Shigaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080090 Cooper M A, Hawthorne F C The Canadian Mineralogist 34 (1996) 91-97 The crystal structure of shigaite, [AlMn2(OH)6]3(SO4)2Na(H2O)6{H2O}6, a hydrotalcite-group mineral CELL PARAMETERS: 9.5140 9.5140 33.0900 90.000 90.000 120.000 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) Mn -0.00110 0.33360 0.16671 1.000 1.027 Al 0.00000 0.00000 0.16475 1.000 0.595 Al 0.33333 0.66667 0.16667 1.000 0.647 Na 0.00000 0.00000 0.00000 1.000 2.621 S 0.66667 0.33333 0.03822 1.000 1.435 H 0.58400 0.15600 0.10820 1.000 1.579 H 0.19300 0.10900 0.10520 1.000 1.579 H 0.19700 0.47500 0.10870 1.000 1.579 H 0.17200 0.50700 0.03500 1.000 5.527 H 0.00400 0.39400 0.05400 1.000 5.527 H 0.17200 0.26200 0.05500 1.000 5.527 H 0.32000 0.24200 0.04500 1.000 5.527 O 0.33333 0.66667 0.00630 1.000 2.111 O 0.61440 0.16900 0.05350 1.000 2.335 Oh 0.57050 0.13730 0.13740 1.000 0.786 Oh 0.19790 0.09840 0.13460 1.000 0.862 Oh 0.23360 0.46980 0.13610 1.000 0.890 O 0.11800 0.42360 0.05560 1.000 2.535 O 0.20360 0.17940 0.05010 1.000 2.485 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 30 MAX. ABS. INTENSITY / VOLUME**2: 31.41583222 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.01 / 8.03 100.00 / 50.00 11.0300 0 0 3 11.99 / 12.02 3.08 / 1.54 7.3754 0 1 2 15.16 / 15.20 1.41 / 0.70 5.8378 1 0 4 16.06 / 16.10 28.83 / 14.41 5.5150 0 0 6 17.17 / 17.21 2.30 / 1.15 5.1597 0 1 5 18.64 / 18.68 2.73 / 1.36 4.7570 1 1 0 20.31 / 20.36 6.24 / 3.12 4.3681 2 -1 3 20.31 / 20.36 4.96 / 2.48 4.3681 1 1 3 21.66 / 21.71 1.52 / 0.76 4.1002 1 0 7 22.22 / 22.27 1.54 / 0.77 3.9976 2 0 2 24.19 / 24.25 21.56 / 10.78 3.6767 0 0 9 25.45 / 25.51 1.42 / 0.71 3.4974 2 0 5 29.15 / 29.23 4.03 / 2.01 3.0604 -1 3 2 30.71 / 30.79 1.35 / 0.67 2.9091 1 1 9 31.73 / 31.81 1.36 / 0.68 2.8178 -1 3 5 32.58 / 32.66 7.35 / 3.68 2.7465 3 0 0 33.60 / 33.69 12.49 / 6.24 2.6651 0 3 3 34.46 / 34.55 2.36 / 1.18 2.6006 2 1 7 36.52 / 36.61 16.90 / 8.45 2.4585 0 3 6 36.52 / 36.61 4.14 / 2.07 2.4585 3 0 6 38.69 / 38.79 2.57 / 1.29 2.3251 2 2 3 40.98 / 41.09 13.13 / 6.57 2.2003 0 3 9 46.64 / 46.76 12.03 / 6.02 1.9459 0 3 12 46.64 / 46.76 2.05 / 1.03 1.9459 3 0 12 49.54 / 49.68 1.07 / 0.54 1.8383 0 0 18 51.45 / 51.59 1.37 / 0.68 1.7746 5 -1 3 51.45 / 51.59 1.71 / 0.85 1.7746 4 1 3 53.21 / 53.36 3.71 / 1.86 1.7199 0 3 15 53.21 / 53.36 4.56 / 2.28 1.7199 3 0 15 58.13 / 58.29 4.94 / 2.47 1.5857 3 3 0 58.78 / 58.94 3.06 / 1.53 1.5695 6 -3 3 58.78 / 58.94 2.38 / 1.19 1.5695 3 3 3 60.56 / 60.72 1.85 / 0.92 1.5277 0 3 18 60.56 / 60.72 2.55 / 1.28 1.5277 3 0 18 60.72 / 60.89 2.46 / 1.23 1.5239 6 -3 6 60.72 / 60.89 3.01 / 1.51 1.5239 3 3 6 68.24 / 68.43 1.07 / 0.54 1.3732 6 0 0 68.61 / 68.80 1.72 / 0.86 1.3667 3 0 21 70.63 / 70.83 1.79 / 0.89 1.3325 6 0 6 73.56 / 73.78 1.52 / 0.76 1.2864 6 0 9 77.38 / 77.61 1.98 / 0.99 1.2322 3 0 24 82.71 / 82.96 1.03 / 0.51 1.1658 6 0 15 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.