Jagoite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090028 Mellini M, Merlino S American Mineralogist 66 (1981) 852-858 The crystal structure of jagoite CELL PARAMETERS: 8.5440 8.5440 33.3870 90.000 90.000 120.000 SPACE GROUP: P-62c ATOM X Y Z OCCUPANCY ISO(B) Pb 0.33333 0.66667 0.33050 1.000 0.690 Pb 0.36790 0.41140 0.42430 1.000 0.820 Pb -0.11110 0.27720 0.25000 1.000 1.890 Fe 0.00000 0.00000 0.43020 1.000 0.240 Si 0.27500 0.00000 0.00000 0.500 0.970 Fe 0.27500 0.00000 0.00000 0.500 0.970 Si 0.00000 0.00000 0.30310 0.500 1.220 Fe 0.00000 0.00000 0.30310 0.500 1.220 Si 0.66667 0.33333 0.49660 1.000 0.800 Si 0.66667 0.33333 0.33870 1.000 0.500 Si 0.29030 0.02400 0.36260 1.000 0.600 O 0.22500 0.11200 0.39400 1.000 1.000 O 0.10300 0.22200 0.46300 1.000 0.400 O 0.66667 0.33333 0.54300 1.000 0.300 O 0.14900 0.47700 0.52000 1.000 2.000 O 0.17600 0.43400 0.37500 1.000 0.300 O 0.98900 0.18700 0.31900 1.000 1.700 O 0.66667 0.33333 0.29600 1.000 2.000 O 0.86000 0.37000 0.35800 1.000 2.200 O 0.00000 0.00000 0.25000 1.000 6.000 Cl 0.33700 0.42000 0.25000 1.000 2.100 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 30 MAX. ABS. INTENSITY / VOLUME**2: 89.07293019 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.96 4.94 7.3993 1 0 0 12.25 5.60 7.2240 1 0 1 14.37 28.73 6.1617 1 0 3 15.93 31.39 5.5645 0 0 6 16.01 1.41 5.5369 1 0 4 17.89 7.74 4.9573 1 0 5 20.79 2.15 4.2720 1 1 0 21.47 50.03 4.1386 1 1 2 22.17 11.19 4.0089 1 0 7 23.39 20.49 3.8029 1 1 4 24.20 15.45 3.6772 2 0 1 24.65 11.29 3.6120 2 0 2 25.37 12.24 3.5108 2 0 3 26.30 100.00 3.3886 1 1 6 26.35 1.19 3.3823 2 0 4 26.70 4.71 3.3387 0 0 10 26.88 9.93 3.3162 1 0 9 28.98 25.49 3.0809 2 0 6 29.35 1.62 3.0432 1 0 10 29.93 62.71 2.9853 1 1 8 31.87 2.16 2.8081 1 0 11 32.00 13.00 2.7967 2 1 0 32.12 26.65 2.7869 2 1 1 32.17 22.19 2.7823 0 0 12 32.34 12.45 2.7685 2 0 8 32.46 6.75 2.7582 2 1 2 33.03 4.81 2.7123 2 1 3 33.80 5.67 2.6518 2 1 4 34.08 2.87 2.6306 1 1 10 34.23 3.32 2.6196 2 0 9 34.44 5.40 2.6042 1 0 12 34.78 29.60 2.5796 2 1 5 35.94 22.71 2.4988 2 1 6 36.43 27.75 2.4664 3 0 0 37.27 15.15 2.4125 2 1 7 38.36 3.19 2.3466 2 0 11 38.62 4.89 2.3314 1 1 12 38.76 6.93 2.3233 2 1 8 38.93 4.20 2.3137 3 0 5 40.39 4.05 2.2332 2 1 9 42.31 2.63 2.1360 2 2 0 42.58 7.25 2.1233 3 0 8 42.67 2.64 2.1187 2 2 2 42.87 6.44 2.1097 2 0 13 43.36 3.32 2.0867 0 0 16 43.46 14.55 2.0823 1 1 14 44.03 14.75 2.0567 2 1 11 44.13 13.42 2.0522 3 1 0 44.22 2.27 2.0483 3 1 1 44.91 6.75 2.0182 3 1 3 45.24 7.44 2.0044 2 0 14 45.49 5.40 1.9941 2 2 6 46.01 4.70 1.9724 2 1 12 46.28 1.53 1.9616 3 1 5 47.20 13.84 1.9254 3 1 6 47.50 1.20 1.9141 3 0 11 47.68 3.09 1.9072 2 0 15 47.84 2.60 1.9014 2 2 8 48.10 5.27 1.8916 2 1 13 48.28 3.71 1.8851 3 1 7 48.56 1.99 1.8750 1 1 16 49.12 2.33 