Manganogrunerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060378 Reece J J, Redfern S A T, Welch M D, Henderson C M B, McCammon C A Physics and Chemistry of Minerals 29 (2002) 562-570 Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles Sample: BM40798, T = 25 C CELL PARAMETERS: 9.6153 18.2653 5.3338 90.000 102.265 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00000 0.08838 0.50000 0.156 15.791 Fe 0.00000 0.08838 0.50000 0.698 15.791 Mg 0.00000 0.08838 0.50000 0.146 15.791 Mn 0.00000 0.17900 0.00000 0.180 25.266 Fe 0.00000 0.17900 0.00000 0.458 25.266 Mg 0.00000 0.17900 0.00000 0.362 25.266 Mn 0.00000 0.00000 0.00000 0.059 83.694 Fe 0.00000 0.00000 0.00000 0.707 83.694 Mg 0.00000 0.00000 0.00000 0.234 83.694 Mn 0.00000 0.24980 0.50000 0.585 221.079 Ca 0.00000 0.24980 0.50000 0.050 221.079 Fe 0.00000 0.24980 0.50000 0.365 221.079 Si 0.28070 0.08450 0.26880 0.953 49.743 Fe 0.28070 0.08450 0.26880 0.047 49.743 Si 0.30280 0.16668 0.78450 1.000 36.320 H 0.21260 0.00000 0.72300 1.000 505.324 O 0.11290 0.08886 0.20560 1.000 45.795 O 0.12280 0.17314 0.71280 1.000 37.899 O 0.11070 0.00000 0.71410 1.000 3.948 O 0.37320 0.24205 0.76670 1.000 61.586 O 0.34870 0.12917 0.05790 1.000 53.691 O 0.34590 0.12103 0.55290 1.000 61.586 O 0.33790 0.00000 0.27290 1.000 71.061 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 16 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 17.85167388 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.68 2.81 9.1327 0 2 0 10.59 100.00 8.3552 1 1 0 19.44 12.14 4.5663 0 4 0 19.61 6.09 4.5267 0 2 1 21.74 1.91 4.0889 1 1 1 22.92 1.24 3.8796 -1 3 1 24.67 7.02 3.6094 -2 2 1 25.79 4.18 3.4546 1 3 1 28.92 5.41 3.0869 3 1 0 30.41 1.25 2.9396 -3 1 1 32.14 2.26 2.7851 3 3 0 32.50 7.12 2.7550 1 5 1 33.49 1.20 2.6754 -3 3 1 34.11 2.20 2.6287 0 6 1 35.67 2.45 2.5170 -2 0 2 40.35 1.03 2.2353 -3 1 2 41.11 1.31 2.1959 2 6 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.