Rhodonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040041 Nelson W R, Griffen D T American Mineralogist 90 (2005) 969-983 Crystal chemistry of Zn-rich rhodonite ("fowlerite") Sample: 15-4029 Note: this is a plausible typical cation distribution for rhodonite CELL PARAMETERS: 9.8960 10.5280 12.2130 108.740 103.950 82.030 SPACE GROUP: C-1 ATOM X Y Z OCCUPANCY ISO(B) Mn -0.00119 0.03115 0.14686 0.871 0.576 Fe -0.00119 0.03115 0.14686 0.080 0.576 Ca -0.00119 0.03115 0.14686 0.050 0.576 Mn 0.00090 0.12570 0.44400 0.871 0.561 Fe 0.00090 0.12570 0.44400 0.080 0.561 Ca 0.00090 0.12570 0.44400 0.050 0.561 Mn 0.01673 0.20471 0.72902 0.871 0.600 Ca 0.01673 0.20471 0.72902 0.100 0.600 Fe 0.01673 0.20471 0.72902 0.080 0.600 Mn 0.06622 0.26336 0.02146 0.822 0.876 Mg 0.06622 0.26336 0.02146 0.100 0.876 Fe 0.06622 0.26336 0.02146 0.080 0.876 Zn 0.06622 0.26336 0.02146 0.005 0.876 Mn 0.99400 0.35950 0.30700 0.857 0.742 Ca 0.99400 0.35950 0.30700 0.100 0.742 Fe 0.99400 0.35950 0.30700 0.080 0.742 Si 0.20494 0.44933 0.91094 1.000 0.450 Si 0.21318 0.36657 0.65330 1.000 0.411 Si 0.21805 0.58031 0.52835 1.000 0.418 Si 0.21443 0.50584 0.25906 1.000 0.458 Si 0.20289 0.70043 0.12364 1.000 0.490 O 0.12770 0.07220 0.03990 1.000 0.655 O 0.11920 0.15750 0.32280 1.000 0.600 O 0.11320 0.92310 0.43660 1.000 0.663 O 0.11910 0.01370 0.73290 1.000 0.647 O 0.13280 0.79050 0.85290 1.000 0.655 O 0.09570 0.83180 0.12820 1.000 0.726 O 0.12980 0.32000 0.90130 1.000 0.790 O 0.12570 0.23640 0.60970 1.000 0.687 O 0.13190 0.71300 0.58670 1.000 0.790 O 0.12650 0.38060 0.18010 1.000 0.813 O 0.17050 0.46810 0.77750 1.000 0.655 O 0.15920 0.46050 0.56390 1.000 0.679 O 0.16680 0.53490 0.38500 1.000 0.695 O 0.15730 0.64250 0.21990 1.000 0.624 O 0.14600 0.59050 0.99470 1.000 0.719 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 9 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 11.58624278 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.39 5.36 7.1433 1 1 0 13.25 10.98 6.6827 -1 1 0 15.67 1.28 5.6544 0 0 2 18.52 22.55 4.7914 2 0 0 19.93 1.90 4.4543 0 -2 2 21.13 2.33 4.2039 -1 1 2 21.56 4.56 4.1208 0 2 1 23.16 4.81 3.8397 -2 -2 1 23.41 5.33 3.7998 1 1 2 24.03 1.32 3.7037 -2 -2 2 24.93 12.40 3.5716 2 