Tweddillite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120125 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 _database_code_amcsd 0014561 CELL PARAMETERS: 8.9130 5.6610 10.2490 90.000 114.550 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.76460 0.75000 0.15750 1.000 0.920 Sr 0.59410 0.75000 0.42163 1.000 1.030 Al 0.00000 0.00000 0.00000 0.430 0.640 Mn 0.00000 0.00000 0.00000 0.480 0.640 Fe 0.00000 0.00000 0.00000 0.090 0.640 Al 0.00000 0.00000 0.50000 1.000 0.660 Mn 0.29540 0.25000 0.21810 0.833 0.900 Fe 0.29540 0.25000 0.21810 0.167 0.900 Si 0.34170 0.75000 0.04110 1.000 0.950 Si 0.68770 0.25000 0.27870 1.000 0.850 Si 0.18030 0.75000 0.31500 1.000 0.860 O 0.23890 0.99150 0.03860 1.000 1.420 O 0.29840 0.97860 0.34800 1.000 1.140 O 0.79670 0.01600 0.34330 1.000 1.170 O 0.06000 0.25000 0.13120 1.000 0.900 O 0.03690 0.75000 0.14790 1.000 1.000 O 0.06610 0.75000 0.40610 1.000 1.000 O 0.51740 0.75000 0.16910 1.000 1.400 O 0.52770 0.25000 0.31100 1.000 1.000 O 0.63230 0.25000 0.10630 1.000 1.800 O 0.08150 0.25000 0.42930 1.000 0.900 H 0.06000 0.25000 0.33900 1.000 3.950 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 17.11866944 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.49 1.27 9.3225 0 0 1 11.10 22.10 7.9743 -1 0 1 17.22 3.12 5.1492 1 0 1 17.57 21.71 5.0475 -1 0 2 18.34 1.58 4.8387 0 1 1 19.04 1.58 4.6612 0 0 2 19.12 9.35 4.6415 1 1 0 21.93 3.59 4.0536 2 0 0 22.30 8.28 3.9871 -2 0 2 23.35 3.29 3.8092 1 1 1 24.74 4.45 3.5984 0 1 2 25.44 43.01 3.5012 -2 1 1 25.70 1.51 3.4663 1 0 2 27.05 4.90 3.2958 2 1 0 27.40 8.71 3.2555 2 0 1 28.00 1.68 3.1871 -2 0 3 28.73 2.21 3.1075 0 0 3 30.23 3.52 2.9561 1 1 2 30.58 14.97 2.9237 -3 0 2 30.58 85.03 2.9236 -1 1 3 31.61 29.63 2.8305 0 2 0 31.71 7.00 2.8221 2 1 1 32.88 29.03 2.7241 0 1 3 33.07 1.50 2.7084 0 2 1 33.15 11.89 2.7024 3 0 0 33.53 23.91 2.6723 1 2 0 33.72 1.20 2.6581 -3 0 3 34.34 37.75 2.6113 -3 1 1 34.53 1.99 2.5977 -3 1 2 34.85 22.48 2.5746 2 0 2 35.38 5.46 2.5372 -1 0 4 35.57 1.41 2.5238 -2 0 4 36.39 6.29 2.4688 -1 2 2 37.16 11.70 2.4194 0 2 2 37.38 15.08 2.4061 -3 1 3 38.34 1.72 2.3478 3 0 1 38.90 2.53 2.3153 -1 1 4 39.03 10.20 2.3080 -2 2 2 39.08 2.57 2.3051 -2 1 4 39.17 4.73 2.2996 -3 0 4 40.49 1.09 2.2277 -4 0 2 