Taramellite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R110043 Mazzi F, Rossi G American Mineralogist 65 (1980) 123-128 The crystal structure of taramellite Locality: Candoglia, Italy _database_code_amcsd 0000772 CELL PARAMETERS: 12.2070 13.9840 7.1480 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Pmmn ATOM X Y Z OCCUPANCY ISO(B) Ba 0.75000 0.25000 0.23940 1.000 1.096 Ba 0.25000 0.25000 0.46590 1.000 1.604 Ba 0.25000 0.47490 0.00700 1.000 0.829 Fe 0.62950 0.50200 0.47650 0.750 0.744 Ti 0.62950 0.50200 0.47650 0.250 0.744 Si 0.48940 0.36620 0.20480 1.000 0.533 Si 0.47360 0.64410 0.20730 1.000 0.457 B 0.25000 0.65930 0.27730 1.000 0.637 O 0.50620 0.25000 0.22120 1.000 0.827 O 0.52070 0.75000 0.26840 1.000 0.768 O 0.25000 0.57670 0.40880 1.000 0.723 O 0.75000 0.57150 0.36230 1.000 1.258 O 0.53880 0.60920 0.01670 1.000 0.867 O 0.37980 0.40010 0.31350 1.000 0.835 O 0.60730 0.41100 0.26170 1.000 0.793 O 0.34560 0.64820 0.14790 1.000 0.735 O 0.49460 0.57220 0.37630 1.000 0.950 O 0.25000 0.75000 0.38030 1.000 0.657 Cl 0.25000 0.25000 -0.00880 0.890 2.252 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 18.62076101 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.66 24.24 6.9920 0 2 0 13.91 13.02 6.3647 0 1 1 14.51 30.04 6.1035 2 0 0 15.70 9.73 5.6436 1 1 1 19.19 2.40 4.6256 1 2 1 20.16 11.68 4.4053 2 1 1 20.39 4.59 4.3546 1 3 0 22.78 4.59 3.9045 0 3 1 23.00 82.96 3.8671 2 2 1 23.93 27.11 3.7189 1 3 1 24.91 3.47 3.5740 0 0 2 25.18 3.49 3.5362 3 0 1 25.48 14.94 3.4960 0 4 0 25.99 1.11 3.4283 3 1 1 26.76 65.34 3.3313 1 1 2 27.11 15.67 3.2891 2 3 1 28.04 64.44 3.1824 0 2 2 28.28 6.77 3.1556 3 2 1 28.42 9.98 3.1405 0 4 1 28.95 50.95 3.0841 2 0 2 29.00 7.86 3.0794 1 2 2 29.13 2.04 3.0654 3 3 0 29.26 39.53 3.0517 4 0 0 29.37 15.22 3.0415 1 4 1 29.44 100.00 3.0336 2 4 0 31.71 7.54 2.8218 2 2 2 31.76 12.45 2.8173 3 3 1 31.89 23.28 2.8067 4 0 1 32.00 17.21 2.7969 4 2 0 32.05 12.85 2.7925 2 4 1 32.41 5.16 2.7627 1 3 2 32.54 1.34 2.7518 4 1 1 32.85 11.33 2.7262 1 5 0 33.37 2.25 2.6852 3 0 2 34.00 18.24 2.6371 3 1 2 34.43 71.25 2.6046 4 2 1 34.43 4.59 2.6045 0 5 1 35.23 3.32 2.5472 1 5 1 35.82 2.39 2.5067 3 2 2 35.93 41.50 2.4992 0 4 2 37.40 