2 0 26.07 8.50 3.4174 -1 -3 1 26.63 8.84 3.3475 -1 -3 2 26.68 9.36 3.3414 -2 2 0 26.79 5.46 3.3277 2 0 2 27.19 2.54 3.2792 0 2 2 27.29 3.20 3.2683 -2 -2 3 27.41 8.71 3.2534 2 -2 1 27.81 1.59 3.2085 -1 1 3 28.26 10.13 3.1575 -2 2 1 28.47 38.43 3.1351 1 -3 1 28.78 11.62 3.1021 3 1 0 28.87 14.21 3.0920 2 2 1 29.34 1.26 3.0437 -1 -1 4 29.42 1.05 3.0359 -1 -3 3 29.94 47.88 2.9840 -3 1 0 30.05 21.82 2.9736 1 -3 2 30.31 3.65 2.9486 2 -2 2 30.65 74.69 2.9167 1 1 3 31.36 1.90 2.8521 0 -2 4 31.44 2.60 2.8454 -3 -1 3 31.81 5.80 2.8127 3 -1 1 31.85 2.06 2.8097 -2 2 2 32.11 5.11 2.7878 3 1 1 32.27 100.00 2.7739 -2 -2 4 32.41 3.00 2.7626 -3 1 2 33.18 1.05 2.7004 2 0 3 33.25 2.32 2.6946 -2 0 4 33.54 1.89 2.6718 1 -3 3 33.87 23.31 2.6468 0 2 3 34.32 1.27 2.6132 2 2 2 34.53 22.49 2.5976 0 -4 1 35.04 4.31 2.5607 -3 -3 2 35.47 1.23 2.5307 3 -1 2 35.53 21.29 2.5268 -3 -3 1 36.08 4.48 2.4897 -3 -1 4 36.37 12.19 2.4705 -3 1 3 36.68 2.79 2.4501 -4 0 1 36.92 5.35 2.4348 -2 2 3 37.39 1.90 2.4053 -2 -4 1 37.54 2.59 2.3957 4 0 0 37.58 1.65 2.3934 -4 0 2 37.78 3.10 2.3811 3 3 0 38.46 5.41 2.3407 -4 -2 2 38.48 2.43 2.3394 1 -3 4 39.40 3.37 2.2870 -3 -3 4 40.15 2.39 2.2462 -4 0 3 40.50 1.34 2.2272 0 -4 4 40.65 16.01 2.2194 2 -2 4 40.75 20.27 2.2145 2 2 3 40.86 2.58 2.2088 3 -3 1 41.45 28.59 2.1787 2 -4 1 41.76 5.87 2.1631 -3 3 1 42.45 1.88 2.1292 2 -4 2 42.81 1.51 2.1126 3 -3 2 42.81 18.65 2.1123 -4 -2 4 42.91 14.30 2.1078 3 1 3 43.28 1.17 2.0905 -4 2 1 43.78 5.42 2.0678 -1 -5 1 44.03 1.47 2.0565 4 0 2 44.13 1.15 2.0523 4 2 1 44.47 1.43 2.0371 1 -3 5 45.41 2.18 1.9973 0 -4 5 45.88 3.36 1.9781 1 -5 1 46.56 1.14 1.9507 3 3 2 47.27 2.25 1.9228 2 -2 5 47.39 1.73 1.9183 -5 -1 3 47.57 1.36 1.9117 -4 -4 3 47.72 3.80 1.9057 5 1 0 47.82 1.47 1.9021 -3 1 5 48.03 1.78 1.8944 -2 0 6 48.11 5.09 1.8913 -1 3 4 48.31 3.85 1.8840 -4 2 3 48.44 1.85 1.8793 -5 1 1 48.50 1.48 1.8769 -3 -1 6 48.57 3.25 1.8744 -4 -4 1 48.61 2.16 1.8731 -3 3 3 49.15 2.39 1.8537 4 0 3 49.20 1.67 1.8518 -4 -4 4 49.27 3.02 1.8494 -4 0 5 49.29 1.36 1.8487 -5 1 2 49.66 1.42 1.8358 3 1 4 49.92 4.76 1.8270 -1 -5 5 50.05 1.30 1.8225 -1 5 1 50.12 4.72 1.8202 -5 -1 4 50.12 2.65 1.8200 -3 -5 4 50.14 1.33 1.8193 1 3 4 51.25 2.39 1.7825 -5 -3 1 51.51 1.06 