Ajoite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120018 Pluth J J, Smith J V Proceedings of the National Academy of Sciences 99 (2002) 11002-11005 Arizona porphyry copper/hydrothermal deposits II: Crystal structure of ajoite, (K+Na)3Cu20Al3Si29O76(OH)16*~8H2O _database_code_amcsd 0015331 CELL PARAMETERS: 13.6317 13.6660 14.5070 110.769 107.203 105.546 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) K 0.49550 -0.02690 0.00010 0.500 30.004 Cu 0.09050 0.21490 0.47950 1.000 4.737 Cu 0.29170 0.16630 0.48210 1.000 4.737 Cu -0.31230 0.31370 0.47390 1.000 5.527 Cu -0.11170 0.26330 0.47390 1.000 5.527 Cu 0.69370 0.06740 0.48700 1.000 5.527 Cu -0.51220 0.36180 0.47790 1.000 6.317 Cu 0.49040 0.11430 0.48140 1.000 3.948 Cu 0.89850 0.02360 0.49710 1.000 4.737 Cu 0.09480 0.46630 0.49170 1.000 6.317 Cu 0.28950 0.41060 0.48110 1.000 6.317 Si 0.66430 0.39500 0.70060 1.000 3.948 Si 0.07010 0.30640 0.70350 1.000 3.948 Si 0.46190 0.44260 0.70310 1.000 5.527 Si 0.27480 0.26040 0.70580 1.000 3.948 Si -0.07130 0.46670 0.28730 1.000 4.737 Si 0.12960 0.41920 0.27410 1.000 6.317 Si 0.67190 0.17730 0.71180 1.000 3.948 Si 0.71000 -0.05240 0.26410 1.000 5.527 Si 0.50060 -0.01030 0.25540 1.000 4.737 Si 0.88380 0.14240 0.72230 1.000 4.737 Si -0.27350 0.26590 0.25520 1.000 5.527 Si -0.22130 0.06020 0.13400 0.500 7.896 Al -0.22130 0.06020 0.13400 0.500 7.896 Si 0.89410 0.02920 0.87080 0.750 7.106 Al 0.89410 0.02920 0.87080 0.250 7.106 Si 0.34200 0.07630 0.13320 0.500 8.685 Al 0.34200 0.07630 0.13320 0.500 8.685 Si 0.00950 0.15940 0.12630 0.750 7.896 Al 0.00950 0.15940 0.12630 0.250 7.896 Si -0.47460 0.31710 0.26250 1.000 5.527 O 0.00640 0.23500 0.57070 1.000 4.737 O 0.20930 0.18670 0.57370 1.000 4.737 O 0.61270 0.09640 0.57950 1.000 6.317 O 0.77540 0.03770 0.39510 1.000 7.106 OH 0.37840 0.15110 0.39790 1.000 9.475 O 0.56750 0.08190 0.38520 1.000 7.106 OH 0.40620 0.13260 0.57170 1.000 7.896 OH 0.18120 0.20640 0.39880 1.000 8.685 O -0.22840 0.29680 0.38300 1.000 11.054 OH 0.98500 0.00410 0.41130 1.000 11.054 OH -0.01520 0.26240 0.40040 1.000 8.685 O 0.82030 0.05660 0.59210 1.000 6.317 O -0.42520 0.35290 0.39140 1.000 8.685 OH 0.20840 0.42870 0.57340 1.000 8.685 O -0.00920 0.52020 0.41870 1.000 6.317 O 0.60690 0.33240 0.56780 1.000 6.317 O 0.40660 0.37960 0.57110 1.000 5.527 OH 0.79720 0.27250 0.55540 1.000 8.685 O 0.18160 0.46010 0.40410 1.000 8.685 O 0.58890 0.45000 0.75000 1.000 10.264 O 0.21090 0.50350 0.24670 1.000 12.633 O 0.99440 0.25410 0.75610 1.000 11.844 O -0.19070 0.36070 0.23710 1.000 12.633 O 0.79990 0.19100 0.76360 1.000 11.844 O 0.67780 0.30470 0.74520 1.000 11.844 O 0.29690 0.02720 -0.00060 1.000 15.791 O -0.09350 0.55950 0.25130 1.000 12.633 O 0.92700 0.08200 0.79270 1.000 14.212 O 0.68960 -0.18360 0.24020 1.000 11.844 O -0.28870 0.14100 0.17640 1.000 13.423 O -0.46900 0.42870 0.24490 1.000 12.633 O -0.39630 0.26890 0.21130 1.000 9.475 O 0.00730 0.42470 0.23350 1.000 12.633 O 0.93200 -0.07560 0.85100 1.000 23.687 O 0.39840 -0.12380 0.23250 1.000 11.054 O 0.11200 0.29120 0.20010 1.000 15.002 O 0.44890 0.04170 0.17930 1.000 9.475 O -0.09010 0.14850 0.16990 1.000 15.002 O 0.38870 0.37130 0.74660 1.000 11.054 O 0.78080 -0.01870 0.20020 1.000 12.633 O 0.58470 -0.05570 0.21260 1.000 9.475 O 0.96060 0.13150 0.99710 1.000 18.950 O 0.19180 0.30380 0.75180 1.000 11.054 O -0.60460 0.22170 0.19340 1.000 13.423 O 0.75620 -0.02530 0.82910 1.000 15.002 OH -0.62110 0.40540 0.39880 1.000 11.054 Wa 0.24620 0.24480 -0.00390 1.000 57.638 Wa 0.10590 0.31560 -0.00310 1.000 48.164 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 89.98852662 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.23 100.00 12.2214 0 0 1 7.61 4.00 11.6112 0 1 0 7.64 3.60 11.5716 0 -1 1 14.50 1.30 6.1107 0 0 2 19.61 1.13 4.5266 -3 1 1 21.82 4.75 4.0738 0 0 3 26.38 1.57 3.3786 0 1 3 26.43 1.28 3.3717 0 -1 4 29.23 3.40 3.0553 0 0 4 29.87 4.21 2.9914 -1 -4 2 29.99 1.31 2.9794 -1 -4 3 31.54 5.48 2.8370 -1 -4 1 33.51 1.23 2.6742 4 -4 1 34.76 1.90 2.5809 1 4 0 35.61 2.27 2.5210 4 -4 2 36.58 2.43 2.4568 -5 0 4 39.08 1.58 2.3049 4 -4 3 39.91 1.49 2.2591 -5 0 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.