Manganvesuvianite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060377 Armbruster T, Gnos E, Dixon R, Gutzmer J, Hejny C, Dobelin N, Medenbach O Mineralogical Magazine 66 (2002) 137-150 Manganvesuvianite and tweddillite, two new Mn3+-silicate minerals from the Kalahari manganese fields, South Africa Locality: Kalahari manganese fields, South Africa CELL PARAMETERS: 15.5430 15.5430 11.8002 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: P4/n ATOM X Y Z OCCUPANCY ISO(B) Ca -0.25000 0.25000 0.25040 1.000 0.810 Ca 0.18951 -0.04395 0.62112 1.000 0.840 Ca -0.04570 0.18816 -0.12041 1.000 0.810 Ca 0.09891 0.17897 0.11669 1.000 1.350 Ca -0.39895 -0.18214 -0.39052 1.000 1.270 Mn 0.00000 0.00000 0.00000 0.100 0.690 Al 0.00000 0.00000 0.00000 0.900 0.690 Mn -0.50000 0.00000 0.50000 0.050 0.690 Al -0.50000 0.00000 0.50000 0.950 0.690 Mn -0.11226 0.11962 0.12497 0.190 0.730 Al -0.11226 0.11962 0.12497 0.810 0.730 Mn -0.38839 0.12156 0.37384 0.160 0.740 Al -0.38839 0.12156 0.37384 0.840 0.740 Ca 0.25000 0.25000 -0.14690 0.324 1.100 Mn 0.25000 0.25000 0.54280 0.324 0.920 Ca 0.25000 0.25000 0.64750 0.676 0.950 Mn 0.25000 0.25000 -0.04540 0.676 0.810 Si -0.25000 0.25000 0.00000 1.000 0.734 Si -0.25000 0.25000 0.50000 1.000 0.734 Si -0.04035 0.31890 0.12920 1.000 0.734 Si -0.04115 0.18017 0.37190 1.000 0.734 Si 0.08686 0.34911 -0.13520 1.000 0.734 Si 0.08199 0.15100 0.63570 1.000 0.734 O -0.22120 0.17250 0.08580 1.000 0.860 O -0.28080 0.17240 0.41480 1.000 0.840 O -0.11740 0.33850 0.22120 1.000 0.980 O -0.11770 0.15880 0.28030 1.000 0.900 O -0.04700 0.22190 0.07510 1.000 0.940 O -0.04780 0.27670 0.42530 1.000 0.800 O -0.06140 0.39340 0.03210 1.000 1.010 O -0.06200 0.10590 0.47110 1.000 0.880 O -0.01040 0.32720 -0.17710 1.000 1.160 O -0.01500 0.17010 0.67970 1.000 1.080 O 0.12560 0.27280 -0.05720 1.000 1.370 O 0.11810 0.22850 0.55980 1.000 1.340 O 0.05610 0.32620 0.18050 1.000 1.240 O 0.05540 0.17220 0.32320 1.000 1.060 O 0.09280 0.43860 -0.06600 1.000 0.840 O 0.09090 0.06100 0.56780 1.000 0.950 O 0.14790 0.35620 -0.24960 1.000 1.090 O 0.25000 0.25000 0.13440 1.000 1.340 O -0.25000 -0.25000 -0.36480 1.000 1.270 OH -0.00480 0.06000 0.13670 1.000 0.950 OH -0.49600 0.06260 0.36450 1.000 1.020 