1.7742 -5 1 3 52.53 2.76 1.7421 3 3 3 52.92 4.92 1.7302 -3 -5 5 53.29 19.39 1.7190 -1 -1 7 53.59 1.51 1.7102 -2 -6 3 54.04 8.24 1.6969 -1 5 2 54.17 11.17 1.6932 1 5 2 54.45 7.63 1.6850 4 2 3 54.70 6.60 1.6781 -1 -5 6 55.13 13.80 1.6661 4 -4 1 55.95 6.05 1.6435 4 -2 4 56.06 1.95 1.6405 -3 5 0 56.14 8.70 1.6383 -2 0 7 56.90 1.12 1.6183 -3 -5 6 57.00 4.58 1.6155 0 0 7 57.37 9.68 1.6061 -2 -6 5 57.44 1.22 1.6043 -2 2 6 57.72 3.82 1.5971 6 0 0 57.99 2.21 1.5904 1 -1 7 58.33 7.11 1.5820 0 -6 5 58.79 3.50 1.5706 -6 -2 4 58.98 1.20 1.5661 2 -6 1 59.25 2.64 1.5595 4 -4 3 59.82 2.09 1.5460 4 4 2 59.93 2.92 1.5435 5 1 3 60.96 2.11 1.5198 -3 5 2 61.31 4.73 1.5120 3 5 2 61.66 3.23 1.5043 -6 -2 5 61.92 2.16 1.4986 -1 -7 2 62.06 2.48 1.4956 4 0 5 62.21 3.22 1.4922 -4 0 7 62.42 1.60 1.4877 -5 -5 1 62.71 2.86 1.4815 -5 -5 5 62.72 1.14 1.4814 0 -2 8 62.97 9.44 1.4761 0 6 2 63.06 2.59 1.4742 -1 3 6 63.22 1.48 1.4708 -2 -4 8 63.24 2.03 1.4705 -6 -4 2 63.27 1.37 1.4698 -4 -6 5 63.60 1.22 1.4629 -6 -4 4 63.79 1.31 1.4591 6 0 2 64.59 2.47 1.4429 1 -7 2 64.63 1.56 1.4421 2 0 7 64.71 10.29 1.4405 -6 2 3 64.83 7.69 1.4381 -6 -4 1 65.02 1.46 1.4343 -1 -7 5 65.45 6.87 1.4260 0 -4 8 65.87 4.19 1.4180 -3 -7 2 65.93 3.79 1.4168 1 3 6 65.96 2.61 1.4163 2 -6 5 66.48 1.65 1.4064 6 -2 2 66.75 3.01 1.4013 -3 3 6 67.18 1.41 1.3935 -3 -7 5 67.54 2.05 1.3869 -4 -4 8 67.75 5.41 1.3831 5 -3 4 67.85 1.07 1.3813 -6 2 4 68.61 1.12 1.3678 -1 1 8 69.99 1.39 1.3442 -7 1 0 70.10 1.73 1.3425 5 -1 5 70.27 1.21 1.3396 6 -2 3 70.37 1.39 1.3380 -7 1 3 70.46 2.94 1.3363 -7 -3 1 70.65 2.20 1.3333 -3 1 8 70.91 1.09 1.3290 -2 -4 9 71.00 1.08 1.3275 -7 -1 5 71.85 3.67 1.3139 -2 4 6 73.23 3.64 1.2925 -2 -8 2 73.57 1.05 1.2874 0 -4 9 73.67 1.01 1.2859 4 -4 6 73.93 2.35 1.2821 2 -4 8 74.47 1.50 1.2741 -4 -4 9 74.68 1.15 1.2710 -5 -7 3 75.07 1.62 1.2654 6 -2 4 75.92 3.10 1.2534 -5 -7 2 76.54 3.26 1.2447 -5 3 6 77.88 1.73 1.2266 -6 -4 8 78.52 1.00 1.2182 -8 0 1 80.13 1.00 1.1977 0 8 1 83.58 1.10 1.1568 -8 2 1 83.90 1.77 1.1533 3 -5 8 86.34 1.56 1.1268 -1 -9 6 87.11 1.15 1.1188 7 5 1 87.98 1.31 1.1099 5 -7 2 88.47 1.34 1.1051 -1 1 10 89.43 1.17 1.0957 5 -7 3 89.61 3.15 1.0940 5 3 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.