Takeuchiite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100047 Norrestam R, Bovin J-O Zeitschrift fur Kristallographie 181 (1987) 135-149 The crystal structure of takeuchiite, Mg1.71Mn1.29BO5: A combined single crystal X-ray and HRTEM study Locality: Langban mine, Sweden _database_code_amcsd 0010977 CELL PARAMETERS: 27.5530 12.5310 6.0071 90.000 90.000 90.000 SPACE GROUP: Pnnm ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.24830 0.840 0.418 Mn 0.00000 0.00000 0.24830 0.160 0.418 Mg 0.04760 0.48210 0.00000 0.290 1.303 Mn 0.04760 0.48210 0.00000 0.210 1.303 Mn 0.00000 0.50000 0.50000 1.000 0.261 Mg -0.00330 0.27730 0.24770 0.820 0.434 Mn -0.00330 0.27730 0.24770 0.180 0.434 Mg 0.16830 0.50790 0.24890 0.890 0.442 Mn 0.16830 0.50790 0.24890 0.110 0.442 Mg 0.16260 0.06400 0.25290 0.940 0.490 Mn 0.16260 0.06400 0.25290 0.060 0.490 Mg 0.07630 0.41180 0.00000 1.000 1.698 Mn 0.08340 0.38800 0.50000 1.000 0.332 Mg 0.15890 0.28760 0.00000 0.690 1.516 Mn 0.15890 0.28760 0.00000 0.310 1.516 Mn 0.16970 0.28670 0.50000 1.000 0.268 Mg 0.25240 0.16920 0.00000 0.570 0.332 Mn 0.25240 0.16920 0.00000 0.430 0.332 Mn 0.25230 0.16960 0.50000 1.000 0.426 Mg 0.33170 0.28720 0.25130 0.800 0.324 Mn 0.33170 0.28720 0.25130 0.200 0.324 Mn 0.41640 0.39330 0.00000 1.000 0.332 Mn 0.41630 0.39220 0.50000 1.000 0.276 B 0.07170 0.14250 0.00000 1.000 0.568 B 0.07170 0.14250 0.50000 1.000 0.568 B 0.40530 0.14630 0.00000 1.000 0.592 B 0.40530 0.14630 0.50000 1.000 0.592 B 0.26060 0.42970 0.00000 1.000 0.774 B 0.26060 0.42970 0.50000 1.000 0.774 O -0.03960 0.13830 0.24770 1.000 0.474 O 0.12780 -0.07650 0.25040 1.000 0.545 O 0.13180 0.36020 0.28140 1.000 0.545 O 0.29630 0.14600 0.25840 1.000 0.687 O 0.46430 -0.07770 0.21680 1.000 0.490 O 0.20370 0.20850 0.27240 1.000 0.529 O 0.04660 0.23640 0.00000 1.000 0.568 O 0.04660 0.23640 0.50000 1.000 0.568 O 0.04660 0.04620 0.00000 1.000 0.568 O 0.04660 0.04620 0.50000 1.000 0.568 O 0.12210 0.13890 0.00000 1.000 0.568 O 0.12210 0.13890 0.50000 1.000 0.568 O 0.38100 0.05030 0.00000 1.000 0.592 O 0.38100 0.05030 0.50000 1.000 0.592 O 0.45510 0.15130 0.00000 1.000 0.592 O 0.45510 0.15130 0.50000 1.000 0.592 O 0.37890 0.23980 0.00000 1.000 0.592 O 0.37890 0.23980 0.50000 1.000 0.592 O 0.28370 0.33300 0.00000 1.000 0.774 O 0.28370 0.33300 0.50000 1.000 0.774 O 0.20990 0.43510 0.00000 1.000 0.774 O 0.20990 0.43510 0.50000 1.000 0.774 O 0.28720 0.52320 0.00000 1.000 0.774 O 0.28720 0.52320 0.50000 1.000 0.774 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 25 +/- 11 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 9.910291628 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.14 1.17 6.2655 0 2 0 14.50 2.70 6.1095 1 2 0 14.67 5.28 6.0364 4 1 0 15.10 8.53 5.8692 1 0 1 15.54 21.54 5.7034 2 2 0 16.36 2.74 5.4169 0 1 1 16.68 15.02 5.3151 1 1 1 17.13 88.53 5.1758 3 2 0 17.58 2.71 5.0444 5 1 0 17.59 4.74 5.0412 2 1 1 21.48 4.37 4.1361 2 2 1 22.68 3.70 3.9211 3 2 1 23.40 1.63 3.8022 3 3 0 23.69 1.83 3.7552 7 1 0 24.03 1.82 3.7039 6 2 0 26.85 6.88 3.3210 8 1 0 27.77 1.48 3.2128 3 3 1 29.09 4.49 3.0700 4 3 1 29.75 26.29 3.0036 0 0 2 30.68 