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 14 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 8.132233929 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.04 8.58 10.9906 1 1 0 9.41 3.85 9.3985 1 0 1 15.02 12.95 5.9001 0 0 2 16.13 1.51 5.4953 2 2 0 17.06 2.29 5.1984 1 1 2 18.88 6.56 4.6993 2 0 2 19.74 1.20 4.4982 1 2 2 21.95 1.35 4.0491 3 2 1 21.95 1.52 4.0491 2 3 1 22.11 14.90 4.0213 2 2 2 22.89 3.48 3.8858 4 0 0 23.56 1.07 3.7764 1 3 2 25.63 6.17 3.4755 2 4 0 25.63 6.65 3.4755 4 2 0 27.48 10.53 3.2452 4 0 2 29.08 4.45 3.0711 3 1 3 29.08 1.36 3.0711 1 3 3 29.30 5.44 3.0482 5 1 0 29.30 5.09 3.0482 1 5 0 29.72 4.58 3.0060 3 4 1 29.72 4.55 3.0060 4 3 1 29.84 2.45 2.9946 2 4 2 29.84 3.50 2.9946 4 2 2 30.30 55.72 2.9501 0 0 4 30.77 3.15 2.9056 3 2 3 30.77 3.11 2.9056 2 3 3 31.40 3.30 2.8492 1 1 4 32.46 1.01 2.7580 2 0 4 32.56 51.90 2.7502 4 3 2 32.56 48.05 2.7502 3 4 2 32.59 33.35 2.7476 4 4 0 33.62 1.91 2.6656 5 3 0 33.62 1.99 2.6656 3 5 0 34.43 2.14 2.6045 4 2 3 34.51 36.98 2.5992 2 2 4 34.60 35.40 2.5927 5 2 2 34.60 33.58 2.5927 2 5 2 35.49 3.29 2.5294 3 1 4 35.49 2.91 2.5294 1 3 4 35.96 1.04 2.4974 6 1 1 35.96 1.13 2.4974 1 6 1 36.56 23.40 2.4576 6 2 0 36.56 25.48 2.4576 2 6 0 36.85 8.87 2.4389 5 0 3 36.92 1.64 2.4346 3 2 4 37.32 1.08 2.4094 5 1 3 37.84 1.03 2.3776 4 5 1 37.93 5.72 2.3719 6 0 2 38.31 11.02 2.3496 4 0 4 38.39 1.74 2.3448 6 1 2 38.39 2.00 2.3448 1 6 2 38.59 2.89 2.3333 1 0 5 38.69 1.87 2.3270 5 2 3 38.69 1.71 2.3270 2 5 3 38.76 3.96 2.3232 1 4 4 38.76 3.05 2.3232 4 1 4 39.21 4.63 2.2977 3 3 4 39.64 1.55 2.2736 6 3 1 39.64 2.25 2.2736 3 6 1 40.36 2.17 2.2347 2 1 5 40.36 1.77 2.2347 1 2 5 40.90 2.36 2.2066 3 5 3 40.90 2.10 2.2066 5 3 3 41.06 2.99 2.1981 7 1 0 41.06 4.47 2.1981 1 7 0 41.38 4.15 2.1821 7 0 1 41.80 2.51 2.1609 7 1 1 41.80 2.36 2.1609 1 7 1 42.07 1.92 2.1477 3 0 5 42.23 1.62 2.1399 3 4 4 42.49 7.40 2.1275 3 1 5 42.49 6.44 2.1275 1 3 5 42.64 4.61 2.1203 6 4 1 42.64 5.21 2.1203 4 6 1 43.42 3.22 2.0842 6 2 3 43.42 4.37 2.0842 2 6 3 43.83 1.67 2.0657 4 5 3 43.83 1.60 2.0657 5 4 3 43.88 1.08 2.0631 2 5 4 43.96 2.06 2.0598 7 1 2 43.96 1.99 2.0598 1 7 2 44.39 4.34 2.0409 7 3 0 44.39 5.07 2.0409 3 7 0 44.76 2.94 2.0246 6 4 2 44.76 2.38 2.0246 4 6 2 45.08 3.09 2.0110 7 3 1 45.08 2.92 2.0110 3 