Turtmannite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110030 Brugger J, Armbruster T, Meisser N, Hejny C, Grobety B American Mineralogist 86 (2001) 1494-1505 Description and crystal structure of turtmannite, a new mineral with a 68 Angstrom period related to mcgovernite Note: z-coordinate of Mn12 has been modified _database_code_amcsd 0002747 CELL PARAMETERS: 8.1910 8.1910201.6500 90.000 90.000 120.000 SPACE GROUP: R-3c ATOM X Y Z OCCUPANCY ISO(B) Mg 0.14120 0.42340 0.00010 0.740 1.105 Mn 0.14120 0.42340 0.00010 0.260 1.105 Mn 0.00000 0.00000 0.01010 1.000 1.737 Mg 0.47100 0.10000 0.01450 0.480 0.474 V 0.33333 0.66667 0.01440 0.890 1.184 As 0.33333 0.66667 0.01440 0.110 1.184 Mn 0.20710 0.25850 0.02374 1.000 1.508 As 0.66667 0.33333 0.02396 0.260 1.184 Mn 0.89700 0.37900 0.02351 0.152 0.790 Mg 0.33333 0.66667 0.03491 0.780 1.105 Mn 0.33333 0.66667 0.03491 0.220 1.105 Mn 0.90390 0.35450 0.03505 0.848 1.366 As 0.00000 0.00000 0.03833 0.510 1.026 V 0.00000 0.00000 0.03833 0.490 1.026 Mn 0.11890 0.41580 0.04864 1.000 1.248 Si 0.66667 0.33333 0.04935 0.760 1.263 As 0.66667 0.33333 0.04935 0.240 1.263 Mn 0.00000 0.00000 0.05965 1.000 2.763 Mn 0.42170 0.31360 0.06009 1.000 1.208 Si 0.33333 0.66667 0.06192 1.000 0.947 Mn 0.10720 0.40130 0.07179 1.000 1.161 Si 0.66667 0.33333 0.07321 1.000 0.869 Mn -0.07460 -0.40790 0.08333 1.000 1.271 V 0.00000 0.00000 0.08057 1.000 0.947 O 0.48100 0.09600 0.00498 1.000 1.737 O 0.33333 0.66667 0.00573 1.000 1.658 O 0.05200 0.79900 0.00564 1.000 2.211 O 0.22100 0.04500 0.01779 1.000 1.816 O 0.38500 0.49400 0.01705 1.000 2.369 O 0.66667 0.33333 0.01710 0.600 2.369 O 0.69870 0.14900 0.02909 1.000 1.816 O 0.56100 0.70900 0.02922 1.000 1.421 O 0.00000 0.00000 0.02997 1.000 0.869 O 0.95900 0.17000 0.04116 1.000 1.263 O 0.11200 0.60700 0.04151 1.000 1.737 O 0.66667 0.33333 0.04129 1.000 1.026 O 0.63700 0.49800 0.05276 1.000 1.184 O 0.18400 0.23300 0.05346 1.000 1.184 O 0.33333 0.66667 0.05379 1.000 1.500 O 0.66667 0.33333 0.06513 1.000 0.790 O 0.36900 0.50500 0.06507 1.000 0.790 O -0.16200 -0.23600 0.06573 1.000 1.026 O 0.15900 0.21000 0.07771 1.000 1.263 O 0.87200 0.39200 0.07631 1.000 1.026 O 0.00000 0.00000 0.08860 1.000 1.184 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/-185 MAX. ABS. INTENSITY / VOLUME**2: 7.565354411 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.26 4.51 16.8042 0 0 12 7.89 1.14 11.2028 0 0 18 12.51 1.12 7.0761 0 1 2 12.60 2.40 7.0244 1 0 4 12.96 5.86 6.8284 0 1 8 14.33 12.50 6.1817 1 0 16 15.80 6.62 5.6099 1 0 22 15.82 10.12 5.6014 0 0 36 16.94 1.02 5.2344 0 1 26 17.55 8.30 5.0538 1 0 28 18.84 3.10 4.7111 0 1 32 20.91 12.33 4.2492 0 1 38 21.15 3.45 4.2010 0 0 48 21.63 2.29 4.1092 1 0 40 21.70 33.44 4.0955 1 1 0 21.74 1.82 4.0879 1 1 3 22.06 3.84 4.0287 1 1 9 22.70 12.02 3.9177 1 1 15 23.11 1.81 3.8495 0 1 44 23.62 11.14 3.7672 1 1 21 23.83 2.34 3.7343 