Pyroxmangite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130536 Zanazzi P F, Nestola F, Nazzareni S, Comodi P American Mineralogist 93 (2008) 1921-1928 Pyroxmangite: A high pressure single-crystal study Locality: Yokone-Yama, Awano Town, Tochigi Prefecture, Japan Note: Pressure = 0.0001 GPa _database_code_amcsd 0004770 CELL PARAMETERS: 9.6750 10.4880 17.3780 112.200 102.889 82.980 SPACE GROUP: C-1 ATOM X Y Z OCCUPANCY ISO(B) Mn -0.00048 0.04202 0.10506 0.985 0.640 Fe -0.00048 0.04202 0.10506 0.015 0.640 Mn -0.00031 0.16645 0.31180 0.899 0.663 Mg -0.00031 0.16645 0.31180 0.101 0.663 Mn 0.00061 0.06715 0.60493 0.917 0.616 Mg 0.00061 0.06715 0.60493 0.083 0.616 Mn 0.01422 0.17658 0.80618 0.932 0.647 Mg 0.01422 0.17658 0.80618 0.068 0.647 Mn 0.00392 0.27124 0.51005 0.942 0.884 Mg 0.00392 0.27124 0.51005 0.058 0.884 Mn 0.06199 0.26317 0.01728 0.807 1.050 Mg 0.06199 0.26317 0.01728 0.193 1.050 Mn -0.00696 0.37071 0.21006 0.923 0.908 Mg -0.00696 0.37071 0.21006 0.077 0.908 Si 0.20201 0.44251 0.93515 1.000 0.561 Si 0.20987 0.33236 0.75112 1.000 0.497 Si 0.21097 0.53298 0.66185 1.000 0.521 Si 0.20778 0.42495 0.46847 1.000 0.521 Si 0.21065 0.63179 0.38004 1.000 0.505 Si 0.20935 0.52897 0.18891 1.000 0.529 Si 0.20369 0.71058 0.08906 1.000 0.537 O 0.12830 0.07280 0.02870 1.000 0.758 O 0.11870 0.18610 0.22670 1.000 0.711 O 0.11790 0.96330 0.31120 1.000 0.719 O 0.12140 0.08960 0.51960 1.000 0.726 O 0.11840 0.87210 0.60570 1.000 0.711 O 0.12090 0.98720 0.80620 1.000 0.719 O 0.12890 0.78000 0.89770 1.000 0.758 O 0.09860 0.84430 0.09380 1.000 0.782 O 0.12840 0.31060 0.92940 1.000 0.987 O 0.12470 0.19620 0.72270 1.000 0.758 O 0.12200 0.66510 0.71170 1.000 1.208 O 0.12280 0.28560 0.42540 1.000 1.074 O 0.13010 0.77580 0.42160 1.000 0.995 O 0.12170 0.39480 0.13180 1.000 0.940 O 0.16540 0.45020 0.83900 1.000 0.766 O 0.15890 0.40320 0.67930 1.000 1.058 O 0.15850 0.49780 0.56040 1.000 1.098 O 0.14990 0.53080 0.41720 1.000 1.011 O 0.15330 0.56720 0.27750 1.000 0.916 O 0.15620 0.66140 0.15920 1.000 0.766 O 0.14290 0.59120 0.99660 1.000 0.797 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 9.397372269 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.60 1.18 15.7889 0 0 1 12.82 10.56 6.9061 1 1 0 13.37 13.50 6.6218 -1 1 0 16.85 3.59 5.2630 0 0 3 18.83 30.88 4.7114 2 0 0 19.90 3.21 4.4627 0 -2 3 21.02 3.38 4.2269 0 2 1 22.73 1.80 3.9121 -1 1 3 23.65 1.67 3.7625 -2 -2 