Pinakiolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R050636 Moore P B, Araki T American Mineralogist 59 (1974) 985-1004 Pinakiolite, Mg2MnO2[BO3]; warwickite, Mg(Mg0.5Ti0.5)O[BO3]; wightmanite, Mg5(O)(OH)5[BO3].nH2O: Crystal chemistry of complex 3 Angstrom wallpaper structures CELL PARAMETERS: 21.7890 6.0200 5.3350 90.000 95.450 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Mn 0.50000 0.50000 0.00000 1.000 0.730 Mn 0.50000 0.50000 0.50000 1.000 0.700 Mn 0.25030 0.00000 0.49930 1.000 0.570 Mg 0.50000 0.00000 0.00000 0.830 1.950 Mg 0.50000 0.00000 0.50000 0.770 2.060 Mg 0.25000 0.25000 0.00000 0.840 0.600 Mn 0.25000 0.25000 0.00000 0.160 0.600 Mg 0.38690 0.24970 0.70720 0.990 0.640 Fe 0.38690 0.24970 0.70720 0.010 0.640 B 0.13440 0.00000 0.80550 1.000 0.570 B 0.36920 0.00000 0.19860 1.000 0.850 O 0.39720 0.50000 -0.01620 1.000 0.730 O 0.39590 0.50000 0.43440 1.000 0.650 O 0.19080 0.00000 0.83320 1.000 0.740 O 0.40140 0.00000 -0.01660 1.000 1.020 O 0.40020 0.00000 0.43970 1.000 0.940 O 0.30580 0.00000 0.17130 1.000 0.890 O 0.51380 0.27550 0.25560 1.000 0.920 O 0.29370 0.25020 0.67750 1.000 0.760 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 19 +/- 5 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 8.790093790 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.15 1.58 10.8453 2 0 0 15.27 45.87 5.8007 1 1 0 16.35 92.74 5.4226 4 0 0 16.69 9.37 5.3109 0 0 1 17.89 21.72 4.9594 -2 0 1 19.18 23.03 4.6263 3 1 0 24.55 11.75 3.6260 4 0 1 24.63 3.80 3.6151 6 0 0 25.31 13.53 3.5195 5 1 0 28.52 4.34 3.1299 -6 0 1 29.68 27.35 3.0100 0 2 0 30.83 4.90 2.9004 2 2 0 31.22 3.44 2.8646 6 0 1 32.50 10.06 2.7551 7 1 0 33.04 91.85 2.7113 8 0 0 33.75 14.50 2.6554 0 0 2 33.99 3.18 2.6378 -2 0 2 34.07 5.36 2.6317 4 2 0 34.24 3.67 2.6187 0 2 1 34.87 7.28 2.5732 -2 2 1 35.56 2.16 2.5245 2 0 2 35.65 100.00 2.5187 2 2 1 35.72 5.81 2.5134 -8 0 1 36.23 52.97 2.4797 -4 0 2 36.87 2.55 2.4380 -1 1 2 37.43 12.77 2.4026 -4 2 1 37.61 2.56 2.3916 1 1 2 38.03 2.27 2.3659 -3 1 2 38.89 35.59 2.3160 4 2 1 39.17 6.00 2.3001 4 0 2 40.17 1.84 2.2449 3 1 2 40.18 12.86 2.2442 -6 0 2 40.31 3.21 2.2374 9 1 0 40.97 1.99 2.2030 -5 1 2 41.63 15.61 2.1695 -6 2 1 41.64 23.42 2.1691 10 0 0 43.55 6.24 2.0783 -10 0 1 43.62 13.68 2.0751 6 