0 0 54 23.86 1.48 3.7291 1 0 46 24.79 7.96 3.5910 1 1 27 25.17 3.66 3.5381 0 2 4 25.36 1.53 3.5122 2 0 8 25.40 9.88 3.5060 0 1 50 25.47 2.34 3.4974 1 1 30 26.10 1.02 3.4142 0 2 16 26.19 8.41 3.4026 1 0 52 26.19 43.29 3.4021 1 1 33 26.64 1.14 3.3458 2 0 20 26.97 8.59 3.3061 1 1 36 27.66 4.58 3.2255 2 0 26 27.78 24.81 3.2109 0 1 56 27.79 34.59 3.2104 1 1 39 28.04 6.52 3.1819 0 2 28 28.59 7.33 3.1219 1 0 58 28.65 43.94 3.1159 1 1 42 29.34 12.35 3.0440 0 2 34 29.55 38.44 3.0231 1 1 45 30.23 9.63 2.9565 0 1 62 30.31 11.89 2.9488 2 0 38 30.82 47.70 2.9008 0 2 40 31.06 8.25 2.8795 1 0 64 31.45 54.79 2.8446 1 1 51 31.91 100.00 2.8049 2 0 44 31.96 1.75 2.8007 0 0 72 32.47 20.74 2.7573 0 2 46 32.73 6.11 2.7360 0 1 68 33.42 7.07 2.6809 2 1 1 33.43 10.71 2.6802 1 2 2 33.47 3.33 2.6772 1 1 57 33.57 50.18 2.6696 2 1 7 33.58 1.51 2.6690 1 0 70 33.72 7.39 2.6577 2 1 10 33.79 5.06 2.6529 1 2 11 34.01 11.97 2.6359 1 2 14 34.29 16.36 2.6152 1 2 17 34.50 5.38 2.5995 2 1 19 34.52 1.06 2.5980 1 1 60 34.62 3.52 2.5911 1 2 20 34.70 2.39 2.5853 0 0 78 34.87 3.51 2.5733 2 1 22 35.28 3.99 2.5438 0 1 74 35.42 7.50 2.5340 1 2 26 35.53 1.97 2.5269 2 0 56 35.60 5.60 2.5219 1 1 63 35.73 7.43 2.5127 2 1 28 36.79 3.45 2.4431 2 1 34 37.38 23.36 2.4058 2 1 37 37.46 9.41 2.4006 0 0 84 37.52 1.07 2.3971 2 0 62 37.59 29.60 2.3930 1 2 38 37.82 4.38 2.3789 1 1 69 38.01 47.45 2.3672 2 1 40 38.06 23.23 2.3645 3 0 0 38.15 2.34 2.3587 0 3 6 38.23 37.49 2.3541 1 2 41 38.68 6.89 2.3276 2 1 43 38.76 2.13 2.3235 1 0 82 38.92 6.54 2.3142 1 2 44 39.39 1.75 2.2873 2 1 46 39.64 10.86 2.2737 1 2 47 40.14 1.10 2.2464 2 1 49 40.25 6.54 2.2406 0 0 90 40.40 4.55 2.2328 1 2 50 40.44 4.08 2.2305 0 3 30 41.19 7.13 2.1916 1 2 53 41.30 6.31 2.1861 1 1 78 41.74 3.39 2.1642 2 1 55 41.80 1.15 2.1609 2 0 74 42.55 1.85 2.1246 0 2 76 42.58 1.42 2.1231 2 1 58 42.62 6.90 2.1212 0 3 42 42.62 5.21 2.1212 3 0 42 42.87 5.07 2.1095 1 2 59 43.46 2.26 2.0823 2 1 61 43.71 1.98 2.0710 1 1 84 44.23 1.90 2.0477 2 2 0 44.67 10.61 2.0285 1 2 65 45.30 10.47 2.0020 2 1 67 45.40 1.30 1.9977 0 3 54 45.40 3.59 1.9977 3 0 54 45.61 5.41 1.9888 1 2 68 45.95 1.94 1.9749 2 2 27 46.14 1.31 1.9673 1 3 1 46.20 1.92 1.9651 3 1 5 46.25 1.13 1.9628 1 3 7 46.26 1.54 1.9626 2 1 70 46.58 1.99 1.9496 1 2 71 46.84 2.68 1.9397 1 0 100 47.24 5.42 1.9239 2 1 73 47.26 1.39 1.9233 2 2 36 47.36 1.50 1.9197 3 1 23 47.57 1.67 1.9114 1 3 25 47.58 1.03 1.9112 1 2 74 48.32 3.69 1.8836 2 2 42 48.60 19.63 1.8734 1 2 77 48.68 1.24 1.8703 0 1 104 49.24 8.97 1.8505 1 3 37 49.67 1.41 1.8356 0 2 94 50.17 1.58 1.8184 2 2 51 50.35 6.09 1.8123 2 1 82 50.48 1.35 1.8079 3 1 44 50.71 12.47 1.8003 1 2 83 51.07 5.89 1.7884 3 1 47 51.43 6.79 1.7767 2 1 85 51.54 1.34 1.7731 0 4 2 51.67 1.16 1.7690 0 4 8 51.75 2.20 1.7666 4 0 10 51.80 6.72 1.7650 1 2 86 52.08 1.47 1.7561 4 0 16 52.13 3.26 1.7545 1 3 52 52.18 1.54 1.7530 0 2 100 52.35 2.82 1.7476 3 1 