1 2 50.71 1.92 1.8004 -1 7 2 2 50.87 1.78 1.7951 3 1 0 2 51.93 10.29 1.7608 -3 4 1 2 52.24 1.10 1.7510 2 5 1 2 54.69 1.72 1.6783 -2 5 3 2 54.72 4.39 1.6774 -3 2 3 2 55.16 3.59 1.6652 1 8 1 2 55.76 1.80 1.6486 2 0 2 1 56.80 1.74 1.6207 -1 6 3 2 57.13 3.29 1.6123 2 2 2 2 57.71 4.16 1.5976 0 8 2 2 58.74 5.44 1.5719 2 8 0 2 58.82 5.43 1.5698 -3 4 3 2 59.11 2.56 1.5628 1 2 3 2 59.26 5.75 1.5594 -2 0 4 1 59.73 2.94 1.5482 1 7 2 2 59.88 4.37 1.5446 -2 8 2 2 60.11 1.43 1.5392 -1 1 4 2 60.58 2.71 1.5285 -2 2 4 2 61.14 4.57 1.5158 3 2 1 2 62.28 2.64 1.4908 -4 0 2 1 62.85 4.27 1.4786 -1 10 1 2 63.03 5.32 1.4747 1 4 3 2 63.56 2.27 1.4637 -4 2 2 2 63.95 1.74 1.4557 -3 7 2 2 64.99 4.47 1.4350 3 4 1 2 65.51 2.91 1.4248 0 0 4 1 65.93 1.19 1.4167 -1 8 3 2 66.94 5.28 1.3978 1 10 1 2 67.48 4.74 1.3880 2 6 2 2 67.85 1.24 1.3814 -3 8 1 2 69.32 2.93 1.3556 4 0 0 1 70.45 1.06 1.3366 0 4 4 2 70.54 1.66 1.3351 4 2 0 2 70.64 2.27 1.3335 -2 6 4 2 73.41 2.67 1.2898 -4 6 2 2 73.47 1.43 1.2889 -4 0 4 1 73.85 1.50 1.2832 -3 8 3 2 75.92 2.05 1.2533 2 8 2 2 76.31 1.08 1.2479 -1 12 1 2 76.42 2.19 1.2464 0 6 4 2 76.81 2.56 1.2410 -1 10 3 2 77.65 1.13 1.2297 1 8 3 2 78.61 2.47 1.2170 -3 10 1 2 78.94 1.31 1.2128 -2 8 4 2 79.27 1.88 1.2086 -1 2 5 2 79.29 1.74 1.2083 -3 2 5 2 80.01 1.81 1.1992 4 6 0 2 81.61 1.64 1.1796 -4 8 2 2 82.24 1.61 1.1723 0 12 2 2 82.74 1.57 1.1664 -1 4 5 2 82.76 1.63 1.1662 -3 4 5 2 83.98 2.32 1.1523 -4 6 4 2 84.11 1.82 1.1509 -2 12 2 2 84.35 2.54 1.1483 -3 10 3 2 84.54 1.55 1.1461 0 8 4 2 88.03 1.91 1.1094 1 10 3 2 89.79 1.61 1.0922 3 10 1 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.