Taramellite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R160011 Mazzi F, Rossi G American Mineralogist 65 (1980) 123-128 The crystal structure of taramellite Locality: Candoglia, Italy _database_code_amcsd 0000772 CELL PARAMETERS: 12.2039 13.9582 7.1323 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 1.093 Ba 0.25000 0.25000 0.46590 1.000 1.599 Ba 0.25000 0.47490 0.00700 1.000 0.827 Fe 0.62950 0.50200 0.47650 0.750 0.742 Ti 0.62950 0.50200 0.47650 0.250 0.742 Si 0.48940 0.36620 0.20480 1.000 0.531 Si 0.47360 0.64410 0.20730 1.000 0.456 B 0.25000 0.65930 0.27730 1.000 0.636 O 0.50620 0.25000 0.22120 1.000 0.826 O 0.52070 0.75000 0.26840 1.000 0.766 O 0.25000 0.57670 0.40880 1.000 0.722 O 0.75000 0.57150 0.36230 1.000 1.256 O 0.53880 0.60920 0.01670 1.000 0.865 O 0.37980 0.40010 0.31350 1.000 0.833 O 0.60730 0.41100 0.26170 1.000 0.791 O 0.34560 0.64820 0.14790 1.000 0.732 O 0.49460 0.57220 0.37630 1.000 0.948 O 0.25000 0.75000 0.38030 1.000 0.655 Cl 0.25000 0.25000 -0.00880 0.890 2.245 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: 18.70743225 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.68 24.24 6.9791 0 2 0 13.94 13.01 6.3512 0 1 1 14.52 30.15 6.1020 2 0 0 15.73 9.73 5.6339 1 1 1 19.22 2.40 4.6174 1 2 1 20.18 11.70 4.4002 2 1 1 20.43 4.59 4.3475 1 3 0 22.82 4.59 3.8969 0 3 1 23.03 83.02 3.8620 2 2 1 23.97 27.10 3.7122 1 3 1 24.97 3.47 3.5661 0 0 2 25.20 3.49 3.5336 3 0 1 25.53 14.93 3.4896 0 4 0 26.01 1.11 3.4255 3 1 1 26.82 65.25 3.3245 1 1 2 27.15 15.67 3.2843 2 3 1 28.10 64.32 3.1756 0 2 2 28.31 6.78 3.1526 3 2 1 28.48 9.97 3.1345 0 4 1 29.00 50.91 3.0789 2 0 2 29.06 7.85 3.0733 1 2 2 29.16 2.04 3.0625 3 3 0 29.27 39.67 3.0510 4 0 0 29.42 15.20 3.0360 1 4 1 29.49 100.00 3.0292 2 4 0 31.77 7.54 2.8170 2 2 2 31.80 12.46 2.8140 3 3 1 31.90 23.34 2.8051 4 0 1 32.02 17.25 2.7955 4 2 0 32.10 12.84 2.7881 2 4 1 32.47 5.15 2.7572 1 3 2 32.56 1.35 2.7501 4 1 1 32.91 11.32 2.7213 1 5 0 33.41 2.25 2.6816 3 0 2 34.04 18.24 2.6335 3 1 2 34.46 71.39 2.6027 4 2 1 34.50 4.58 2.5996 0 5 1 35.30 3.31 2.5426 1 5 1 35.87 2.39 2.5032 3 2 2 36.01 41.41 2.4941 0 4 2 37.44 19.33 2.4023 4 3 1 37.61 6.09 2.3916 