19.31 2.4044 4 3 1 37.55 6.10 2.3955 2 5 1 38.32 2.56 2.3488 0 1 3 38.50 3.85 2.3385 1 0 3 38.70 11.78 2.3268 3 3 2 38.94 5.58 2.3128 2 4 2 39.08 3.01 2.3048 3 5 0 39.18 4.01 2.2990 4 4 0 39.35 2.88 2.2895 4 1 2 39.98 5.88 2.2553 0 2 3 40.65 4.71 2.2195 2 0 3 40.68 8.22 2.2178 1 2 3 40.72 2.04 2.2159 0 6 1 40.97 3.86 2.2026 4 2 2 40.98 2.20 2.2026 0 5 2 41.15 2.76 2.1937 5 2 1 41.15 1.37 2.1936 3 5 1 41.25 11.79 2.1886 4 4 1 41.41 3.47 2.1802 1 6 1 41.67 25.90 2.1676 1 5 2 42.45 1.13 2.1296 3 4 2 42.61 1.13 2.1216 0 3 3 42.74 10.20 2.1155 2 2 3 43.29 7.99 2.0902 1 3 3 43.45 8.12 2.0828 2 6 1 43.56 5.39 2.0775 4 3 2 43.73 12.07 2.0700 5 3 1 44.04 6.06 2.0561 3 0 3 44.53 2.80 2.0345 6 0 0 45.25 1.73 2.0040 2 3 3 45.46 14.60 1.9953 5 1 2 46.01 1.44 1.9726 3 2 3 46.04 1.99 1.9715 1 7 0 46.52 5.89 1.9522 0 6 2 46.73 2.92 1.9438 1 4 3 46.88 2.58 1.9379 6 1 1 46.91 20.92 1.9370 3 5 2 47.14 4.37 1.9277 1 6 2 47.15 1.89 1.9275 5 4 1 47.24 4.10 1.9240 0 7 1 47.86 8.57 1.9005 1 7 1 48.30 14.73 1.8844 6 2 1 48.38 1.70 1.8812 3 3 3 48.47 4.03 1.8781 4 0 3 48.99 2.84 1.8594 2 6 2 49.19 5.78 1.8523 4 6 0 49.56 1.44 1.8392 5 5 0 50.31 26.94 1.8138 4 2 3 50.92 3.04 1.7932 3 7 0 50.93 19.79 1.7930 4 6 1 51.11 11.51 1.7870 0 0 4 51.57 4.56 1.7723 3 4 3 51.70 5.55 1.7681 6 0 2 52.01 12.43 1.7584 6 4 0 52.34 10.97 1.7480 0 8 0 52.39 1.17 1.7464 5 4 2 52.62 9.20 1.7393 3 7 1 53.43 2.71 1.7150 2 0 4 53.45 2.58 1.7142 1 2 4 53.68 3.57 1.7075 6 4 1 53.76 1.65 1.7052 5 0 3 54.14 2.02 1.6942 7 0 1 55.03 1.75 1.6686 0 3 4 55.12 1.32 1.6661 0 6 3 55.47 2.48 1.6566 3 5 3 55.55 10.24 1.6544 4 4 3 55.68 5.29 1.6508 1 6 3 55.91 2.39 1.6445 4 6 2 56.05 2.41 1.6408 5 6 1 56.25 7.08 1.6354 5 5 2 57.24 1.44 1.6095 2 3 4 57.32 6.03 1.6073 2 6 3 57.48 1.36 1.6033 6 5 1 57.55 1.90 1.6014 5 3 3 57.92 1.15 1.5923 7 3 1 57.96 7.12 1.5912 0 4 4 59.34 2.99 1.5575 7 1 2 59.77 3.47 1.5472 6 0 3 59.99 2.89 1.5421 4 0 4 60.02 1.35 1.5413 1 9 0 60.09 12.86 1.5397 2 4 4 60.39 2.27 1.5328 4 1 4 60.40 1.54 1.5327 6 6 0 60.40 8.16 1.5326 5 4 3 60.54 1.30 1.5293 7 2 2 60.69 13.42 1.5259 8 0 0 60.92 2.75 1.5207 2 8 2 61.00 2.55 1.5189 1 7 3 61.10 1.52 1.5168 4 8 0 61.35 3.35 1.5111 5 7 1 61.37 4.46 1.5107 