Titantaramellite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060315 Mazzi F, Rossi G American Mineralogist 65 (1980) 123-128 The crystal structure of taramellite Locality: Rush Creek, Fresno County, California, USA CELL PARAMETERS: 12.1950 13.9640 7.1100 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Pmmn ATOM X Y Z OCCUPANCY ISO(B) Ba 0.75000 0.25000 0.23620 1.000 1.474 Ba 0.25000 0.75000 0.46710 1.000 1.346 Ba 0.25000 0.47160 0.00780 1.000 0.807 Ti 0.62850 0.50260 0.47580 0.750 0.774 Fe 0.62850 0.50260 0.47580 0.250 0.774 Si 0.48960 0.36590 0.20620 1.000 0.450 Si 0.47360 0.64410 0.20510 1.000 0.497 B 0.25000 0.65850 0.27870 1.000 0.167 O 0.50870 0.25000 0.22170 1.000 1.136 O 0.51910 0.75000 0.26560 1.000 0.817 O 0.25000 0.57540 0.40940 1.000 1.093 O 0.75000 0.57110 0.36090 1.000 2.110 O 0.53830 0.60900 0.01620 1.000 0.758 O 0.38100 0.39940 0.31490 1.000 0.772 O 0.60660 0.41180 0.26280 1.000 0.854 O 0.34530 0.64770 0.14580 1.000 0.808 O 0.49380 0.57180 0.37410 1.000 0.912 O 0.25000 0.75000 0.37800 1.000 0.909 Cl 0.25000 0.25000 -0.00490 0.950 0.964 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: 33.99225907 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.63 100.00 9.1853 1 1 0 12.68 9.86 6.9820 0 2 0 13.98 1.71 6.3360 0 1 1 14.53 16.20 6.0975 2 0 0 15.76 35.85 5.6224 1 1 1 19.25 1.47 4.6117 1 2 1 20.21 1.51 4.3935 2 1 1 20.42 37.40 4.3487 1 3 0 22.78 9.11 3.9030 3 1 0 23.05 44.71 3.8578 2 2 1 25.05 1.53 3.5550 0 0 2 25.24 1.87 3.5289 3 0 1 25.52 6.71 3.4910 0 4 0 26.04 14.13 3.4214 3 1 1 26.89 4.63 3.3154 1 1 2 27.17 4.16 3.2821 2 3 1 28.17 30.99 3.1680 0 2 2 28.34 3.64 3.1495 3 2 1 28.48 4.86 3.1336 0 4 1 29.08 28.61 3.0711 2 0 2 29.12 4.36 3.0662 1 2 2 29.17 15.02 3.0618 3 3 0 29.29 23.86 3.0487 4 0 0 29.43 8.16 3.0350 1 4 1 29.48 53.45 3.0296 2 4 0 29.79 1.12 2.9995 2 1 2 31.83 3.45 2.8112 2 2 2 31.94 11.96 2.8020 4 0 1 32.03 8.61 2.7940 4 2 0 32.11 6.71 2.7871 2 4 1 32.53 2.31 2.7523 1 3 2 33.49 1.16 2.6760 3 0 2 34.49 34.93 2.6004 4 2 1 34.50 1.24 2.5995 0 5 1 35.30 20.09 2.5423 1 5 1 35.94 1.47 2.4988 3 2 2 36.06 20.57 2.4908 0 4 2 37.43 1.61 2.4026 5 1 0 37.46 6.94 2.4006 4 3 1 37.62 1.72 2.3912 2 5 1 38.53 4.96 2.3366 0 1 3 38.70 2.32 2.3265 1 0 3 39.06 2.78 2.3059 2 4 2 39.23 2.50 2.2963 4 4 0 39.26 7.77 2.2948 1 1 3 39.47 5.31 2.2831 4 1 2 39.59 7.47 2.2762 5 1 1 40.18 3.91 2.2442 0 2 3 40.85 2.49 2.2090 2 0 3 40.89 3.94 2.2072 1 2 3 41.09 2.40 2.1967 4 2 2 41.10 3.45 2.1962 0 5 2 41.21 1.47 2.1905 5 2 1 41.22 11.12 2.1900 3 5 1 41.32 4.99 2.1852 4 4 1 41.38 2.85 2.1819 2 1 3 41.49 1.88 2.1763 1 6 1 41.79 3.65 2.1614 1 5 2 41.81 5.79 2.1604 5 3 0 42.94 