53 53.04 3.18 1.7265 3 1 56 53.09 1.37 1.7249 2 2 63 53.19 2.54 1.7220 4 0 28 53.52 2.09 1.7123 1 3 58 53.66 27.33 1.7081 2 1 91 54.26 1.90 1.6906 1 3 61 54.47 3.83 1.6846 0 3 84 54.47 6.78 1.6846 3 0 84 54.51 1.75 1.6834 3 1 62 54.56 4.03 1.6820 0 4 38 54.62 1.31 1.6804 0 0 120 54.81 9.57 1.6750 2 1 94 55.03 1.15 1.6688 1 3 64 55.19 7.59 1.6642 1 2 95 55.57 3.31 1.6539 0 4 44 55.93 3.31 1.6440 4 0 46 55.97 2.81 1.6429 2 1 97 56.10 1.31 1.6394 3 1 68 56.36 17.42 1.6323 1 2 98 56.55 2.64 1.6273 3 2 1 56.59 2.16 1.6264 0 3 90 56.59 1.68 1.6264 3 0 90 56.65 8.01 1.6248 3 2 7 57.11 3.26 1.6128 4 0 52 57.16 8.93 1.6116 2 1 100 57.23 2.09 1.6097 0 1 122 57.41 1.01 1.6052 2 2 78 57.56 14.77 1.6013 1 2 101 57.61 1.33 1.6001 2 3 23 57.80 1.15 1.5951 3 1 74 57.97 3.14 1.5909 0 4 56 58.20 1.51 1.5851 1 0 124 58.36 4.85 1.5811 2 1 103 58.42 2.04 1.5798 4 0 58 58.46 2.48 1.5787 3 2 31 58.77 3.81 1.5711 1 2 104 59.26 7.19 1.5594 3 2 37 59.36 2.11 1.5570 0 4 62 59.40 1.85 1.5559 2 3 38 59.59 4.71 1.5515 2 1 106 59.71 7.94 1.5487 3 2 40 59.74 69.24 1.5480 4 1 0 59.76 11.05 1.5475 1 4 3 59.76 15.38 1.5475 4 1 3 59.90 1.59 1.5443 4 1 9 60.10 1.38 1.5395 0 2 118 60.17 1.31 1.5379 0 1 128 60.36 10.80 1.5336 2 3 44 60.70 3.50 1.5256 3 2 46 60.83 2.24 1.5227 2 1 109 60.88 7.70 1.5216 2 3 47 62.03 1.79 1.4963 2 3 53 62.10 6.81 1.4947 2 1 112 62.64 1.26 1.4830 2 3 56 62.65 2.44 1.4829 1 4 39 62.65 1.13 1.4829 4 1 39 63.10 1.19 1.4733 1 4 42 63.59 1.21 1.4631 4 1 45 63.72 3.62 1.4604 1 1 129 63.74 1.85 1.4601 3 2 61 64.68 3.15 1.4411 2 1 118 64.75 4.24 1.4398 2 0 128 64.82 2.07 1.4384 4 0 82 65.25 1.48 1.4300 4 1 54 65.70 1.26 1.4212 0 2 130 66.00 1.30 1.4154 2 1 121 66.21 2.13 1.4116 0 1 140 66.65 5.59 1.4033 1 1 135 67.23 2.81 1.3924 1 0 142 69.16 6.80 1.3583 1 2 128 70.08 2.47 1.3426 2 1 130 70.22 2.42 1.3404 4 2 2 70.39 1.85 1.3376 2 4 10 70.56 2.25 1.3348 4 2 14 71.81 1.16 1.3146 1 4 81 71.90 1.40 1.3131 3 3 42 71.95 1.36 1.3123 1 2 134 72.36 1.22 1.3059 3 3 45 72.68 2.62 1.3009 4 1 84 72.68 3.35 1.3009 1 4 84 72.76 1.27 1.2997 4 2 38 73.17 2.17 1.2934 4 2 41 73.37 1.99 1.2904 3 3 51 74.50 1.06 1.2736 1 4 90 74.50 1.52 1.2736 4 1 90 77.58 1.22 1.2306 4 2 65 77.81 3.75 1.2275 1 5 44 78.97 1.09 1.2123 3 1 131 79.22 1.95 1.2091 0 4 122 79.92 4.11 1.2003 0 0 168 80.06 1.35 1.1986 4 0 124 81.83 1.28 1.1770 2 4 82 82.92 1.22 1.1644 0 6 30 82.92 2.24 1.1643 3 2 121 82.97 1.48 1.1638 4 2 86 83.11 1.36 1.1622 3 1 140 84.02 1.49 1.1518 1 1 168 84.06 1.57 1.1515 1 3 142 84.46 1.01 1.1470 2 4 91 85.39 1.53 1.1368 2 4 94 85.86 1.70 1.1319 2 3 128 86.02 1.01 1.1302 3 4 44 86.31 1.05 1.1271 0 6 54 86.31 1.19 1.1271 6 0 54 86.68 4.73 1.1232 4 2 98 87.16 1.49 1.1183 2 3 131 87.18 1.23 1.1180 0 4 140 87.35 2.43 1.1164 2 4 100 87.68 1.30 1.1130 4 2 101 88.13 1.65 1.1085 4 0 142 89.42 1.18 1.0958 2 4 106 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.