2 1 44.20 1.34 2.0493 6 0 2 44.29 1.67 2.0453 5 1 2 45.00 5.17 2.0145 8 2 0 45.39 1.59 1.9981 -7 1 2 45.48 15.52 1.9942 -8 0 2 45.55 67.42 1.9913 0 2 2 45.74 26.59 1.9838 -2 2 2 46.72 1.85 1.9444 10 0 1 46.98 4.07 1.9342 2 2 2 47.11 3.31 1.9293 -8 2 1 47.51 9.77 1.9139 -4 2 2 48.59 1.59 1.8739 11 1 0 49.51 19.47 1.8410 8 2 1 49.65 1.70 1.8360 7 1 2 50.33 7.88 1.8130 8 0 2 50.49 5.48 1.8075 12 0 0 51.00 1.52 1.7906 -9 1 2 51.83 1.87 1.7639 -10 0 2 51.96 1.87 1.7597 10 2 0 52.86 2.66 1.7321 -4 0 3 53.21 3.55 1.7214 2 0 3 53.59 2.28 1.7102 -10 2 1 55.21 1.09 1.6636 12 0 1 55.26 9.87 1.6624 -8 2 2 56.33 25.38 1.6333 10 2 1 57.48 1.54 1.6034 -1 3 2 58.01 1.54 1.5899 1 3 2 58.31 1.44 1.5823 -3 3 2 59.02 11.55 1.5650 -12 0 2 59.52 27.55 1.5530 8 2 2 59.67 10.47 1.5496 12 2 0 59.68 1.68 1.5493 14 0 0 59.88 1.23 1.5445 3 3 2 60.48 1.26 1.5307 -5 3 2 60.58 14.51 1.5284 -2 2 3 60.69 16.90 1.5259 0 2 3 60.87 17.98 1.5219 -10 2 2 60.90 21.36 1.5213 -12 2 1 61.63 32.32 1.5050 0 4 0 61.80 2.17 1.5013 -4 2 3 62.12 4.22 1.4943 2 2 3 63.03 1.07 1.4748 5 3 2 63.90 1.02 1.4568 -7 3 2 64.23 3.30 1.4502 4 4 0 64.29 1.53 1.4490 -6 2 3 64.73 1.28 1.4401 -2 4 1 64.81 2.14 1.4385 4 2 3 65.13 11.37 1.4323 12 0 2 65.90 4.96 1.4174 10 2 2 67.36 1.00 1.3902 7 3 2 67.45 5.45 1.3885 -12 2 2 67.98 2.22 1.3789 -8 2 3 68.70 2.30 1.3663 6 2 3 68.97 5.67 1.3617 -14 2 1 69.31 4.88 1.3557 16 0 0 70.65 3.82 1.3332 -2 0 4 70.88 2.14 1.3294 -12 0 3 70.99 7.23 1.3277 0 0 4 71.54 2.13 1.3189 -4 0 4 71.73 13.09 1.3159 8 4 0 71.98 2.03 1.3118 10 0 3 72.14 2.66 1.3093 0 4 2 72.55 1.11 1.3030 2 0 4 72.80 2.01 1.2991 -10 2 3 73.32 1.19 1.2912 -8 4 1 73.63 10.34 1.2866 -4 4 2 73.66 1.24 1.2861 14 0 2 73.69 2.39 1.2856 8 2 3 75.29 2.58 1.2622 4 0 4 75.49 2.84 1.2594 4 4 2 76.16 1.38 1.2500 -6 4 2 76.89 2.50 1.2398 -8 0 4 77.14 3.31 1.2365 10 4 0 77.17 1.36 1.2361 16 2 0 77.80 1.57 1.2276 -16 2 1 78.46 1.16 1.2190 -10 4 1 78.78 1.00 1.2148 0 2 4 79.31 1.36 1.2080 -4 2 4 79.84 4.20 1.2013 -8 4 2 82.95 1.13 1.1640 4 2 4 83.00 1.31 1.1635 16 0 2 83.48 2.54 1.1580 8 4 2 83.60 1.75 1.1566 12 4 0 84.18 7.53 1.1501 8 0 4 84.52 1.31 1.1464 -8 2 4 85.60 1.00 1.1346 -14 2 3 85.75 1.17 1.1330 2 4 3 86.79 5.07 1.1221 -12 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.