Pyroxmangite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R070212 Pinckney L R, Burnham C W American Mineralogist 73 (1988) 809-817 High-temperature crystal structure of pyroxmangite Sample: T = 24 C CELL PARAMETERS: 9.662591 10.46685 17.37923 112.1608 103.1639 82.76280 SPACE GROUP: C-1 ATOM X Y Z OCCUPANCY ISO(B) Mn -0.00140 0.04150 0.10500 0.973 0.600 Mg -0.00140 0.04150 0.10500 0.027 0.600 Mn -0.00170 0.16950 0.31240 0.952 0.600 Mg -0.00170 0.16950 0.31240 0.048 0.600 Mn 0.00160 0.06860 0.60570 0.962 0.600 Mg 0.00160 0.06860 0.60570 0.038 0.600 Mn 0.01440 0.17660 0.80640 0.967 0.600 Mg 0.01440 0.17660 0.80640 0.033 0.600 Mn 0.00400 0.26980 0.50980 1.000 0.900 Mn 0.06180 0.26340 0.01770 0.921 0.900 Mg 0.06180 0.26340 0.01770 0.079 0.900 Mn -0.00890 0.36930 0.20870 1.000 0.900 Si 0.20240 0.44330 0.93500 1.000 0.600 Si 0.21090 0.33220 0.75170 1.000 0.500 Si 0.21240 0.53180 0.66270 1.000 0.500 Si 0.20710 0.42580 0.46970 1.000 0.500 Si 0.20960 0.63180 0.38050 1.000 0.500 Si 0.20800 0.52960 0.18950 1.000 0.500 Si 0.20360 0.71010 0.08950 1.000 0.500 O 0.12980 0.07090 0.02880 1.000 0.700 O 0.11940 0.18770 0.22670 1.000 0.600 O 0.11860 0.96320 0.31050 1.000 0.700 O 0.12320 0.09080 0.52060 1.000 0.600 O 0.12080 0.87060 0.60510 1.000 0.600 O 0.12460 0.98640 0.80610 1.000 0.600 O 0.13080 0.77940 0.89690 1.000 0.600 O 0.09840 0.84180 0.09430 1.000 0.600 O 0.13000 0.31230 0.92930 1.000 0.800 O 0.12550 0.19770 0.72390 1.000 0.800 O 0.12360 0.66250 0.71320 1.000 0.600 O 0.12200 0.28830 0.42750 1.000 0.700 O 0.12840 0.77450 0.42160 1.000 0.700 O 0.12100 0.39670 0.13400 1.000 0.700 O 0.16660 0.44960 0.84030 1.000 0.600 O 0.16250 0.40130 0.67910 1.000 0.600 O 0.16100 0.49970 0.56190 1.000 0.700 O 0.15180 0.53150 0.41900 1.000 0.800 O 0.15440 0.56770 0.27800 1.000 0.800 O 0.15690 0.65950 0.15810 1.000 0.600 O 0.14310 0.59190 0.99750 1.000 0.600 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: 9.851312143 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.62 1.42 15.7827 0 0 1 12.85 9.63 6.8997 1 1 0 13.43 12.37 6.5998 -1 1 0 15.96 1.45 5.5568 1 1 1 16.87 3.89 5.2609 0 0 3 18.90 31.95 4.6997 2 0 0 19.96 3.28 4.4519 0 -2 3 21.05 2.93 4.2216 0 2 1 22.74 2.24 3.9127 -1 1 3 23.65 1.93 3.7631 -2 -2 2 24.10 4.77 3.6935 -2 -2 1 24.54 1.71 3.6284 -2 -2 3 24.81 1.09 3.5899 0 2 2 25.07 5.95 3.5526 1 1 3 25.83 14.67 3.4499 