5.61 2.1061 2 2 3 43.53 3.48 2.0793 2 6 1 44.24 3.15 2.0474 3 0 3 44.58 1.71 2.0325 6 0 0 44.74 1.11 2.0258 3 1 3 45.45 4.67 1.9957 2 3 3 45.57 1.22 1.9906 5 1 2 46.11 6.12 1.9687 1 7 0 46.65 2.16 1.9472 0 6 2 46.93 1.64 1.9360 1 4 3 47.03 3.10 1.9322 3 5 2 47.22 1.05 1.9247 5 4 1 47.27 2.34 1.9228 1 6 2 47.33 1.44 1.9207 0 7 1 48.37 7.38 1.8819 6 2 1 48.66 1.78 1.8711 4 0 3 49.13 1.74 1.8546 4 1 3 49.26 3.23 1.8499 4 6 0 49.36 1.03 1.8462 5 3 2 50.50 13.81 1.8074 4 2 3 50.51 1.43 1.8070 0 5 3 51.00 6.10 1.7908 3 7 0 51.01 8.51 1.7903 4 6 1 51.10 4.14 1.7875 1 5 3 51.37 4.83 1.7787 5 5 1 51.41 5.93 1.7775 0 0 4 51.76 2.38 1.7661 3 4 3 51.81 3.39 1.7645 6 0 2 52.07 6.94 1.7565 6 4 0 52.42 5.12 1.7455 0 8 0 52.73 1.54 1.7361 4 3 3 52.84 1.24 1.7326 2 5 3 53.18 2.05 1.7222 1 7 2 53.71 1.51 1.7065 2 0 4 53.74 1.16 1.7056 1 2 4 53.76 1.69 1.7052 6 4 1 54.21 1.03 1.6921 7 0 1 54.38 1.61 1.6873 5 1 3 54.64 1.17 1.6798 7 1 1 55.66 6.23 1.6512 3 5 3 55.74 4.62 1.6492 4 4 3 55.88 2.71 1.6454 1 6 3 55.88 2.44 1.6454 1 3 4 56.04 1.54 1.6410 4 6 2 56.14 1.23 1.6384 5 6 1 56.39 1.98 1.6316 7 3 0 57.52 3.09 1.6022 2 6 3 57.63 1.55 1.5994 3 7 2 58.25 3.46 1.5840 0 4 4 59.46 1.27 1.5545 4 5 3 59.90 2.18 1.5441 5 7 0 59.96 1.76 1.5428 6 0 3 60.20 2.17 1.5372 3 3 4 60.27 1.89 1.5356 4 0 4 60.38 6.65 1.5331 2 4 4 60.59 4.23 1.5282 5 4 3 60.68 1.38 1.5262 0 7 3 60.76 7.14 1.5244 8 0 0 61.06 1.14 1.5175 2 8 2 61.56 2.30 1.5065 6 2 3 61.66 3.01 1.5043 1 9 1 61.87 1.60 1.4997 4 2 4 62.71 1.41 1.4815 4 8 1 63.83 2.25 1.4583 4 6 3 64.14 2.98 1.4520 5 5 3 64.38 2.11 1.4472 7 5 1 65.75 3.61 1.4203 3 9 1 66.16 2.02 1.4125 1 9 2 66.53 1.29 1.4055 0 8 3 66.99 2.20 1.3970 8 4 0 67.17 1.25 1.3936 4 8 2 68.28 3.00 1.3736 8 2 2 68.34 1.52 1.3726 5 3 4 68.78 1.67 1.3649 7 5 2 68.79 1.04 1.3647 4 7 3 69.22 1.07 1.3574 4 9 1 70.11 1.40 1.3423 3 9 2 70.36 1.34 1.3380 6 0 4 70.95 1.23 1.3283 3 8 3 71.51 2.43 1.3193 1 7 4 71.96 2.17 1.3122 7 7 0 72.73 3.79 1.3002 8 4 2 73.34 2.20 1.2908 1 9 3 73.48 3.74 1.2887 4 0 5 73.57 2.24 1.2875 5 9 1 73.58 2.65 1.2873 2 4 5 73.67 1.38 1.2859 6 6 3 74.78 3.47 1.2696 4 10 0 74.94 1.64 1.2673 4 2 5 75.26 2.01 1.2626 1 11 0 75.34 1.77 1.2616 3 7 4 75.86 2.23 1.2542 7 5 3 76.20 1.63 1.2494 6 4 4 76.49 1.91 1.2454 0 8 4 76.61 1.33 1.2437 9 4 1 77.13 1.66 1.2366 3 9 3 77.74 1.04 1.2285 5 9 2 79.82 1.35 1.2016 9 5 1 83.04 1.03 1.1630 1 2 6 83.55 1.82 1.1571 8 0 4 83.88 1.03 1.1535 10 0 2 84.08 1.23 1.1513 10 4 0 84.34 1.04 1.1484 0 12 1 84.36 1.32 1.1482 8 8 0 84.56 1.60 1.1459 5 9 3 84.77 1.59 1.1436 7 9 1 88.46 1.30 1.1052 6 4 5 89.16 2.07 1.0984 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.