Fluor-uvite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100154 MacDonald D J, Hawthorne F C The Canadian Mineralogist 33 (1995) 849-858 The crystal chemistry of Si=Al substitution in tourmaline Sample: T77 Locality: East Africa _database_code_amcsd 0005441 CELL PARAMETERS: 15.9590 15.9590 7.2141 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.84080 0.716 1.074 Na 0.00000 0.00000 0.84080 0.255 1.074 Mg 0.06313 0.93687 0.43660 0.896 0.474 Ti 0.06313 0.93687 0.43660 0.011 0.474 V 0.06313 0.93687 0.43660 0.067 0.474 Li 0.06313 0.93687 0.43660 0.019 0.474 Cr 0.06313 0.93687 0.43660 0.007 0.474 Al 0.26166 0.29801 0.45290 0.917 0.426 Mg 0.26166 0.29801 0.45290 0.083 0.426 Si 0.19040 0.19216 0.06570 0.931 0.450 Al 0.19040 0.19216 0.06570 0.069 0.450 B 0.89020 0.10980 0.61440 1.000 0.545 F 0.00000 0.00000 0.29190 0.915 0.821 OH 0.00000 0.00000 0.29190 0.085 0.821 O 0.93938 0.06062 0.59140 1.000 0.782 OH 0.13382 0.86672 0.55590 1.000 0.742 O 0.90777 0.09223 -0.00660 1.000 0.892 O 0.09101 0.90899 -0.02790 1.000 0.876 O 0.18680 0.19610 0.28920 1.000 0.663 O 0.28540 0.28570 -0.01540 1.000 0.695 O 0.27020 0.20940 0.62380 1.000 0.719 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.609782232 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.09 1.68 7.9795 1 1 0 13.85 12.99 6.3953 1 0 1 17.77 41.46 4.9903 0 2 1 19.27 19.41 4.6070 3 0 0 21.00 53.13 4.2310 2 1 1 22.28 41.45 3.9897 2 2 0 25.52 51.50 3.4901 0 1 2 26.33 12.05 3.3850 1 3 1 27.90 1.37 3.1977 2 0 2 28.65 4.42 3.1162 4 0 1 29.62 16.47 3.0160 4 1 0 30.11 88.84 2.9682 1 2 2 30.80 12.87 2.9027 3 2 1 33.70 2.80 2.6598 3 3 0 34.13 5.14 2.6269 3 1 2 34.76 100.00 2.5812 0 5 1 35.99 3.77 2.4952 0 4 2 36.59 1.81 2.4559 2 4 1 37.40 6.09 2.4047 0 0 3 37.78 11.25 2.3814 2 3 2 38.35 23.76 2.3472 5 1 1 39.11 2.95 2.3035 6 0 0 40.77 2.99 2.2131 5 2 0 41.14 4.32 2.1940 5 0 2 41.68 18.09 2.1672 4 3 1 42.40 8.70 2.1318 0 3 3 42.40 3.03 2.1318 3 0 3 42.74 8.38 2.1155 4 2 2 43.96 19.96 2.0595 2 2 3 44.30 44.85 2.0449 1 5 2 44.80 5.51 2.0231 1 6 1 45.47 4.36 1.9949 4 4 0 47.28 38.16 1.9225 3 4 2 47.76 1.62 1.9044 7 0 1 47.76 3.13 1.9044 3 5 1 48.41 5.45 1.8802 1 4 3 49.19 6.89 1.8524 6 2 1 50.13 1.06 1.8198 6 1 2 51.07 3.67 1.7884 1 0 4 51.21 5.86 1.7838 3 3 3 52.43 1.59 1.7451 0 2 4 53.30 1.43 1.7186 5 4 1 54.19 3.69 1.6925 2 6 2 55.22 14.85 1.6634 0 6 3 55.22 5.24 1.6634 6 0 3 55.93 15.58 1.6441 2 7 1 57.66 3.01 1.5988 4 0 4 57.77 22.73 1.5959 5 5 0 58.06 2.71 1.5887 4 5 2 58.47 1.81 1.5784 8 1 1 58.91 3.75 1.5677 3 2 4 59.72 2.53 1.5484 4 6 1 60.27 5.08 1.5357 9 0 0 60.55 7.70 1.5292 7 2 2 60.95 2.16 1.5201 7 3 1 61.38 16.67 1.5105 0 5 4 61.49 5.37 1.5080 8 2 0 62.59 3.62 1.4841 2 4 4 62.97 1.84 1.4760 1 8 2 63.79 16.35 1.4591 5 1 4 63.91 5.57 1.4566 1 7 3 63.91 1.55 1.4566 7 1 3 64.17 5.30 1.4514 6 4 2 64.99 3.44 1.4350 0 1 5 65.08 4.32 1.4332 7 4 0 65.74 2.26 1.4205 1 9 1 65.74 4.96 1.4205 6 5 1 66.15 10.16 1.4126 4 3 4 66.27 1.37 1.4103 3 6 3 66.27 4.21 1.4103 6 3 3 68.06 1.22 1.3775 3 8 1 69.21 11.09 1.3574 10 0 1 69.98 2.85 1.3444 5 6 2 69.98 1.03 1.3444 9 1 2 70.75 2.52 1.3316 3 5 4 70.76 3.95 1.3314 0 4 5 70.86 3.33 1.3299 6 6 0 70.87 2.60 1.3297 5 5 3 71.88 1.89 1.3134 6 2 4 71.89 2.31 1.3132 2 3 5 71.98 11.08 1.3118 10 1 0 72.24 3.50 1.3078 8 3 2 73.36 1.10 1.2906 0 10 2 73.73 2.46 1.2851 8 4 1 74.13 12.44 1.2791 5 0 5 74.22 3.26 1.2777 9 3 0 74.23 1.75 1.2776 2 8 3 75.23 4.34 1.2631 5 4 4 76.34 1.35 1.2474 1 5 5 76.68 1.76 1.2428 7 5 2 77.04 4.21 1.2378 0 11 1 77.78 2.70 1.2279 4 8 2 78.14 1.83 1.2232 2 10 1 78.53 1.49 1.2180 3 4 5 79.76 1.79 1.2024 0 0 6 81.40 2.66 1.1822 11 1 1 83.01 1.55 1.1634 3 0 6 84.05 5.21 1.1516 10 1 3 86.08 1.65 1.1295 6 5 4 86.19 2.90 1.1283 9 3 3 89.29 2.00 1.0970 10 0 4 89.44 1.19 1.0956 3 3 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.