Manganite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070269 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 Note: Uiso corrected CELL PARAMETERS: 5.3060 5.2580 5.3030 90.000 114.130 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Mn -0.23684 0.01033 0.75464 1.000 0.497 O 0.87520 0.12560 0.12060 1.000 0.482 O 0.37490 0.12380 0.62790 1.000 0.655 H 0.28400 0.02700 0.72500 1.000 2.290 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 50.73502910 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 26.23 100.00 3.3977 -1 1 1 34.10 26.50 2.6290 0 2 0 35.50 13.75 2.5286 1 1 1 37.13 20.21 2.4212 2 0 0 37.15 20.48 2.4198 0 0 2 39.82 10.45 2.2638 -1 2 1 40.53 2.95 2.2260 -2 0 2 41.04 5.02 2.1992 2 1 0 41.06 4.65 2.1982 0 1 2 51.30 13.91 1.7810 2 2 0 51.32 14.26 1.7804 0 2 2 53.97 11.74 1.6988 -2 2 2 54.94 19.75 1.6713 -3 1 1 54.97 20.36 1.6704 -1 1 3 56.42 9.52 1.6308 -1 3 1 61.96 12.54 1.4978 1 3 1 64.64 6.77 1.4420 2 0 2 65.34 5.74 1.4282 -3 1 3 71.00 4.07 1.3276 3 1 1 71.02 4.31 1.3272 1 1 3 71.48 2.07 1.3199 -4 0 2 71.52 2.25 1.3192 -2 0 4 75.14 3.52 1.2643 2 2 2 76.67 1.39 1.2428 -3 3 1 76.70 1.49 1.2425 -1 3 3 81.62 2.60 1.1796 -4 2 2 81.66 2.79 1.1791 -2 2 4 83.72 2.41 1.1552 2 4 0 83.74 2.49 1.1551 0 4 2 85.80 2.31 1.1326 -3 3 3 85.86 4.82 1.1319 -2 4 2 87.68 2.31 1.1130 -4 0 4 89.03 1.96 1.0996 4 2 0 89.08 2.16 1.0991 0 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.