Pellyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150078 Meagher E P American Mineralogist 61 (1976) 67-73 The atomic arrangement of pellyite: Ba2Ca(Fe,Mg)2Si6O17 _database_code_amcsd 0000493 CELL PARAMETERS: 15.6660 7.1430 14.1940 90.000 90.000 90.000 SPACE GROUP: Cmcm ATOM X Y Z OCCUPANCY ISO(B) Ba 0.13740 0.33260 0.25000 1.000 0.949 Fe 0.29220 0.00000 0.00000 0.740 0.593 Mg 0.29220 0.00000 0.00000 0.110 0.593 Mn 0.29220 0.00000 0.00000 0.090 0.593 Zn 0.29220 0.00000 0.00000 0.060 0.593 Al 0.34770 0.29820 0.14130 0.050 0.594 Si 0.34770 0.29820 0.14130 0.950 0.594 Si 0.00000 0.06120 0.10800 1.000 0.532 Ca 0.50000 0.00000 0.00000 1.000 0.755 O 0.00000 0.00000 0.00000 1.000 2.579 O 0.38530 0.13030 0.07980 1.000 1.241 O 0.08670 -0.02640 0.15210 1.000 1.950 O 0.25590 0.36900 0.10790 1.000 1.736 O 0.33300 0.21890 0.25000 1.000 1.380 O 0.00000 0.28040 0.12860 1.000 1.067 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 6 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 19.69140500 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.30 9.61 7.8330 2 0 0 12.47 18.36 7.0970 0 0 2 13.62 5.77 6.4993 1 1 0 14.99 35.51 5.9093 1 1 1 21.07 44.00 4.2156 3 1 0 22.70 14.94 3.9165 4 0 0 23.25 42.13 3.8251 1 1 3 24.56 1.11 3.6244 3 1 2 25.10 5.14 3.5485 0 0 4 25.72 48.18 3.4635 0 2 1 25.98 100.00 3.4290 4 0 2 27.45 3.09 3.2496 2 2 0 27.60 6.89 3.2323 2 0 4 27.97 59.81 3.1903 0 2 2 28.17 10.13 3.1677 2 2 1 28.36 79.43 3.1475 3 1 3 28.66 53.15 3.1145 1 1 4 30.25 5.29 2.9546 2 2 2 31.38 16.73 2.8505 0 2 3 31.82 1.72 2.8124 5 1 1 32.99 15.74 2.7148 3 1 4 33.45 3.37 2.6787 2 2 3 33.69 10.10 2.6601 5 1 2 33.97 27.45 2.6390 4 2 0 34.09 7.45 2.6297 4 0 4 34.35 8.95 2.6110 6 0 0 34.48 12.80 2.6015 1 1 5 34.57 23.40 2.5945 4 2 1 36.63 15.14 2.4534 5 1 3 36.67 2.64 2.4504 6 0 2 37.53 1.98 2.3965 2 2 4 38.04 1.98 2.3657 0 0 6 38.22 33.26 2.3547 3 1 5 38.23 7.86 2.3540 1 3 0 39.08 28.87 2.3047 4 2 3 40.37 16.85 2.2343 1 3 2 40.43 4.73 2.2312 5 1 4 40.58 2.46 2.2230 1 1 6 40.60 1.14 2.2223 0 2 5 41.69 1.17 2.1664 3 3 0 42.70 12.41 2.1176 4 2 4 42.82 8.71 2.1119 7 1 1 42.91 3.20 2.1078 6 2 0 43.01 2.94 2.1030 6 0 4 43.40 1.66 2.0849 6 2 1 43.69 20.04 2.0720 3 3 2 43.89 5.32 2.0630 3 1 6 44.29 13.02 2.0450 7 1 2 44.76 10.79 2.0249 4 0 6 44.86 9.44 2.0206 6 2 2 44.92 2.95 2.0180 5 1 5 46.02 10.52 1.9723 0 2 6 46.28 1.71 1.9616 1 3 4 46.37 8.85 1.9583 8 0 0 46.66 10.72 1.9465 7 1 3 46.94 5.58 1.9357 1 1 7 47.01 3.72 1.9328 4 2 5 47.21 3.46 1.9254 6 2 3 47.99 