Warwickite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100067 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 _database_code_amcsd 0000417 CELL PARAMETERS: 9.2570 9.4150 3.1070 90.000 90.000 90.000 SPACE GROUP: Pnam ATOM X Y Z OCCUPANCY ISO(B) Mg 0.11490 0.56950 0.25000 0.620 0.720 Ti 0.11490 0.56950 0.25000 0.380 0.720 Mg 0.10320 0.18990 0.25000 0.960 0.440 Ti 0.10320 0.18990 0.25000 0.040 0.440 B 0.16730 0.87530 0.25000 1.000 0.660 O 0.02060 0.86530 0.25000 1.000 1.070 O 0.24880 0.75070 0.25000 1.000 1.010 O 0.23530 0.00740 0.25000 1.000 0.840 O 0.01180 0.38420 0.25000 1.000 0.870 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 2 MAX. ABS. INTENSITY / VOLUME**2: 11.16467871 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.41 27.38 6.6008 1 1 0 19.18 1.56 4.6285 2 0 0 21.17 21.16 4.1961 1 2 0 30.07 25.58 2.9722 1 3 0 30.29 4.40 2.9505 0 1 1 31.83 2.99 2.8112 1 1 1 34.53 40.51 2.5975 2 3 0 34.76 13.04 2.5807 3 2 0 34.78 100.00 2.5797 2 0 1 36.10 15.38 2.4880 2 1 1 40.12 1.51 2.2474 4 1 0 40.87 8.00 2.2080 0 3 1 41.02 1.45 2.2003 3 3 0 42.07 2.26 2.1477 1 3 1 42.39 16.89 2.1325 3 1 1 43.12 28.34 2.0980 2 4 0 45.52 4.71 1.9928 2 3 1 45.70 27.36 1.9852 3 2 1 49.09 2.89 1.8560 4 0 1 49.39 9.33 1.8452 1 5 0 50.09 4.12 1.8209 4 1 1 50.22 3.07 1.8166 5 1 0 50.85 22.54 1.7956 3 3 1 52.46 3.86 1.7442 2 5 0 52.64 1.57 1.7388 2 4 1 53.16 1.80 1.7229 5 2 0 57.20 4.55 1.6103 0 5 1 57.71 26.91 1.5975 4 3 1 57.82 4.00 1.5946 5 3 0 58.15 9.47 1.5865 1 5 1 58.89 3.16 1.5682 5 1 1 59.50 22.44 1.5535 0 0 2 59.78 3.79 1.5471 1 6 0 59.96 1.23 1.5428 6 0 0 61.55 24.41 1.5068 5 2 1 63.90 2.04 1.4569 1 2 2 65.37 3.44 1.4276 3 5 1 65.83 1.42 1.4187 5 3 1 66.89 2.80 1.3987 3 6 0 67.65 12.34 1.3849 1 6 1 67.67 2.88 1.3846 6 3 0 67.82 1.49 1.3818 6 0 1 68.10 3.48 1.3768 1 3 2 70.65 7.31 1.3333 2 3 2 70.79 3.03 1.3310 3 2 2 71.36 2.05 1.3218 4 5 1 71.46 1.89 1.3202 5 5 0 73.38 3.29 1.2903 6 4 0 74.53 5.77 1.2731 7 2 0 76.26 4.73 1.2485 2 4 2 77.30 1.50 1.2343 0 7 1 78.12 2.13 1.2235 1 7 1 80.48 1.43 1.1934 6 5 0 80.89 3.16 1.1884 1 5 2 81.53 1.01 1.1807 5 1 2 83.29 1.56 1.1601 2 5 2 83.55 2.54 1.1571 8 0 0 87.58 1.74 1.1141 6 5 1 87.71 1.89 1.1127 5 3 2 89.38 1.92 1.0962 1 6 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.