Samuelsonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080081 Moore P B, Araki T American Mineralogist 62 (1977) 229-245 Samuelsonite: its crystal structure and relation to apatite and octacalcium phosphate CELL PARAMETERS: 18.6080 6.8340 14.0510 90.000 112.680 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Ba 0.50000 0.50000 0.50000 0.420 3.951 Ca 0.41840 0.50000 0.41330 0.460 1.732 Fe 0.00000 0.23760 0.00000 0.410 1.159 Na 0.00000 0.23760 0.00000 0.410 1.159 Mn 0.06070 0.00000 0.24660 0.900 1.838 Na 0.06070 0.00000 0.24660 0.100 1.838 Ca 0.41030 0.00000 0.15750 1.000 1.149 Ca 0.11630 0.50000 0.42460 1.000 1.168 Ca 0.25840 0.25280 0.30580 1.000 1.382 P 0.16220 0.00000 0.10460 1.000 0.880 P 0.41260 0.00000 0.37140 1.000 1.111 P 0.18680 0.00000 0.44610 1.000 0.984 P 0.07720 0.50000 0.15790 1.000 0.993 P 0.36650 0.50000 0.18310 1.000 0.957 Al 0.25000 0.25000 0.00000 1.000 0.883 O 0.07510 0.00000 0.02840 1.000 1.291 O 0.16340 0.00000 0.21560 1.000 1.302 O 0.20540 0.18380 0.09470 1.000 1.071 O 0.33860 0.00000 0.27160 1.000 1.054 O 0.48160 0.00000 0.33880 1.000 1.556 O 0.40870 0.18100 0.43520 1.000 1.790 O 0.26420 0.00000 0.43040 1.000 1.454 O 0.20370 0.00000 0.56010 1.000 1.596 O 0.14030 0.18030 0.39010 1.000 1.576 O 0.08340 0.50000 0.05160 1.000 1.515 O 0.15450 0.50000 0.24920 1.000 1.403 O 0.02780 0.31720 0.15940 1.000 1.446 O 0.31920 0.50000 0.25090 1.000 1.316 O 0.45390 0.50000 0.25400 1.000 1.835 O 0.34670 0.31470 0.11310 1.000 1.055 OH 0.20810 0.50000 -0.00310 1.000 0.843 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 15 +/- 6 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 4.154717806 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.92 3.98 8.9122 -2 0 1 10.30 6.99 8.5845 2 0 0 13.58 3.33 6.5219 -2 0 2 13.95 1.65 6.3495 1 1 0 14.63 7.20 6.0535 -1 1 1 16.40 8.85 5.4059 1 1 1 18.11 1.58 4.8986 -1 1 2 19.10 11.72 4.6459 -2 0 3 19.11 8.76 4.6439 -4 0 1 19.35 3.60 4.5884 -3 1 1 19.92 23.83 4.4561 -4 0 2 20.24 16.51 4.3877 3 1 0 20.69 1.34 4.2923 4 0 0 22.89 1.50 3.8851 -4 0 3 23.19 2.23 3.8360 -1 1 3 23.24 16.59 3.8268 3 1 1 26.08 100.00 3.4170 0 2 0 26.43 23.38 3.3728 2 0 3 26.55 9.94 3.3568 1 1 3 26.98 18.05 3.3042 0 2 1 27.35 59.87 3.2610 -4 0 4 27.47 1.42 3.2470 -5 1 1 27.55 4.04 3.2381 -5 1 2 27.72 1.76 3.2186 3 1 2 28.11 42.06 3.1747 2 2 0 28.84 54.68 3.0957 -6 0 2 29.01 76.59 3.0778 -3 1 4 29.04 1.29 3.0745 4 0 2 29.09 61.80 3.0694 -1 1 4 29.10 52.12 3.0683 5 1 0 29.25 7.14 3.0530 -6 0 1 29.32 51.94 3.0457 -5 1 3 29.51 11.48 3.0267 -2 2 2 29.55 5.09 3.0227 0 2 2 29.92 1.13 2.9868 2 2 1 30.08 10.77 2.9707 -6 0 3 31.26 6.26 2.8615 6 0 0 31.98 38.23 2.7988 -2 0 5 32.21 17.98 2.7789 5 1 1 32.53 20.33 2.7527 -2 2 3 32.53 22.64 2.7522 -4 2 1 32.55 12.93 2.7511 -5 1 4 32.75 5.46 2.7346 -4 0 5 32.77 21.05 2.7333 1 1 4 33.03 11.45 2.7116 -4 2 2 33.12 24.88 2.7050 3 1 3 33.14 24.74 2.7030 2 2 2 33.43 50.70 2.6803 0 2 3 33.52 78.85 2.6733 4 2 0 34.59 3.25 2.5929 0 0 5 34.67 51.29 2.5872 4 0 3 34.97 14.94 2.5658 -4 2 3 35.48 1.57 2.5300 -1 1 5 35.89 11.59 2.5021 4 2 1 36.26 1.41 2.4774 -7 1 2 36.46 9.09 2.4643 5 1 2 36.72 6.39 2.4476 -6 0 5 36.89 2.69 2.4366 -7 1 3 36.99 7.65 2.4301 -7 1 1 37.47 1.41 2.4004 2 2 3 38.27 1.32 2.3515 0 2 4 38.76 16.76 2.3230 -4 0 6 38.82 12.65 2.3198 -7 1 4 38.86 5.73 2.3176 -2 0 6 39.00 8.16 2.3094 6 0 2 39.00 9.69 2.3093 -8 0 3 39.02 2.80 2.3085 7 1 0 39.13 4.95 2.3020 3 1 4 39.27 3.08 2.2942 -6 2 2 39.36 1.65 2.2889 1 1 5 39.43 3.21 2.2855 4 2 2 39.59 5.07 2.2766 -6 2 1 40.23 1.46 2.2419 -6 2 3 40.49 4.76 2.2281 -8 0 4 40.85 6.54 2.2091 4 0 4 40.91 1.11 2.2059 1 3 1 41.55 3.51 2.1732 5 1 3 41.90 5.69 2.1561 -7 1 5 42.18 1.27 2.1426 7 1 1 42.21 8.98 2.1408 -1 1 6 42.33 3.68 2.1350 -4 2 5 42.38 13.11 2.1329 -6 2 4 42.72 4.39 2.1165 3 3 0 43.02 5.90 2.1024 -3 3 2 43.08 2.97 2.0997 1 3 2 43.83 9.23 2.0655 0 2 5 43.84 7.86 2.0650 6 2 1 44.19 1.62 2.0497 6 0 3 44.31 5.76 2.0444 -1 3 3 44.92 3.99 2.0178 -3 3 3 45.23 2.24 2.0048 -4 0 7 45.42 4.64 1.9969 8 0 1 45.59 26.34 1.9898 -6 2 5 45.95 13.13 1.9752 -7 1 6 45.97 3.73 1.9741 -2 0 7 46.27 3.35 1.9620 1 1 6 46.29 2.19 1.9614 7 1 2 46.30 1.32 1.9610 1 3 3 46.76 7.88 1.9426 -8 0 6 46.92 2.20 1.9365 -9 1 4 46.92 2.56 1.9365 -5 3 2 47.03 3.84 1.9323 3 3 2 47.06 2.97 1.9311 -6 0 7 47.32 1.29 1.9211 -4 2 6 47.32 2.06 1.9211 -9 1 1 47.33 7.84 1.9205 -8 2 2 47.44 5.16 1.9163 4 0 5 47.52 1.38 1.9134 6 2 2 47.52 2.88 1.9133 -8 2 3 47.86 4.54 