8.74 1.8957 5 3 0 48.21 2.34 1.8877 8 0 2 49.28 16.64 1.8491 3 3 4 49.84 1.03 1.8298 7 1 4 49.91 2.14 1.8273 3 1 7 49.97 15.94 1.8253 5 1 6 51.51 15.32 1.7743 0 0 8 51.58 8.33 1.7718 0 4 1 51.85 3.64 1.7633 0 2 7 52.87 3.31 1.7318 0 4 2 53.25 2.26 1.7203 2 2 7 53.36 1.19 1.7171 8 2 0 53.71 9.79 1.7066 7 1 5 53.78 4.88 1.7047 8 2 1 54.65 1.62 1.6793 9 1 1 54.91 5.65 1.6721 5 3 4 55.02 1.50 1.6689 8 2 2 55.03 10.03 1.6686 1 3 6 55.89 1.32 1.6451 9 1 2 56.25 3.07 1.6353 3 1 8 56.43 4.91 1.6307 7 3 0 56.65 2.09 1.6248 4 4 0 57.05 4.78 1.6143 4 4 1 57.06 5.48 1.6141 8 2 3 57.30 3.59 1.6079 4 2 7 57.70 13.37 1.5977 3 3 6 58.03 2.23 1.5893 7 3 2 58.20 3.41 1.5852 7 1 6 60.22 6.23 1.5367 4 4 3 60.40 1.23 1.5326 1 1 9 60.52 6.77 1.5298 10 0 2 60.66 1.75 1.5267 9 1 4 61.47 4.39 1.5085 8 0 6 62.70 12.96 1.4817 7 3 4 62.91 5.83 1.4773 4 4 4 63.14 6.86 1.4724 4 2 8 63.24 4.81 1.4705 7 1 7 63.30 1.77 1.4692 8 2 5 63.38 3.68 1.4675 6 0 8 63.45 4.24 1.4661 6 4 1 64.58 1.03 1.4432 6 4 2 64.60 4.65 1.4427 0 2 9 65.01 5.86 1.4347 10 2 0 65.38 4.88 1.4274 10 2 1 65.49 5.86 1.4253 0 4 6 66.28 2.04 1.4102 4 4 5 67.00 1.21 1.3967 11 1 0 67.37 1.81 1.3900 11 1 1 68.40 3.73 1.3715 3 5 1 68.46 1.10 1.3704 11 1 2 68.92 3.32 1.3624 1 5 3 69.42 5.62 1.3538 4 2 9 70.09 4.88 1.3426 7 3 6 70.23 2.69 1.3401 0 4 7 70.27 5.55 1.3395 11 1 3 70.58 8.17 1.3345 4 0 10 71.28 1.52 1.3230 3 5 3 71.44 2.33 1.3205 1 5 4 71.53 4.22 1.3190 0 2 10 71.79 1.95 1.3148 8 0 8 71.86 3.89 1.3138 8 4 1 72.08 1.74 1.3104 8 2 7 72.32 2.05 1.3065 9 3 4 72.34 1.78 1.3062 10 0 6 73.04 1.96 1.2954 5 3 8 73.76 5.35 1.2845 3 5 4 74.16 1.72 1.2786 5 5 2 75.93 4.21 1.2532 11 1 5 76.91 1.10 1.2396 3 5 5 77.34 1.08 1.2339 3 1 11 77.98 2.86 1.2252 12 0 4 78.73 1.49 1.2155 1 3 10 79.59 2.18 1.2045 11 3 2 79.90 3.38 1.2006 7 3 8 79.96 1.05 1.1999 7 5 1 80.72 1.69 1.1905 0 6 0 80.98 1.84 1.1873 3 3 10 80.99 1.49 1.1872 7 5 2 81.01 1.34 1.1869 12 2 3 81.35 1.51 1.1828 0 0 12 81.41 2.16 1.1821 7 1 10 81.41 1.81 1.1821 0 4 9 81.81 2.81 1.1773 6 2 10 82.12 1.55 1.1736 10 4 1 82.33 2.12 1.1712 10 2 7 82.69 2.92 1.1670 7 5 3 82.98 1.00 1.1637 1 1 12 83.17 2.00 1.1615 8 2 9 83.37 1.46 1.1592 4 2 11 83.69 4.59 1.1556 11 3 4 84.17 1.14 1.1502 11 1 7 85.13 2.11 1.1397 3 5 7 85.88 2.69 1.1317 4 4 9 86.16 2.50 1.1287 0 6 4 86.55 3.60 1.1246 4 6 2 87.09 1.63 1.1190 14 0 0 87.22 1.30 1.1177 10 4 4 87.43 3.17 1.1156 10 2 8 88.12 1.89 1.1086 7 5 5 88.38 2.06 1.1060 8 4 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.