7 1 45.43 4.85 1.9964 6 3 3 45.43 5.25 1.9964 3 6 3 46.26 2.85 1.9624 6 5 1 46.26 3.59 1.9624 5 6 1 47.05 1.14 1.9314 1 6 4 47.12 1.14 1.9288 7 3 2 47.12 1.37 1.9288 3 7 2 47.38 1.73 1.9188 7 1 3 47.38 2.52 1.9188 1 7 3 47.70 4.45 1.9066 2 0 6 47.81 1.15 1.9026 7 4 1 48.08 1.72 1.8924 2 1 6 48.19 1.53 1.8882 2 6 4 48.28 3.17 1.8849 2 8 0 48.28 2.62 1.8849 8 2 0 48.43 1.18 1.8797 3 4 5 48.43 2.48 1.8797 5 0 5 48.80 1.47 1.8661 5 1 5 48.80 1.69 1.8661 1 5 5 51.87 5.55 1.7626 7 1 4 51.87 6.75 1.7626 1 7 4 51.87 1.33 1.7626 5 5 4 52.12 1.04 1.7547 4 0 6 52.29 1.04 1.7494 6 6 2 53.38 1.80 1.7164 9 1 0 53.38 1.74 1.7164 1 9 0 54.69 5.72 1.6784 7 3 4 54.69 6.33 1.6784 3 7 4 55.09 1.84 1.6670 4 8 2 55.09 1.82 1.6670 8 4 2 55.27 10.28 1.6620 3 4 6 55.27 13.54 1.6620 4 3 6 56.63 12.48 1.6253 5 2 6 56.63 10.87 1.6253 2 5 6 56.73 8.80 1.6226 8 0 4 56.79 16.57 1.6210 9 2 2 56.79 15.13 1.6210 2 9 2 58.81 7.27 1.5701 7 7 0 58.96 1.07 1.5664 6 0 6 59.29 4.36 1.5585 6 1 6 59.29 5.01 1.5585 1 6 6 59.39 9.81 1.5562 6 6 4 60.04 1.56 1.5408 7 5 4 60.04 2.07 1.5408 5 7 4 60.27 1.30 1.5355 6 2 6 60.27 1.02 1.5355 2 6 6 60.36 1.00 1.5335 1 10 1 60.77 3.10 1.5241 2 10 0 60.77 3.44 1.5241 10 2 0 61.41 1.75 1.5097 5 9 0 61.41 1.99 1.5097 9 5 0 61.88 1.08 1.4994 6 3 6 61.88 1.80 1.4994 3 6 6 61.98 4.47 1.4973 4 8 4 61.98 4.08 1.4973 8 4 4 62.04 1.82 1.4960 10 1 2 62.04 1.32 1.4960 1 10 2 63.02 5.03 1.4750 0 0 8 65.70 1.13 1.4212 10 2 3 67.59 9.73 1.3860 7 7 4 68.27 2.38 1.3738 8 8 0 68.88 1.66 1.3632 11 3 0 68.88 1.36 1.3632 3 11 0 70.01 5.65 1.3439 9 5 4 70.01 5.03 1.3439 5 9 4 70.99 1.31 1.3277 1 5 8 70.99 1.13 1.3277 5 1 8 72.77 5.27 1.2996 4 4 8 73.03 3.40 1.2955 11 4 2 73.03 3.92 1.2955 4 11 2 74.07 3.72 1.2800 9 2 6 74.07 4.32 1.2800 2 9 6 74.74 1.37 1.2701 11 1 4 74.74 1.50 1.2701 1 11 4 75.12 3.06 1.2647 6 2 8 75.12 2.93 1.2647 2 6 8 75.38 1.09 1.2610 12 1 2 78.21 1.52 1.2222 4 12 1 78.21 1.54 1.2222 12 4 1 87.96 1.58 1.1102 14 0 0 88.45 1.05 1.1053 13 1 4 88.45 1.07 1.1053 1 13 4 88.45 1.12 1.1053 11 7 4 88.45 1.22 1.1053 7 11 4 88.66 1.99 1.1032 3 4 10 88.66 2.28 1.1032 4 3 10 88.93 2.21 1.1005 4 11 6 88.93 2.31 1.1005 11 4 6 89.79 1.94 1.0923 5 2 10 89.79 1.82 1.0923 2 5 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.