Fluor-elbaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130035 Bosi F, Agrosi G, Lucchesi S, Melchiorre G, Scandale E American Mineralogist 90 (2005) 1661-1668 Mn-tourmaline from island of Elba (Italy): Crystal chemistry. Sample: Tsl2y Locality: Elba, Italy _database_code_amcsd 0003942 CELL PARAMETERS: 15.9090 15.9090 7.1254 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.00000 0.23267 0.786 1.777 Ca 0.00000 0.00000 0.23267 0.021 1.777 K 0.00000 0.00000 0.23267 0.008 1.777 Al 0.12318 0.06159 0.62744 0.422 0.655 Li 0.12318 0.06159 0.62744 0.283 0.655 Mn 0.12318 0.06159 0.62744 0.281 0.655 Ti 0.12318 0.06159 0.62744 0.011 0.655 Zn 0.12318 0.06159 0.62744 0.003 0.655 Al 0.29758 0.26086 0.61151 0.991 0.403 Mn 0.29758 0.26086 0.61151 0.009 0.403 Si 0.19192 0.18996 0.00000 0.996 0.317 Al 0.19192 0.18996 0.00000 0.003 0.317 B 0.19192 0.18996 0.00000 0.001 0.317 B 0.10969 0.21938 0.45457 1.000 0.395 F 0.00000 0.00000 0.78262 0.648 4.737 OH 0.00000 0.00000 0.78262 0.352 4.737 O 0.06091 0.12182 0.48293 1.000 1.516 O 0.26857 0.13429 0.50990 1.000 0.813 O 0.09335 0.18670 0.07149 1.000 0.592 O 0.18670 0.09335 0.09304 1.000 0.624 O 0.19695 0.18684 0.77565 1.000 0.537 O 0.28554 0.28578 0.08043 1.000 0.442 O 0.20989 0.27071 0.44137 1.000 0.568 H 0.26640 0.13320 0.38180 1.000 7.106 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: 7.556415280 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.12 4.16 7.9545 1 1 0 13.99 26.44 6.3291 1 0 1 17.91 19.98 4.9526 0 2 1 19.33 14.47 4.5925 3 0 0 21.13 56.04 4.2043 2 1 1 22.35 71.94 3.9773 2 2 0 25.83 49.24 3.4492 0 1 2 26.47 12.65 3.3675 1 3 1 28.79 4.63 3.1011 4 0 1 29.71 12.43 3.0065 4 1 0 30.40 65.29 2.9404 1 2 2 30.95 5.85 2.8893 3 2 1 34.42 5.27 2.6058 3 1 2 34.91 100.00 2.5700 0 5 1 36.28 1.11 2.4763 0 4 2 36.75 2.27 2.4456 2 4 1 37.88 8.24 2.3751 0 0 3 38.06 13.38 2.3644 2 3 2 38.51 18.77 2.3376 5 1 1 39.23 2.48 2.2963 6 0 0 41.43 11.31 2.1797 5 0 2 41.85 12.64 2.1586 4 3 1 42.87 5.24 2.1097 0 3 3 42.87 5.40 2.1097 3 0 3 43.03 7.09 2.1022 4 2 2 44.43 12.66 2.0392 2 2 3 44.58 36.75 2.0324 1 5 2 44.98 6.26 2.0153 1 6 1 45.62 3.23 1.9886 4 4 0 47.57 31.27 1.9114 3 4 2 47.95 1.82 1.8972 3 5 1 48.87 5.16 1.8637 1 4 3 49.38 7.66 1.8454 6 2 1 49.98 1.33 1.8249 7 1 0 50.42 1.04 1.8098 6 1 2 51.67 4.20 1.7691 3 3 3 51.75 2.60 1.7666 1 0 4 53.10 1.77 1.7246 0 2 4 53.16 1.16 1.7228 5 3 2 54.50 3.04 1.6838 2 6 2 55.68 16.46 1.6509 0 6 3 55.68 3.99 1.6509 6 0 3 56.15 15.06 1.6381 2 7 1 57.97 16.45 1.5909 5 5 0 58.32 3.21 1.5823 4 0 4 58.37 2.85 1.5809 4 5 2 58.70 2.03 1.5728 8 1 1 59.57 1.76 1.5519 3 2 4 59.95 4.02 1.5429 4 6 1 60.48 5.16 1.5308 9 0 0 60.87 5.20 1.5219 7 2 2 61.19 1.46 1.5147 7 3 1 61.71 3.78 1.5033 8 2 0 62.04 14.65 1.4960 0 5 4 63.25 3.07 1.4702 2 4 4 63.30 1.67 1.4691 1 8 2 64.38 3.82 1.4471 1 7 3 64.45 16.39 1.4457 5 1 4 64.50 5.22 1.4446 6 4 2 65.31 3.86 1.4287 7 4 0 65.89 3.53 1.4175 0 1 5 66.00 2.03 1.4155 1 9 1 66.00 6.10 1.4155 6 5 1 66.75 1.53 1.4014 3 6 3 66.75 4.55 1.4014 6 3 3 66.81 12.39 1.4002 4 3 4 68.33 1.54 1.3727 3 8 1 69.49 10.43 1.3527 10 0 1 70.33 3.27 1.3385 5 6 2 71.11 3.61 1.3257 6 6 0 71.36 4.28 1.3218 5 5 3 71.42 2.89 1.3207 3 5 4 71.67 3.22 1.3168 0 4 5 72.25 11.45 1.3077 10 1 0 72.55 1.30 1.3029 6 2 4 72.60 2.41 1.3021 8 3 2 72.80 2.05 1.2991 2 3 5 72.90 1.35 1.2976 5 7 1 73.73 1.52 1.2850 0 10 2 74.02 1.90 1.2807 8 4 1 74.49 4.36 1.2737 9 3 0 74.73 2.29 1.2702 2 8 3 75.04 10.56 1.2658 5 0 5 75.91 3.88 1.2534 5 4 4 77.36 4.31 1.2336 0 11 1 78.17 1.58 1.2228 4 8 2 78.46 1.46 1.2190 2 10 1 79.45 2.62 1.2062 3 4 5 80.96 1.98 1.1876 0 0 6 81.73 2.95 1.1782 11 1 1 84.21 1.28 1.1497 3 0 6 84.59 5.63 1.1456 10 1 3 85.78 1.00 1.1327 1 11 2 86.75 2.17 1.1225 9 3 3 88.53 1.08 1.1045 1 4 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.