2 2 0 26.26 2.94 3.3942 -1 -3 2 26.65 1.98 3.3458 -2 -2 4 26.76 9.45 3.3321 -1 -3 3 27.01 4.50 3.3024 2 -2 1 27.03 11.11 3.2999 -2 2 0 27.57 3.30 3.2360 -1 1 4 27.83 7.81 3.2063 2 0 3 28.17 6.15 3.1689 2 -2 2 28.23 16.76 3.1623 -2 2 1 28.62 18.12 3.1194 2 2 1 28.61 2.69 3.1203 1 -3 1 28.69 40.27 3.1123 1 -3 2 29.58 20.01 3.0206 3 1 0 29.73 4.70 3.0052 -2 -2 5 29.88 30.55 2.9909 1 -3 3 30.27 84.07 2.9527 1 1 4 30.38 6.46 2.9424 2 -2 3 30.38 47.61 2.9429 -3 1 0 30.48 1.62 2.9328 -3 1 1 30.87 1.24 2.8965 -2 0 5 31.16 1.77 2.8708 -1 -1 6 31.33 7.10 2.8549 3 -1 1 31.40 1.02 2.8488 -3 -1 4 31.73 1.26 2.8200 -1 3 1 31.80 7.62 2.8141 3 1 1 32.07 3.51 2.7910 1 -3 4 32.22 1.68 2.7784 2 2 2 32.34 1.66 2.7680 0 -2 6 32.36 2.16 2.7664 2 0 4 33.28 2.28 2.6925 3 -1 2 33.55 100.00 2.6711 -2 -2 6 33.77 2.13 2.6541 -3 1 3 34.10 33.68 2.6293 0 2 4 34.35 1.65 2.6109 -3 -1 5 34.51 2.05 2.5991 -1 -3 6 34.61 33.81 2.5915 0 -4 2 34.86 1.14 2.5737 3 1 2 35.22 1.35 2.5480 1 3 2 35.71 1.09 2.5142 1 1 5 35.69 1.97 2.5153 -2 0 6 35.79 5.78 2.5087 -3 -3 3 36.03 17.92 2.4929 -3 -3 2 36.71 15.88 2.4482 -3 1 4 37.17 2.50 2.4185 -3 -3 1 37.37 8.03 2.4065 -2 2 4 37.57 1.17 2.3936 -4 0 1 37.71 4.78 2.3851 -2 -4 2 37.98 3.59 2.3689 -3 -1 6 38.30 3.24 2.3498 4 0 0 38.79 2.14 2.3210 1 -3 6 38.78 1.27 2.3218 -4 0 3 39.16 2.07 2.2999 3 3 0 39.48 4.90 2.2821 -4 -2 3 40.43 5.09 2.2306 -3 -3 6 40.52 1.18 2.2259 0 -4 6 40.65 2.44 2.2194 -4 0 4 41.08 30.93 2.1970 2 2 4 41.12 1.35 2.1950 -2 -4 6 41.39 3.45 2.1810 3 -3 2 41.52 22.19 2.1748 2 -2 6 41.63 36.84 2.1690 2 -4 2 42.07 3.67 2.1473 -3 3 1 42.16 1.08 2.1431 -3 -1 7 42.80 2.26 2.1126 3 -3 3 42.84 12.41 2.1107 3 1 4 43.02 1.21 2.1021 1 -3 7 43.83 1.42 2.0653 -4 2 1 44.03 5.54 2.0560 -1 -5 2 44.37 1.07 2.0413 4 2 1 44.40 24.53 2.0398 -4 -2 6 45.99 4.28 1.9729 1 -5 2 46.23 3.15 1.9632 2 -2 7 46.42 1.47 1.9557 -3 3 3 47.05 4.07 1.9310 -1 3 5 47.52 1.49 1.9131 3 1 5 47.83 1.23 1.9013 -2 -2 9 48.83 2.20 1.8645 4 0 4 48.93 2.76 1.8610 5 1 0 48.97 1.66 1.8597 -4 -4 5 48.93 2.77 1.8609 1 3 5 49.16 4.93 1.8529 -4 2 4 49.33 4.36 1.8467 -4 -4 2 49.40 1.42 1.8442 -5 1 1 49.56 1.76 1.8387 -3 3 4 49.88 1.52 1.8276 -5 -1 5 50.23 1.26 1.8158 1 5 1 50.28 3.25 1.8142 -4 -4 6 50.27 4.22 1.8144 -4 0 7 50.62 2.46 1.8026 -1 5 1 50.74 1.70 1.7987 -3 -5 6 50.75 1.03 1.7985 -5 1 3 51.69 3.39 1.7679 -1 -5 8 52.17 2.68 1.7526 -5 -3 2 52.18 3.71 1.7525 -5 -1 6 52.53 1.58 1.7415 -3 -5 7 52.45 1.85 1.7441 -5 1 4 53.47 7.54 1.7131 -1 5 2 53.55 1.48 1.7108 3 3 4 53.54 10.43 1.7110 1 5 2 53.79 2.18 1.7038 -5 -3 6 54.22 2.02 1.6910 -2 -6 5 54.15 20.68 1.6932 -1 -1 10 54.95 2.79 1.6703 -3 -5 8 55.10 12.56 1.6661 4 2 4 55.24 10.22 1.6622 -1 -5 9 55.64 17.57 1.6512 4 -4 2 56.96 8.36 1.6161 4 -2 6 56.89 1.89 1.6180 -2 2 8 57.84 9.96 1.5935 -2 0 10 58.45 6.17 1.5783 0 0 10 58.63 1.33 1.5740 1 -1 10 58.77 10.65 1.5705 -2 -6 8 58.93 6.58 1.5666 6 0 0 59.22 1.91 1.5597 4 4 2 59.20 2.34 1.5601 2 -6 2 59.46 8.12 1.5538 0 -6 8 60.30 2.29 1.5344 5 1 4 60.41 3.19 1.5318 4 -4 5 60.65 2.07 1.5262 2 4 5 60.79 4.42 1.5231 -6 -2 6 60.74 2.16 1.5241 -3 5 2 60.93 3.95 1.5198 3 5 2 62.13 1.66 1.4933 -1 -7 4 62.40 2.99 1.4876 4 0 7 62.39 1.08 1.4878 2 -2 10 62.76 14.59 1.4799 0 6 2 62.86 2.55 1.4777 -6 -2 7 62.97 2.90 1.4755 -1 3 8 64.29 4.70 1.4482 -4 0 10 64.78 1.76 1.4385 1 -7 4 65.03 2.26 1.4337 -6 -4 3 65.08 3.15 1.4326 -4 -6 8 65.09 1.22 1.4323 -5 -5 8 65.21 1.57 1.4300 1 -7 5 65.38 1.30 1.4268 6 0 3 65.74 1.77 1.4198 -2 -4 12 65.72 3.43 1.4203 1 3 8 65.91 2.13 1.4165 -1 -7 8 66.00 1.97 1.4148 2 0 10 66.12 12.33 1.4125 -6 -4 2 66.06 14.97 1.4137 -6 2 4 66.34 2.44 1.4084 -3 -7 4 66.72 1.28 1.4013 -4 4 5 67.03 2.66 1.3955 2 -6 8 67.03 2.44 1.3956 -3 3 8 67.26 1.11 1.3913 -4 -6 9 67.31 1.19 1.3904 6 -2 3 67.67 7.62 1.3840 0 -4 12 68.25 1.11 1.3735 -6 2 5 68.43 6.20 1.3704 5 -3 6 68.36 2.20 1.3716 -1 1 11 70.05 2.65 1.3426 5 -1 7 70.32 1.13 1.3382 7 1 0 70.47 1.62 1.3356 -4 -4 12 70.85 1.23 1.3293 -3 1 11 71.30 1.76 1.3221 -7 1 0 71.31 1.26 1.3219 -2 -4 13 71.76 1.03 1.3147 -7 -3 6 71.92 1.92 1.3122 -7 -3 2 72.54 5.00 1.3026 -2 4 8 72.73 1.04 1.2995 -2 -6 12 72.76 1.27 1.2991 -7 -1 7 73.58 5.61 1.2866 -2 -8 4 73.54 2.37 1.2872 0 -4 13 75.52 1.47 1.2584 -4 -4 13 75.92 1.06 1.2527 0 -8 8 76.02 2.39 1.2513 2 -4 12 76.13 2.32 1.2497 -5 -7 5 76.11 1.14 1.2500 -4 6 2 76.45 2.27 1.2452 6 -2 6 76.84 2.58 1.2399 -5 -7 4 77.40 1.63 1.2324 2 4 8 77.37 3.99 1.2327 -5 3 8 78.73 1.68 1.2148 2 -8 4 79.64 1.57 1.2032 -4 4 8 79.99 1.03 1.1989 -8 -2 3 81.36 2.31 1.1820 -6 -4 12 81.96 1.45 1.1749 8 0 0 85.29 1.72 1.1373 3 -5 12 85.42 1.15 1.1359 -8 2 1 88.80 1.35 1.1013 5 -7 4 89.38 1.37 1.0956 7 5 1 89.38 1.37 1.0956 7 5 1 XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.