6 2 3 61.59 3.33 1.5059 4 2 4 61.92 2.60 1.4986 6 6 1 62.52 1.56 1.4855 7 3 2 62.60 1.67 1.4838 8 1 1 62.61 3.98 1.4838 4 8 1 63.63 5.34 1.4624 4 6 3 64.16 1.23 1.4515 3 9 0 64.64 1.23 1.4420 5 0 4 65.10 4.16 1.4328 3 7 3 65.27 1.29 1.4296 0 0 5 65.63 1.24 1.4225 3 9 1 65.65 1.23 1.4222 0 1 5 66.01 9.99 1.4153 1 9 2 66.17 1.01 1.4123 3 5 4 66.24 1.18 1.4109 4 4 4 66.32 2.08 1.4094 0 8 3 66.44 1.49 1.4072 7 0 3 66.91 4.47 1.3985 8 4 0 67.03 2.26 1.3963 4 8 2 67.64 1.95 1.3851 2 1 5 67.95 1.05 1.3796 7 2 3 68.14 1.28 1.3762 5 6 3 68.15 6.54 1.3759 8 2 2 68.65 8.09 1.3672 7 5 2 68.77 1.92 1.3651 2 2 5 69.10 2.90 1.3594 4 9 1 69.95 7.40 1.3449 3 9 2 70.09 2.26 1.3426 6 0 4 70.62 1.11 1.3337 2 3 5 70.74 2.52 1.3318 3 8 3 71.20 1.09 1.3244 3 2 5 71.22 1.68 1.3240 1 7 4 71.86 1.33 1.3137 7 7 0 72.59 7.25 1.3023 8 4 2 72.60 1.72 1.3023 0 10 2 72.94 1.78 1.2970 5 7 3 73.10 7.09 1.2946 4 0 5 73.19 4.81 1.2932 2 4 5 73.26 3.35 1.2921 7 7 1 73.46 2.98 1.2890 6 6 3 73.95 1.33 1.2817 5 5 4 73.98 1.30 1.2812 9 3 1 74.55 3.63 1.2730 4 2 5 74.66 5.67 1.2713 4 10 0 75.04 1.15 1.2658 3 7 4 75.13 1.43 1.2644 1 11 0 75.18 1.03 1.2638 8 2 3 75.24 2.49 1.2629 9 1 2 75.91 2.98 1.2534 6 4 4 76.04 2.14 1.2516 4 10 1 76.19 4.30 1.2496 0 8 4 76.44 1.05 1.2461 2 5 5 76.50 2.57 1.2452 9 4 1 76.51 2.45 1.2451 1 11 1 77.57 5.36 1.2307 5 9 2 78.33 1.32 1.2207 10 0 0 78.33 1.40 1.2207 4 7 4 79.77 2.47 1.2022 8 6 2 79.93 1.03 1.2002 1 10 3 80.24 1.93 1.1963 3 11 1 80.31 1.08 1.1955 8 7 1 81.10 1.45 1.1858 10 2 1 82.02 1.91 1.1748 4 5 5 82.06 1.64 1.1744 0 2 6 82.52 1.78 1.1690 1 2 6 82.68 1.47 1.1672 1 9 4 83.27 3.40 1.1604 8 0 4 83.54 1.67 1.1573 1 7 5 83.62 1.64 1.1564 4 8 4 83.73 1.77 1.1552 10 0 2 83.75 1.79 1.1549 9 5 2 83.86 1.25 1.1537 6 2 5 83.90 1.23 1.1533 2 2 6 83.97 2.38 1.1525 10 4 0 84.15 1.15 1.1504 7 7 3 84.18 1.69 1.1501 0 12 1 84.23 2.89 1.1495 8 8 0 85.13 1.43 1.1397 10 2 2 86.84 1.33 1.1216 4 10 3 87.20 1.68 1.1178 3 7 5 87.29 1.31 1.1170 9 4 3 87.30 1.08 1.1169 1 11 3 87.60 2.26 1.1138 5 11 1 88.05 2.45 1.1093 6 4 5 88.12 1.01 1.1086 9 7 1 88.64 3.02 1.1034 7 9 2 88.85 4.24 1.1013 8 4 4 89.85 2.12 1.0916 1 5 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.