Spangolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080023 Hawthorne F C, Kimata M, Eby R K American Mineralogist 78 (1993) 649-652 The crystal structure of spangolite, a complex copper sulfate sheet mineral CELL PARAMETERS: 8.2760 8.2760 14.3560 90.000 90.000 120.000 SPACE GROUP: P31c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.09150 0.46490 0.00000 1.000 1.161 Cu 0.79790 0.04050 -0.01320 1.000 1.082 S 0.00000 0.00000 -0.22460 1.000 2.234 Cl 0.33333 0.66667 0.14950 1.000 2.732 Al 0.66667 0.33333 -0.01430 1.000 0.963 O 0.18350 0.03460 -0.25930 1.000 4.501 O 0.00000 0.00000 -0.12170 1.000 1.674 Oh 0.80860 0.24920 -0.08300 1.000 1.184 Oh 0.52830 0.41210 0.05840 1.000 1.129 Oh 0.29620 0.45170 -0.06180 1.000 1.248 Oh 0.03640 0.21760 0.04840 1.000 1.105 OH 0.55200 0.00710 0.25500 0.500 3.719 OH 0.64400 0.09700 0.25000 0.500 3.719 H 0.81000 0.25000 0.85000 1.000 0.947 H 0.53000 0.41000 0.13000 1.000 0.947 H 0.30000 0.45000 0.87000 1.000 0.947 H 0.04000 0.22000 0.12000 1.000 0.947 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 59.25907138 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.33 100.00 7.1780 0 0 2 12.35 5.44 7.1672 1 0 0 13.81 2.78 6.4125 1 0 1 17.49 3.01 5.0718 1 0 2 24.81 24.37 3.5890 0 0 4 24.84 1.27 3.5850 2 -1 2 24.84 5.36 3.5850 1 1 2 24.85 1.13 3.5836 2 0 0 27.80 2.42 3.2091 1 0 4 33.04 2.47 2.7113 1 1 4 33.07 5.28 2.7090 2 1 0 33.63 1.48 2.6653 1 0 5 33.67 13.37 2.6620 2 1 1 33.67 1.62 2.6620 3 -1 1 35.40 2.93 2.5359 2 0 4 35.42 4.29 2.5345 3 -1 2 35.42 25.45 2.5345 2 1 2 37.59 1.70 2.3927 0 0 6 38.18 13.18 2.3574 2 1 3 38.18 4.56 2.3574 3 -1 3 41.78 8.08 2.1622 2 1 4 41.78 3.71 2.1622 3 -1 4 45.63 1.02 1.9881 2 2 2 46.07 2.06 1.9704 3 -1 5 46.07 8.06 1.9704 2 1 5 50.88 1.49 1.7945 0 0 8 50.92 7.28 1.7933 2 1 6 50.92 4.78 1.7933 3 -1 6 51.39 1.28 1.7780 4 0 1 56.26 2.82 1.6351 2 1 7 56.26 1.55 1.6351 3 -1 7 59.06 4.67 1.5640 4 1 0 59.45 3.23 1.5548 5 -1 1 59.45 3.42 1.5548 4 1 1 60.59 1.42 1.5282 5 -1 2 60.59 1.64 1.5282 4 1 2 62.04 1.42 1.4960 2 1 8 62.04 2.77 1.4960 3 -1 8 62.47 2.30 1.4866 5 -1 3 62.47 1.58 1.4866 4 1 3 65.05 1.11 1.4338 5 -1 4 65.05 1.38 1.4338 4 1 4 68.23 1.57 1.3745 2 1 9 69.74 1.37 1.3485 6 -2 1 70.79 1.40 1.3310 6 -2 2 72.53 1.33 1.3033 6 -2 3 74.85 1.56 1.2685 3 -1 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.