Groutite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070583 Kohler T, Armbruster T, Libowitzky E Journal of Solid State Chemistry 133 (1997) 486-500 Hydrogen bonding and Jahn-Teller distortion in groutite, alpha-MnOOH, and manganite, gamma-MnOOH, and their relations to the manganese dioxides ramsdellite and pyrolusite Locality: Nchwaning Mine, Kalahari manganese field, Republic of South Africa CELL PARAMETERS: 10.6820 2.8705 4.5550 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Mn 0.14014 0.25000 -0.05014 1.000 0.486 O -0.18652 0.25000 0.29890 1.000 0.584 O -0.07017 0.25000 -0.19470 1.000 0.584 H -0.09900 0.25000 0.64100 1.000 3.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 2 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 36.68139745 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.60 8.42 5.3410 2 0 0 21.20 100.00 4.1900 1 0 1 25.70 10.45 3.4658 2 0 1 31.90 41.50 2.8053 3 0 1 33.56 35.59 2.6705 4 0 0 35.50 15.97 2.5285 2 1 0 37.02 5.44 2.4285 0 1 1 38.00 58.55 2.3681 1 1 1 39.10 19.52 2.3038 4 0 1 39.57 2.59 2.2775 0 0 2 40.50 2.21 2.2274 1 0 2 40.82 7.22 2.2107 2 1 1 45.19 6.66 2.0063 3 1 1 46.44 3.63 1.9552 4 1 0 46.98 4.13 1.9342 5 0 1 50.82 4.33 1.7967 4 1 1 51.32 2.20 1.7803 6 0 0 51.96 11.59 1.7598 1 1 2 52.83 8.23 1.7329 4 0 2 54.20 36.70 1.6922 2 1 2 57.45 25.03 1.6040 5 1 1 57.80 8.99 1.5951 3 1 2 59.31 4.39 1.5582 5 0 2 61.27 12.36 1.5130 6 1 0 62.62 1.80 1.4835 4 1 2 63.72 5.22 1.4605 2 0 3 64.39 6.51 1.4470 7 0 1 64.98 8.86 1.4353 0 2 0 66.68 1.51 1.4026 6 0 2 67.01 3.95 1.3967 3 0 3 69.19 5.32 1.3578 1 2 1 70.11 4.27 1.3421 0 1 3 70.75 1.55 1.3317 1 1 3 72.63 1.13 1.3017 2 1 3 74.22 5.62 1.2777 3 2 1 75.15 4.64 1.2642 4 2 0 75.43 2.10 1.2602 6 1 2 75.74 2.64 1.2559 3 1 3 78.52 2.42 1.2182 4 2 1 79.10 2.40 1.2107 8 1 0 80.01 4.24 1.1992 4 1 3 83.33 1.12 1.1597 7 1 2 83.72 1.76 1.1553 6 0 3 83.96 1.04 1.1526 5 2 1 84.02 2.86 1.1519 8 0 2 85.82 3.27 1.1323 1 0 4 88.44 2.98 1.1054 4 2 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.