2 5 1 38.41 2.55 2.3437 0 1 3 38.58 3.84 2.3336 1 0 3 38.76 11.77 2.3234 3 3 2 39.01 5.56 2.3087 2 4 2 39.14 3.01 2.3018 3 5 0 39.22 4.02 2.2969 4 4 0 39.40 2.88 2.2870 4 1 2 40.07 5.86 2.2504 0 2 3 40.73 4.70 2.2152 2 0 3 40.77 8.20 2.2131 1 2 3 40.80 2.03 2.2117 0 6 1 41.02 3.86 2.2001 4 2 2 41.06 2.19 2.1982 0 5 2 41.17 2.76 2.1924 5 2 1 41.21 1.37 2.1905 3 5 1 41.29 11.80 2.1863 4 4 1 41.49 3.47 2.1762 1 6 1 41.75 25.86 2.1634 1 5 2 42.52 1.13 2.1263 3 4 2 42.71 1.13 2.1171 0 3 3 42.83 10.18 2.1114 2 2 3 43.38 7.96 2.0859 1 3 3 43.52 8.11 2.0793 2 6 1 43.62 5.39 2.0750 4 3 2 43.76 12.09 2.0685 5 3 1 44.12 6.05 2.0526 3 0 3 44.55 2.81 2.0340 6 0 0 45.34 1.73 2.0001 2 3 3 45.50 14.62 1.9935 5 1 2 46.09 1.44 1.9692 3 2 3 46.13 1.99 1.9679 1 7 0 46.61 5.87 1.9484 0 6 2 46.83 2.92 1.9398 1 4 3 46.90 2.59 1.9371 6 1 1 46.99 20.90 1.9339 3 5 2 47.20 1.89 1.9258 5 4 1 47.24 4.36 1.9241 1 6 2 47.34 4.09 1.9204 0 7 1 47.96 8.56 1.8970 1 7 1 48.32 14.77 1.8834 6 2 1 48.47 1.70 1.8780 3 3 3 48.55 4.02 1.8753 4 0 3 49.08 2.83 1.8561 2 6 2 49.26 5.78 1.8499 4 6 0 49.61 1.44 1.8375 5 5 0 50.39 26.91 1.8111 4 2 3 51.00 19.78 1.7907 4 6 1 51.01 3.04 1.7905 3 7 0 51.23 11.47 1.7831 0 0 4 51.66 4.55 1.7692 3 4 3 51.74 5.56 1.7668 6 0 2 52.04 12.46 1.7573 6 4 0 52.44 10.94 1.7448 0 8 0 52.45 1.17 1.7444 5 4 2 52.71 9.18 1.7366 3 7 1 53.54 2.71 1.7115 2 0 4 53.58 2.57 1.7105 1 2 4 53.72 3.57 1.7062 6 4 1 53.83 1.65 1.7031 5 0 3 54.16 2.03 1.6936 7 0 1 55.16 1.74 1.6650 0 3 4 55.24 1.31 1.6628 0 6 3 55.57 2.47 1.6537 3 5 3 55.64 10.22 1.6519 4 4 3 55.80 5.27 1.6475 1 6 3 56.00 2.39 1.6421 4 6 2 56.12 2.41 1.6389 5 6 1 56.32 7.08 1.6334 5 5 2 57.36 1.44 1.6063 2 3 4 57.44 6.01 1.6043 2 6 3 57.53 1.36 1.6019 6 5 1 57.64 1.90 1.5993 5 3 3 57.95 1.15 1.5914 7 3 1 58.09 7.09 1.5878 0 4 4 59.38 3.00 1.5565 7 1 2 59.84 3.47 1.5455 6 0 3 60.10 2.89 1.5394 4 0 4 60.14 1.35 1.5385 1 9 0 60.22 12.82 1.5366 2 4 4 60.46 1.54 1.5312 6 6 0 60.49 8.15 1.5305 5 4 3 60.51 2.26 1.5302 4 1 4 60.59 1.30 1.5282 7 2 2 60.71 13.47 1.5255 8 0 0 61.04 2.75 1.5180 2 8 2 61.13 2.54 1.5160 1 7 3 61.19 1.52 1.5146 4 8 0 61.43 3.35 1.5092 5 7 1 61.45 4.46 1.5090 6 2 