1.9005 -3 3 4 47.91 17.16 1.8985 -1 3 4 47.92 4.01 1.8983 5 3 0 48.07 13.48 1.8929 -5 3 3 48.24 2.77 1.8865 -8 2 1 48.39 30.12 1.8811 2 2 5 48.79 9.29 1.8663 -8 2 4 49.20 12.18 1.8521 0 0 7 49.25 4.96 1.8503 -1 1 7 49.39 5.84 1.8451 -10 0 2 49.58 3.08 1.8385 -10 0 4 49.61 9.08 1.8374 9 1 0 49.63 3.73 1.8370 8 0 2 49.94 7.42 1.8262 0 2 6 50.02 6.55 1.8234 5 3 1 50.20 21.16 1.8174 8 2 0 50.26 6.83 1.8154 -5 3 4 50.41 4.57 1.8103 1 3 4 50.66 2.92 1.8020 3 3 3 50.89 1.62 1.7945 -10 0 1 51.18 5.62 1.7847 7 1 3 51.24 1.43 1.7828 -8 0 7 51.71 3.43 1.7677 -3 3 5 52.00 5.78 1.7587 -9 1 6 52.03 7.07 1.7577 6 2 3 52.07 1.88 1.7563 -4 0 8 52.86 1.37 1.7321 9 1 1 52.95 9.36 1.7292 -4 2 7 53.08 2.02 1.7253 5 3 2 53.12 1.83 1.7241 8 2 1 53.14 1.80 1.7236 -6 0 8 53.33 1.54 1.7177 -2 0 8 53.48 10.08 1.7134 -7 3 1 53.62 1.16 1.7094 -2 2 7 53.64 52.83 1.7085 0 4 0 54.40 4.85 1.6864 4 0 6 54.69 5.37 1.6784 2 2 6 54.86 7.49 1.6734 -7 3 4 54.93 7.31 1.6714 4 2 5 55.10 2.63 1.6667 3 3 4 55.89 1.92 1.6452 -9 1 7 56.31 4.74 1.6338 -11 1 4 56.70 4.88 1.6233 -11 1 2 56.74 2.36 1.6226 7 1 4 57.24 3.08 1.6093 6 2 4 57.38 5.07 1.6059 -5 3 6 57.42 1.04 1.6049 -10 0 7 57.52 2.89 1.6023 -1 3 6 57.57 4.42 1.6011 -11 1 5 57.80 1.01 1.5953 -4 4 2 58.06 4.87 1.5887 -10 2 1 58.34 4.46 1.5817 -11 1 1 58.38 16.87 1.5806 -8 2 7 59.07 1.81 1.5640 -4 4 3 59.15 2.76 1.5621 -4 2 8 59.28 2.27 1.5589 -4 0 9 59.65 1.05 1.5500 3 1 7 59.71 2.23 1.5486 -6 0 9 59.74 1.92 1.5480 -12 0 3 60.13 1.15 1.5389 -6 2 8 60.33 2.24 1.5341 10 2 0 60.55 4.00 1.5292 -7 3 6 60.65 1.15 1.5269 -9 3 2 60.77 2.19 1.5241 2 4 3 60.83 2.71 1.5229 -10 2 6 60.91 6.63 1.5209 10 0 2 60.98 1.64 1.5195 -2 0 9 60.99 3.28 1.5192 1 1 8 61.25 6.20 1.5134 -4 4 4 61.30 3.19 1.5123 4 2 6 61.34 1.95 1.5114 0 4 4 61.47 8.46 1.5085 8 2 3 62.05 3.63 1.4958 -6 4 2 62.27 1.97 1.4911 2 0 8 62.38 5.53 1.4886 -7 1 9 62.74 2.52 1.4810 -6 4 3 62.79 1.06 1.4798 -11 1 7 63.08 3.54 1.4737 6 2 5 63.19 6.15 1.4715 -8 2 8 63.41 2.56 1.4669 6 4 0 63.62 2.99 1.4626 9 3 0 63.83 6.29 1.4583 -2 4 5 64.23 1.81 1.4501 -1 1 9 64.96 4.81 1.4356 7 3 3 65.21 4.20 1.4308 12 0 0 65.24 3.15 1.4300 -12 0 7 65.47 10.29 1.4257 4 4 3 65.82 1.63 1.4189 10 0 3 65.88 4.00 1.4178 -9 1 9 66.26 3.09 