1.8548 0 0 18 49.26 1.76 1.8498 4 0 0 49.34 1.69 1.8470 4 0 1 49.38 14.25 1.8456 3 0 12 49.49 1.92 1.8416 3 1 8 49.98 7.70 1.8248 4 0 3 50.28 5.38 1.8146 2 1 14 50.85 5.86 1.7957 3 1 9 52.10 2.33 1.7554 4 0 6 52.33 1.06 1.7483 3 1 10 52.55 1.73 1.7416 2 1 15 53.10 1.04 1.7247 4 0 7 53.44 2.59 1.7144 3 0 14 53.61 2.41 1.7097 1 0 19 53.89 6.75 1.7014 1 1 18 53.93 1.98 1.7001 3 1 11 54.10 4.46 1.6953 3 2 1 54.32 7.07 1.6888 3 2 2 54.70 3.86 1.6781 3 2 3 54.90 2.81 1.6725 2 1 16 55.22 1.96 1.6635 3 2 4 55.41 2.10 1.6581 2 0 18 55.51 4.92 1.6554 4 0 9 55.65 9.91 1.6515 3 1 12 55.89 6.21 1.6452 3 2 5 56.69 9.16 1.6237 3 2 6 57.04 5.85 1.6147 4 1 0 57.33 10.15 1.6072 2 1 17 57.33 1.26 1.6072 4 1 2 57.64 1.64 1.5993 3 2 7 57.69 4.39 1.5979 4 1 3 57.88 1.04 1.5930 3 0 16 57.96 1.50 1.5911 2 2 14 58.43 3.25 1.5796 4 0 11 58.72 5.62 1.5724 3 2 8 58.84 1.24 1.5694 4 1 5 59.42 1.51 1.5555 3 1 14 59.45 7.23 1.5549 1 1 20 59.47 1.45 1.5544 1 0 21 59.62 2.69 1.5507 4 1 6 59.83 3.79 1.5458 2 1 18 59.92 3.03 1.5436 3 2 9 60.06 3.08 1.5404 4 0 12 60.88 1.17 1.5216 2 0 20 61.06 1.02 1.5176 0 0 22 61.26 1.27 1.5132 3 2 10 61.46 1.17 1.5088 3 1 15 62.71 4.93 1.4816 3 2 11 62.76 2.02 1.4805 4 1 9 63.06 1.23 1.4741 5 0 2 63.59 1.49 1.4632 3 1 16 65.07 2.00 1.4334 2 1 20 65.24 2.73 1.4302 5 0 6 65.62 1.23 1.4227 4 0 15 65.96 1.03 1.4161 3 2 13 66.80 1.90 1.4005 2 2 18 66.91 1.21 1.3983 4 2 0 67.01 2.78 1.3965 4 1 12 67.11 2.52 1.3948 5 0 8 67.18 1.83 1.3935 4 2 2 67.31 1.39 1.3911 0 0 24 67.51 1.41 1.3874 4 2 3 67.76 5.56 1.3829 3 2 14 67.79 1.56 1.3825 3 0 20 67.95 1.83 1.3795 3 3 6 67.97 1.89 1.3791 4 2 4 68.14 2.73 1.3761 3 1 18 68.56 2.33 1.3687 4 2 5 68.66 1.02 1.3670 4 1 13 69.28 1.80 1.3562 4 2 6 69.66 1.40 1.3498 3 2 15 70.13 1.38 1.3419 4 2 7 70.56 2.59 1.3348 3 1 19 70.91 1.11 1.3290 5 1 0 71.10 1.94 1.3259 4 2 8 71.50 3.45 1.3196 5 1 3 72.29 1.23 1.3070 4 1 15 72.52 2.64 1.3034 5 1 5 73.07 2.04 1.2950 3 1 20 73.23 2.18 1.2926 5 1 6 73.50 2.49 1.2884 2 1 23 73.78 3.32 1.2843 3 2 17 74.47 1.28 1.2740 4 0 19 75.63 2.18 1.2574 5 0 14 75.72 1.09 1.2561 2 0 25 75.99 1.39 1.2523 3 2 18 76.08 1.59 1.2511 5 1 9 76.20 1.22 1.2494 4 2 12 77.45 1.31 1.2324 6 0 1 77.64 3.51 1.2298 1 1 26 78.37 1.33 1.2202 3 1 22 78.58 1.18 1.2174 5 1 11 78.91 1.34 1.2131 2 0 26 78.94 1.85 1.2127 6 0 5 79.02 1.62 1.2117 3 0 24 79.45 2.74 1.2063 4 2 14 79.49 1.45 1.2057 4 0 21 79.54 1.13 1.2051 2 1 25 79.63 2.62 1.2040 6 0 6 80.56 1.11 1.1924 0 0 28 80.74 1.55 1.1902 3 2 20 84.06 1.81 1.1515 3 1 24 84.87 1.88 1.1425 6 0 11 84.92 1.19 1.1420 4 0 23 85.01 1.83 1.1410 5 1 15 85.18 2.35 1.1391 4 2 17 86.12 1.14 1.1291 4 3 11 88.24 1.00 1.1074 5 0 20 88.66 2.28 1.1032 3 2 23 88.92 2.94 1.1006 5 1 17 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.