2 24.08 4.30 3.6951 -2 -2 1 24.55 1.43 3.6260 -2 -2 3 24.78 1.08 3.5929 0 2 2 25.03 5.44 3.5573 1 1 3 25.80 12.40 3.4531 2 2 0 26.23 2.96 3.3981 -1 -3 2 26.67 1.81 3.3426 -2 -2 4 26.73 9.81 3.3356 -1 -3 3 26.89 4.00 3.3159 2 -2 1 26.93 9.82 3.3109 -2 2 0 27.57 3.33 3.2349 -1 1 4 27.74 7.99 3.2161 2 0 3 28.03 5.80 3.1831 2 -2 2 28.15 15.78 3.1699 -2 2 1 28.51 2.94 3.1305 1 -3 1 28.57 40.37 3.1239 1 -3 2 28.58 17.29 3.1232 2 2 1 29.52 20.46 3.0258 3 1 0 29.76 30.39 3.0026 1 -3 3 29.76 4.62 3.0020 -2 -2 5 30.23 84.13 2.9563 1 1 4 30.24 6.98 2.9557 2 -2 3 30.28 49.23 2.9521 -3 1 0 30.41 1.45 2.9396 -3 1 1 31.17 1.70 2.8693 -1 -1 6 31.21 6.94 2.8655 3 -1 1 31.67 1.07 2.8256 -1 3 1 31.73 7.35 2.8202 3 1 1 31.94 2.98 2.8017 1 -3 4 32.17 1.67 2.7822 2 2 2 32.27 2.32 2.7742 2 0 4 32.29 1.23 2.7721 0 -2 6 33.14 2.10 2.7032 3 -1 2 33.59 100.00 2.6683 -2 -2 6 33.75 2.28 2.6561 -3 1 3 34.08 32.57 2.6304 0 2 4 34.39 1.49 2.6078 -3 -1 5 34.49 1.81 2.6007 -1 -3 6 34.53 32.34 2.5978 0 -4 2 35.19 1.35 2.5505 1 3 2 35.67 1.05 2.5170 1 1 5 35.74 1.61 2.5125 -2 0 6 35.80 5.69 2.5084 -3 -3 3 36.02 18.15 2.4935 -3 -3 2 36.70 15.94 2.4485 -3 1 4 37.15 2.45 2.4200 -3 -3 1 37.35 7.21 2.4073 -2 2 4 37.50 1.01 2.3983 -4 0 1 37.69 4.26 2.3869 -2 -4 2 38.04 3.80 2.3658 -3 -1 6 38.20 2.92 2.3557 4 0 0 38.67 2.21 2.3286 1 -3 6 38.76 1.56 2.3234 -4 0 3 39.13 2.09 2.3020 3 3 0 39.49 5.30 2.2822 -4 -2 3 40.42 1.02 2.2313 0 -4 6 40.48 5.45 2.2284 -3 -3 6 40.65 2.47 2.2196 -4 0 4 41.02 30.78 2.2001 2 2 4 41.12 1.09 2.1953 -2 -4 6 41.21 3.30 2.1903 3 -3 2 41.37 21.23 2.1826 2 -2 6 41.47 36.73 2.1773 2 -4 2 41.96 3.80 2.1532 -3 3 1 42.23 1.13 2.1402 -3 -1 7 42.60 2.19 2.1221 3 -3 3 42.74 12.52 2.1158 3 1 4 42.89 1.15 2.1084 1 -3 7 43.71 1.48 2.0709 -4 2 1 43.97 5.56 2.0592 -1 -5 2 44.30 1.04 2.0448 4 2 1 44.46 23.37 2.0375 -4 -2 6 45.86 4.77 1.9789 1 -5 2 46.08 3.47 1.9696 2 -2 7 46.35 1.36 1.9587 -3 3 3 47.04 4.32 1.9319 -1 3 5 47.41 1.44 1.9175 3 1 5 47.88 1.25 1.8998 -2 -2 9 48.68 2.19 1.8706 4 0 4 48.84 2.74 1.8647 5 1 0 48.91 2.65 1.8624 1 3 5 49.00 1.64 1.8589 -4 -4 5 49.12 4.67 1.8548 -4 2 4 49.29 1.31 1.8487 -5 1 1 49.32 4.06 1.8475 -4 -4 2 49.52 1.86 1.8407 -3 3 4 49.91 1.51 1.8272 -5 -1 5 50.18 1.34 1.8181 1 5 1 50.33 3.01 1.8130 -4 -4 6 50.34 4.06 1.8128 -4 0 7 50.52 1.00 1.8066 -3 -5 2 50.53 2.40 1.8062 -1 5 1 50.76 1.65 1.7988 -3 -5 6 51.63 3.27 1.7704 -1 -5 8 52.16 2.55 1.7537 -5 -3 2 52.23 4.02 1.7515 -5 -1 6 52.41 1.71 1.7457 -5 1 4 52.56 1.49 1.7413 -3 -5 7 53.39 7.60 1.7159 -1 5 2 53.49 1.27 1.7132 3 3 4 53.49 10.37 1.7130 1 5 2 53.85 2.44 1.7025 -5 -3 6 54.18 20.73 1.6929 -1 -1 10 54.18 1.86 1.6928 -2 -6 5 54.98 2.73 1.6700 -3 -5 8 55.00 13.18 1.6695 4 2 4 55.19 10.17 1.6644 -1 -5 9 55.42 18.46 1.6580 4 -4 2 56.73 8.48 1.6227 4 -2 6 56.93 1.85 1.6174 -2 2 8 57.92 10.08 1.5922 -2 0 10 58.41 1.05 1.5798 -3 5 1 58.45 6.12 1.5789 0 0 10 58.56 1.44 1.5762 1 -1 10 58.74 10.77 1.5719 -2 -6 8 58.80 6.30 1.5705 6 0 0 59.01 2.06 1.5652 2 -6 2 59.16 1.88 1.5616 4 4 2 59.33 7.90 1.5578 0 -6 8 60.13 2.98 1.5388 4 -4 5 60.14 2.51 1.5386 5 1 4 60.61 1.74 1.5277 2 4 5 60.62 2.35 1.5275 -3 5 2 60.84 4.64 1.5225 -6 -2 6 60.89 4.32 1.5214 3 5 2 62.03 1.67 1.4961 -1 -7 4 62.22 2.81 1.4920 4 0 7 62.24 1.08 1.4915 2 -2 10 62.69 15.07 1.4820 0 6 2 62.94 2.45 1.4767 -6 -2 7 62.99 2.80 1.4757 -1 3 8 64.40 4.42 1.4466 -4 0 10 64.59 1.91 1.4429 1 -7 4 65.01 1.70 1.4346 1 -7 5 65.03 1.86 1.4343 -6 -4 3 65.13 2.93 1.4323 -4 -6 8 65.18 1.27 1.4313 6 0 3 65.18 1.31 1.4313 -5 -5 8 65.70 3.75 1.4212 1 3 8 65.78 1.56 1.4197 -2 -4 12 65.80 2.33 1.4192 -1 -7 8 65.91 2.04 1.4171 2 0 10 65.98 15.42 1.4158 -6 2 4 66.10 12.65 1.4135 -6 -4 2 66.31 2.40 1.4096 -3 -7 4 66.66 1.19 1.4030 -4 4 5 66.78 2.71 1.4009 2 -6 8 67.05 1.26 1.3958 6 -2 3 67.06 2.48 1.3956 -3 3 8 67.32 1.06 1.3909 -4 -6 9 67.59 7.31 1.3860 0 -4 12 68.13 6.60 1.3764 5 -3 6 68.41 2.20 1.3713 -1 1 11 69.80 2.85 1.3474 5 -1 7 70.07 1.05 1.3428 2 -6 9 70.18 1.06 1.3410 7 1 0 70.60 1.61 1.3341 -4 -4 12 70.95 1.27 1.3283 -3 1 11 71.11 1.80 1.3258 -7 1 0 71.35 1.22 1.3219 -2 -4 13 71.81 1.11 1.3145 -7 -3 6 71.87 1.04 1.3135 -7 1 4 71.88 2.05 1.3135 -7 -3 2 72.56 5.28 1.3029 -2 4 8 72.81 1.27 1.2989 -7 -1 7 73.47 2.34 1.2890 0 -4 13 73.50 5.72 1.2885 -2 -8 4 75.65 1.55 1.2571 -4 -4 13 75.81 2.51 1.2549 2 -4 12 75.93 1.15 1.2531 -4 6 2 76.14 2.27 1.2502 6 -2 6 76.15 2.25 1.2500 -5 -7 5 76.85 2.67 1.2404 -5 -7 4 77.36 1.49 1.2335 2 4 8 77.40 4.14 1.2330 -5 3 8 78.47 1.59 1.2188 2 -8 4 79.65 1.51 1.2037 -4 4 8 81.55 2.19 1.1805 -6 -4 12 81.76 1.52 1.1779 8 0 0 84.98 1.76 1.1413 3 -5 12 85.19 1.02 1.1390 -8 2 1 85.82 1.01 1.1323 5 -1 10 88.40 1.26 1.1058 5 -7 4 89.30 1.25 1.0969 7 5 1 89.48 1.79 1.0952 5 -7 5 89.72 3.66 1.0929 5 3 8 89.85 1.30 1.0917 -1 1 14 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.