41.17 3.98 2.1924 1 2 2 41.44 7.09 2.1790 -1 2 3 41.47 15.81 2.1772 -4 0 1 41.89 2.97 2.1564 -4 0 3 41.92 2.87 2.1551 0 1 4 42.31 16.88 2.1360 2 2 1 42.72 14.45 2.1164 -2 2 3 43.24 10.68 2.0926 0 2 3 43.43 5.24 2.0834 2 0 3 44.24 1.05 2.0474 -2 0 5 44.71 2.58 2.0268 4 0 0 47.65 4.51 1.9087 1 1 4 47.75 9.52 1.9046 2 2 2 48.07 2.23 1.8929 -1 1 5 48.16 4.66 1.8894 3 1 2 48.16 1.88 1.8893 -1 2 4 48.32 12.80 1.8837 -2 2 4 48.85 1.54 1.8645 0 0 5 49.60 2.12 1.8379 1 3 0 50.74 2.48 1.7992 0 2 4 51.40 4.72 1.7777 -5 0 2 52.26 3.99 1.7506 -4 2 2 52.68 5.14 1.7376 -2 3 1 53.07 1.79 1.7257 -4 2 1 53.63 5.65 1.7090 -4 1 5 53.69 2.51 1.7071 -2 0 6 54.07 1.32 1.6960 -5 1 2 54.54 1.03 1.6825 -3 0 6 55.39 7.91 1.6587 -1 0 6 55.45 2.32 1.6572 2 1 4 55.65 9.82 1.6515 -1 3 3 55.77 7.86 1.6482 -5 1 1 55.77 3.20 1.6482 1 2 4 55.79 3.51 1.6479 4 2 0 56.24 4.93 1.6357 3 2 2 56.29 2.39 1.6344 -2 1 6 56.36 1.07 1.6326 2 3 1 56.40 2.34 1.6313 -5 1 4 56.46 12.33 1.6299 -4 2 4 57.11 4.78 1.6129 0 3 3 57.48 6.96 1.6032 1 1 5 57.86 8.10 1.5936 -4 0 6 58.06 7.65 1.5885 -3 3 1 59.05 5.94 1.5644 4 1 2 59.28 2.24 1.5588 5 1 0 60.14 2.27 1.5387 -3 3 3 62.88 2.03 1.4781 2 2 4 63.18 1.92 1.4717 -5 2 1 63.65 3.33 1.4619 -6 0 4 63.66 4.48 1.4618 -2 2 6 63.76 6.16 1.4596 -5 2 4 64.42 1.48 1.4463 5 1 1 64.42 3.93 1.4463 -3 2 6 65.29 3.76 1.4291 2 1 5 66.01 13.88 1.4152 0 4 0 66.14 1.62 1.4127 -3 1 7 66.21 1.29 1.4115 -2 1 7 66.23 7.32 1.4111 4 2 2 67.85 1.77 1.3813 1 3 4 67.88 1.12 1.3808 -6 1 1 68.33 1.20 1.3728 -4 1 7 68.75 1.32 1.3655 5 0 2 68.94 2.94 1.3620 0 2 6 72.38 2.94 1.3056 -6 2 2 72.58 1.38 1.3024 3 0 5 72.59 1.58 1.3024 -5 2 6 72.76 1.91 1.2997 -4 3 5 72.82 2.39 1.2989 -6 2 4 73.58 1.68 1.2873 4 0 4 73.60 3.39 1.2870 4 2 3 74.48 1.84 1.2739 -3 4 2 74.59 3.38 1.2723 -5 3 1 74.84 1.25 1.2686 -2 0 8 75.48 3.18 1.2595 -6 2 5 75.89 1.52 1.2537 3 4 0 76.06 2.75 1.2513 1 3 5 76.87 4.01 1.2402 2 4 2 77.43 2.19 1.2326 4 3 2 79.01 2.14 1.2118 -6 1 7 79.53 1.37 1.2053 -3 4 4 79.54 1.69 1.2051 0 2 7 81.04 2.23 1.1866 -4 4 1 83.04 1.68 1.1630 2 3 5 84.21 1.18 1.1498 -6 0 8 84.97 1.53 1.1414 0 1 8 85.60 1.44 1.1347 7 1 0 87.31 1.94 1.1168 -7 1 7 87.31 1.77 1.1168 -5 2 8 89.88 1.15 1.0914 1 0 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.