2.00 2.9144 7 2 1 30.78 2.30 2.9045 1 1 2 31.22 1.21 2.8646 7 3 0 31.31 5.08 2.8573 2 1 2 31.37 5.19 2.8517 4 4 0 32.55 12.25 2.7506 9 2 0 32.89 44.44 2.7234 5 4 0 33.24 1.03 2.6954 1 2 2 33.29 1.87 2.6910 10 1 0 33.32 4.59 2.6891 4 1 2 33.73 7.44 2.6576 2 2 2 33.73 1.61 2.6573 8 3 0 34.66 72.61 2.5879 6 4 0 34.69 1.19 2.5857 7 3 1 35.60 1.07 2.5222 10 2 0 35.62 8.22 2.5206 4 2 2 35.72 100.00 2.5136 6 0 2 35.91 2.86 2.5009 9 2 1 35.98 4.29 2.4959 1 5 0 36.22 3.92 2.4804 5 4 1 36.46 1.79 2.4645 6 1 2 36.59 2.85 2.4559 10 1 1 36.66 16.78 2.4512 7 4 0 36.99 3.90 2.4301 8 3 1 37.45 5.53 2.4012 2 3 2 38.18 8.87 2.3569 3 3 2 38.38 8.68 2.3456 7 1 2 38.59 1.76 2.3329 6 2 2 38.96 2.93 2.3119 11 0 1 39.24 5.80 2.2961 12 0 0 39.72 1.38 2.2695 7 4 1 40.49 16.10 2.2276 8 1 2 41.03 29.59 2.1999 6 5 0 41.66 6.86 2.1681 0 4 2 41.79 4.96 2.1614 1 4 2 42.77 4.87 2.1140 7 5 0 42.77 1.30 2.1140 12 1 1 43.66 1.22 2.0730 7 3 2 43.83 2.82 2.0657 6 5 1 43.84 4.08 2.0649 2 6 0 44.49 4.33 2.0365 3 6 0 44.67 54.77 2.0285 9 2 2 44.93 3.24 2.0175 5 4 2 45.24 5.71 2.0043 10 1 2 45.38 7.51 1.9987 4 6 0 45.58 10.90 1.9902 8 3 2 45.98 1.33 1.9738 13 1 1 46.31 6.04 1.9605 6 4 2 46.50 3.96 1.9529 5 6 0 47.05 16.15 1.9315 10 2 2 47.36 1.98 1.9196 1 5 2 47.68 21.69 1.9074 9 3 2 47.90 2.62 1.8990 7 4 2 47.97 1.08 1.8964 4 6 1 48.48 1.11 1.8776 14 2 0 49.40 1.89 1.8449 7 6 0 49.57 1.62 1.8389 11 2 2 49.94 7.17 1.8261 10 3 2 51.15 1.24 1.7858 8 6 0 51.49 3.21 1.7748 6 5 2 51.59 1.39 1.7717 11 5 0 51.87 7.94 1.7627 15 2 0 52.05 2.73 1.7571 3 7 0 52.23 1.68 1.7514 12 2 2 53.80 3.08 1.7038 10 4 2 53.88 1.15 1.7016 2 6 2 54.43 2.04 1.6856 3 6 2 55.20 5.84 1.6639 4 6 2 56.10 11.17 1.6393 11 4 2 56.18 2.68 1.6373 5 6 2 56.90 1.49 1.6183 13 5 0 57.36 1.16 1.6064 10 1 3 57.64 1.54 1.5992 8 3 3 57.92 6.21 1.5921 14 2 2 58.56 24.46 1.5764 12 4 2 58.73 2.84 1.5720 7 6 2 59.06 1.44 1.5640 11 0 3 59.07 6.54 1.5638 1 8 0 59.38 4.32 1.5563 2 8 0 59.62 1.00 1.5507 7 4 3 59.85 1.87 1.5453 9 7 0 60.30 4.28 1.5350 8 6 2 60.45 8.57 1.5315 14 3 2 60.94 20.31 1.5202 15 2 2 61.10 38.93 1.5166 3 7 2 61.15 4.50 1.5156 13 4 2 61.77 32.94 1.5018 0 0 4 62.04 2.64 1.4960 9 6 2 62.75 1.03 1.4808 6 5 3 63.40 10.89 1.4672 15 3 2 63.95 1.55 1.4558 10 6 2 64.62 3.99 1.4423 3 2 4 64.76 5.09 1.4395 17 4 0 66.47 1.87 1.4067 16 3 2 67.53 2.67 1.3871 1 8 2 67.82 2.00 1.3819 2 8 2 68.19 10.01 1.3753 18 4 0 68.25 2.75 1.3741 9 7 2 68.84 2.40 1.3638 18 0 2 68.96 1.33 1.3617 10 8 0 68.98 2.43 1.3615 4 8 2 69.84 1.93 1.3467 5 8 2 70.97 2.45 1.3281 11 8 0 71.59 2.77 1.3181 9 2 4 71.72 2.90 1.3160 19 4 0 71.78 6.32 1.3151 5 4 4 71.93 1.30 1.3126 7 9 0 72.12 1.34 1.3097 7 8 2 72.33 3.51 1.3063 18 5 0 72.81 12.94 1.2989 6 4 4 73.61 1.02 1.2868 1 5 4 73.78 4.15 1.2842 21 2 0 74.03 3.81 1.2805 7 4 4 75.47 1.79 1.2597 13 8 0 75.67 2.99 1.2568 12 0 4 76.44 1.37 1.2460 20 1 2 76.86 3.91 1.2403 6 5 4 78.54 1.44 1.2180 6 9 2 79.26 1.10 1.2087 3 6 4 79.90 2.15 1.2006 4 6 4 80.72 1.22 1.1905 5 6 4 84.37 7.37 1.1480 24 0 0 84.81 2.78 1.1431 15 2 4 86.93 1.95 1.1207 11 10 0 88.99 3.26 1.1000 12 10 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.