3 61.70 3.32 1.5033 4 2 4 61.99 2.61 1.4971 6 6 1 62.58 1.56 1.4844 7 3 2 62.63 1.68 1.4833 8 1 1 62.71 3.97 1.4816 4 8 1 63.74 5.33 1.4600 4 6 3 64.28 1.23 1.4492 3 9 0 64.75 1.23 1.4398 5 0 4 65.23 4.15 1.4302 3 7 3 65.43 1.28 1.4265 0 0 5 65.76 1.24 1.4201 3 9 1 65.81 1.23 1.4191 0 1 5 66.15 9.96 1.4127 1 9 2 66.31 1.01 1.4096 3 5 4 66.37 1.18 1.4085 4 4 4 66.47 2.07 1.4066 0 8 3 66.51 1.49 1.4059 7 0 3 66.95 4.48 1.3978 8 4 0 67.15 2.26 1.3941 4 8 2 67.80 1.95 1.3822 2 1 5 68.02 1.05 1.3782 7 2 3 68.20 6.55 1.3751 8 2 2 68.25 1.28 1.3742 5 6 3 68.72 8.09 1.3660 7 5 2 68.93 1.92 1.3623 2 2 5 69.22 2.89 1.3573 4 9 1 70.09 7.38 1.3425 3 9 2 70.19 2.26 1.3408 6 0 4 70.79 1.10 1.3310 2 3 5 70.89 2.51 1.3294 3 8 3 71.36 1.09 1.3217 3 2 5 71.38 1.67 1.3214 1 7 4 71.94 1.33 1.3125 7 7 0 72.65 7.26 1.3014 8 4 2 72.76 1.72 1.2998 0 10 2 73.07 1.78 1.2950 5 7 3 73.25 7.07 1.2922 4 0 5 73.34 3.35 1.2908 7 7 1 73.36 4.80 1.2905 2 4 5 73.57 2.98 1.2873 6 6 3 74.02 1.31 1.2807 9 3 1 74.09 1.33 1.2796 5 5 4 74.71 3.62 1.2706 4 2 5 74.80 5.66 1.2693 4 10 0 75.20 1.15 1.2634 3 7 4 75.25 1.03 1.2627 8 2 3 75.29 2.50 1.2623 9 1 2 75.30 1.43 1.2621 1 11 0 76.04 2.98 1.2516 6 4 4 76.18 2.14 1.2497 4 10 1 76.37 4.29 1.2471 0 8 4 76.55 2.58 1.2445 9 4 1 76.62 1.05 1.2436 2 5 5 76.68 2.45 1.2428 1 11 1 77.71 5.36 1.2288 5 9 2 78.35 1.32 1.2204 10 0 0 78.49 1.40 1.2186 4 7 4 79.86 2.47 1.2011 8 6 2 80.12 1.03 1.1979 1 10 3 80.39 1.09 1.1945 8 7 1 80.41 1.92 1.1943 3 11 1 81.13 1.46 1.1854 10 2 1 82.20 1.90 1.1727 4 5 5 82.28 1.64 1.1718 0 2 6 82.74 1.77 1.1665 1 2 6 82.88 1.47 1.1648 1 9 4 83.38 3.40 1.1592 8 0 4 83.75 1.66 1.1550 1 7 5 83.77 1.78 1.1547 10 0 2 83.80 1.64 1.1544 4 8 4 83.83 1.79 1.1541 9 5 2 84.01 2.39 1.1520 10 4 0 84.02 1.25 1.1519 6 2 5 84.12 1.23 1.1508 2 2 6 84.28 1.15 1.1490 7 7 3 84.33 2.90 1.1484 8 8 0 84.37 1.69 1.1480 0 12 1 85.18 1.44 1.1392 10 2 2 87.02 1.33 1.1197 4 10 3 87.38 1.31 1.1160 9 4 3 87.42 1.68 1.1157 3 7 5 87.51 1.08 1.1148 1 11 3 87.77 2.26 1.1121 5 11 1 88.21 1.01 1.1077 9 7 1 88.23 2.45 1.1075 6 4 5 88.78 3.02 1.1020 7 9 2 88.98 4.24 1.1001 8 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.