1.4105 -6 2 9 66.29 10.20 1.4099 -12 2 4 66.72 1.25 1.4019 8 2 4 66.86 1.38 1.3994 -4 0 10 67.04 1.04 1.3960 -13 1 3 67.16 1.64 1.3937 -12 2 2 67.24 1.77 1.3923 3 1 8 67.40 4.89 1.3895 10 2 2 67.42 1.15 1.3891 -13 1 5 67.46 1.27 1.3884 -2 2 9 68.13 2.17 1.3763 -4 4 6 68.17 2.43 1.3756 4 2 7 68.29 2.30 1.3735 -8 4 3 68.42 1.12 1.3711 11 1 2 68.64 4.30 1.3673 -8 0 10 68.91 1.49 1.3627 -12 2 1 69.02 2.70 1.3607 -7 1 10 69.55 4.57 1.3517 7 1 6 69.56 1.35 1.3515 4 4 4 69.80 1.67 1.3475 -11 3 2 70.31 1.14 1.3389 2 0 9 70.41 1.23 1.3373 6 0 7 70.57 2.33 1.3347 -11 3 5 71.25 1.81 1.3236 -11 1 9 71.26 4.68 1.3233 -11 3 1 71.52 1.41 1.3192 -12 2 7 71.86 1.01 1.3138 -9 1 10 72.74 2.16 1.3000 -14 0 2 72.98 1.40 1.2964 -10 2 9 73.07 1.15 1.2950 -12 0 9 73.16 1.62 1.2936 8 0 6 73.27 1.90 1.2919 -2 4 7 73.87 1.54 1.2829 -8 4 6 74.39 2.17 1.2753 4 4 5 74.71 3.57 1.2706 -3 5 4 74.75 2.06 1.2700 -1 5 4 74.76 2.62 1.2699 5 5 0 74.87 1.54 1.2683 12 2 1 74.87 1.40 1.2683 -5 5 3 74.93 2.74 1.2674 -7 3 9 75.09 4.32 1.2650 -2 2 10 75.27 3.78 1.2625 3 1 9 75.31 2.26 1.2619 -11 3 7 75.74 3.28 1.2558 0 4 7 76.05 1.00 1.2515 -10 4 4 76.37 1.07 1.2470 6 4 4 76.64 1.33 1.2434 -1 3 9 76.90 1.79 1.2398 3 5 3 76.98 2.38 1.2387 -14 2 4 77.08 1.71 1.2374 -10 4 1 77.46 1.33 1.2322 10 2 4 78.17 2.30 1.2228 -9 3 9 78.80 2.14 1.2146 2 0 10 78.99 5.30 1.2121 0 2 10 79.08 5.10 1.2110 -12 2 9 79.25 1.20 1.2087 -13 3 3 79.44 2.26 1.2063 3 3 8 79.61 1.69 1.2042 -13 3 5 80.16 1.15 1.1974 9 1 6 80.28 1.52 1.1959 -5 3 10 80.55 1.65 1.1925 11 3 2 80.84 1.21 1.1890 -4 2 11 81.12 1.26 1.1856 -7 3 10 81.62 3.80 1.1796 7 3 6 81.62 1.11 1.1795 -8 4 8 81.67 1.39 1.1790 14 0 1 83.04 1.23 1.1630 -13 1 10 83.23 2.09 1.1608 -11 3 9 83.28 1.44 1.1602 -2 2 11 83.94 3.93 1.1528 12 2 3 84.00 1.21 1.1521 -12 2 10 84.42 2.10 1.1474 -6 4 9 84.45 1.17 1.1471 -12 4 3 85.15 1.13 1.1395 -7 5 6 85.19 4.62 1.1390 0 6 0 85.47 3.37 1.1360 10 4 2 86.14 1.00 1.1289 15 1 0 86.67 2.02 1.1234 2 4 8 86.91 2.48 1.1209 -14 2 9 87.10 2.94 1.1189 3 3 9 88.85 3.25 1.1014 0 6 3 88.90 4.08 1.1009 4 6 0 89.30 3.05 1.0969 12 4 0 89.34 1.44 1.0966 -12 4 7 89.71 1.65 1.0930 -4 6 3 89.72 1.21 1.0929 -9 5 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.