Groutite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080004 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: 10.6970 2.8844 4.5660 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: 36.25863983 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.57 8.40 5.3485 2 0 0 21.16 100.00 4.1994 1 0 1 25.65 10.44 3.4727 2 0 1 31.84 41.47 2.8103 3 0 1 33.51 35.54 2.6742 4 0 0 35.36 16.05 2.5388 2 1 0 36.86 5.48 2.4386 0 1 1 37.84 58.96 2.3776 1 1 1 39.03 19.53 2.3076 4 0 1 39.47 2.59 2.2830 0 0 2 40.40 2.22 2.2327 1 0 2 40.66 7.29 2.2188 2 1 1 45.04 6.69 2.0129 3 1 1 46.30 3.65 1.9611 4 1 0 46.90 4.13 1.9373 5 0 1 50.66 4.35 1.8019 4 1 1 51.24 2.20 1.7828 6 0 0 51.78 11.67 1.7656 1 1 2 52.72 8.24 1.7363 4 0 2 54.02 36.95 1.6976 2 1 2 57.29 25.15 1.6082 5 1 1 57.62 9.04 1.5998 3 1 2 59.19 4.40 1.5611 5 0 2 61.11 12.41 1.5165 6 1 0 62.43 1.81 1.4876 4 1 2 63.56 5.24 1.4639 2 0 3 64.28 6.51 1.4491 7 0 1 64.63 9.00 1.4422 0 2 0 66.55 1.52 1.4051 6 0 2 66.83 3.96 1.3998 3 0 3 68.83 5.39 1.3640 1 2 1 69.88 4.30 1.3461 0 1 3 70.51 1.56 1.3356 1 1 3 72.39 1.14 1.3054 2 1 3 73.86 5.68 1.2831 3 2 1 74.79 4.69 1.2694 4 2 0 75.22 2.10 1.2632 6 1 2 75.49 2.66 1.2593 3 1 3 78.15 2.45 1.2230 4 2 1 78.91 2.40 1.2131 8 1 0 79.76 4.26 1.2024 4 1 3 83.10 1.12 1.1623 7 1 2 83.52 1.76 1.1576 6 0 3 83.58 1.04 1.1568 5 2 1 83.85 2.86 1.1538 8 0 2 85.56 3.28 1.1351 1 0 4 88.04 3.00 1.1094 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.