Wickenburgite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060048 Lam A E, Groat L A The Canadian Mineralogist 32 (1994) 525-532 The crystal structure of wickenburgite, Pb3CaAl[AlSi10O27](H2O)3, a sheet structure Sample: UBC refinement CELL PARAMETERS: 8.5371 8.5371 20.1460 90.000 90.000 120.000 SPACE GROUP: P31c ATOM X Y Z OCCUPANCY ISO(B) Pb 0.29190 0.25860 0.00000 1.000 0.947 Ca 0.00000 0.00000 0.14650 1.000 1.737 Al 0.66667 0.33333 0.48520 0.970 0.790 Fe 0.66667 0.33333 0.48520 0.030 0.790 Al 0.33333 0.66667 0.36780 1.000 0.316 Si 0.66667 0.33333 0.13390 1.000 1.026 Si 0.00000 0.00000 0.37310 1.000 1.263 Si 0.66667 0.33333 0.28890 1.000 1.026 Si 0.33333 0.66667 0.20220 1.000 1.263 Si 0.38710 0.05910 0.37820 1.000 1.421 Si 0.06180 0.41210 0.09820 1.000 1.500 O 0.33333 0.66667 0.28000 1.000 1.421 O 0.66667 0.33333 0.21400 1.000 2.685 O 0.00000 0.00000 0.45600 1.000 3.237 O 0.14500 0.50100 0.17200 1.000 2.053 O 0.48900 0.15600 0.10700 1.000 1.895 O 0.51200 0.13700 0.31600 1.000 1.816 O 0.13400 0.57100 0.04300 1.000 1.579 O 0.19700 0.03500 0.34600 1.000 2.842 O 0.08700 0.24100 0.07500 1.000 1.895 H 0.22900 0.19700 0.22100 1.000 3.553 O 0.45300 0.21400 0.43500 1.000 1.184 O 0.50500 0.64400 0.40000 1.000 0.869 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 18 MAX. ABS. INTENSITY / VOLUME**2: 107.4134264 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.78 100.00 10.0730 0 0 2 11.97 1.46 7.3933 1 0 0 14.86 11.34 5.9602 1 0 2 17.61 3.60 5.0365 0 0 4 20.81 4.87 4.2685 1 1 0 21.35 1.46 4.1625 1 0 4 22.62 24.81 3.9302 1 1 2 22.62 27.53 3.9302 2 -1 2 24.07 1.56 3.6967 2 0 0 24.48 1.20 3.6360 2 0 1 25.67 3.57 3.4704 2 0 2 26.55 6.35 3.3577 0 0 6 27.39 31.06 3.2564 1 1 4 27.39 18.98 3.2564 2 -1 4 27.54 5.86 3.2384 2 0 3 29.21 2.70 3.0572 1 0 6 29.98 7.22 2.9801 2 0 4 32.03 10.99 2.7944 2 1 0 32.34 2.39 2.7679 3 -1 1 32.34 1.90 2.7679 2 1 1 32.88 6.25 2.7239 2 0 5 33.27 5.92 2.6927 3 -1 2 33.27 6.56 2.6927 2 1 2 33.97 10.72 2.6391 1 1 6 33.97 7.00 2.6391 2 -1 6 35.65 3.87 2.5182 0 0 8 36.14 1.54 2.4855 2 0 6 36.46 7.77 2.4644 3 0 0 36.78 2.78 2.4435 3 -1 4 36.78 7.95 2.4435 2 1 4 37.57 3.68 2.3938 3 0 2 37.74 1.29 2.3838 1 0 8 38.93 1.01 2.3136 3 0 3 40.76 2.68 2.2136 3 0 4 41.64 2.65 2.1689 1 1 8 41.64 4.74 2.1689 2 -1 8 42.07 2.11 2.1479 3 -1 6 42.07 3.95 2.1479 2 1 6 42.35 2.25 2.1343 2 2 0 43.34 1.13 2.0879 4 -2 2 43.34 1.39 2.0879 2 2 2 44.17 2.22 2.0505 3 1 0 44.41 2.74 2.0400 3 1 1 44.41 2.84 2.0400 4 -1 1 45.00 2.37 2.0146 0 0 10 45.12 2.29 2.0093 3 1 2 45.12 1.87 2.0093 4 -1 2 45.66 3.95 1.9867 3 0 6 46.29 1.80 1.9612 3 1 3 46.29 2.08 1.9612 4 -1 3 47.90 1.42 1.8992 4 -1 4 48.67 3.11 1.8707 3 -1 8 48.67 1.85 1.8707 2 1 8 49.30 1.19 1.8483 4 0 0 50.07 1.98 1.8219 1 1 10 50.07 2.53 1.8219 2 -1 10 50.18 4.22 1.8180 4 0 2 51.91 5.11 1.7613 3 0 8 52.27 1.53 1.7500 3 1 6 52.27 1.48 1.7500 4 -1 6 52.76 3.54 1.7352 4 0 4 54.07 2.16 1.6961 3 2 0 54.89 1.88 1.6726 5 -2 2 54.89 2.48 1.6726 3 2 2 54.98 1.13 1.6700 3 1 7 54.98 1.14 1.6700 4 -1 7 55.91 1.14 1.6445 5 -2 3 55.91 1.29 1.6445 3 2 3 56.30 2.41 1.6342 3 -1 10 56.30 2.23 1.6342 2 1 10 56.86 2.88 1.6192 4 0 6 57.32 2.56 1.6074 3 2 4 57.32 2.28 1.6074 5 -2 4 58.00 1.28 1.5901 3 1 8 59.09 1.29 1.5633 3 2 5 59.09 1.43 1.5633 5 -2 5 59.13 2.47 1.5623 1 1 12 59.13 1.65 1.5623 2 -1 12 59.24 2.09 1.5598 3 0 10 61.22 1.66 1.5139 3 2 6 61.22 1.48 1.5139 5 -2 6 61.31 1.33 1.5120 3 1 9 62.31 1.72 1.4901 4 0 8 64.53 1.08 1.4441 5 0 3 66.46 1.13 1.4068 3 2 8 66.46 1.46 1.4068 5 -2 8 67.47 1.60 1.3881 5 0 5 68.85 1.35 1.3636 1 1 14 70.98 1.56 1.3279 5 1 0 71.69 1.10 1.3165 5 1 2 72.90 1.11 1.2975 5 -2 10 73.80 1.11 1.2840 6 -1 4 76.68 1.13 1.2427 4 0 12 76.69 1.05 1.2427 3 0 14 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.