Bobfergusonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R160069 Ercit T S, Hawthorne F C, Cerny P The Canadian Mineralogist 24 (1986) 605-614 The crystal structure of bobfergusonite. _database_code_amcsd 0005212 CELL PARAMETERS: 12.8010 12.4838 11.0192 90.000 97.364 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Mn 0.13194 0.23856 -0.00190 0.920 1.090 Mn 0.62989 0.23753 -0.00107 0.910 1.082 Mn 0.29562 0.14643 0.72421 0.820 0.892 Fe 0.29562 0.14643 0.72421 0.060 0.892 Al 0.29562 0.14643 0.72421 0.120 0.892 Mn 0.79574 0.14588 0.72617 0.820 0.987 Fe 0.79574 0.14588 0.72617 0.060 0.987 Al 0.79574 0.14588 0.72617 0.120 0.987 Fe 0.46125 0.16153 0.27999 0.480 0.853 Al 0.46125 0.16153 0.27999 0.340 0.853 Fe 0.46125 0.16153 0.27999 0.040 0.853 Mg 0.46125 0.16153 0.27999 0.090 0.853 Zn 0.46125 0.16153 0.27999 0.050 0.853 Al 0.96067 0.16220 0.27950 0.800 0.774 Fe 0.96067 0.16220 0.27950 0.200 0.774 Mn 0.24944 0.00103 -0.00188 0.810 2.211 Ca 0.24944 0.00103 -0.00188 0.190 2.211 Na 0.00000 0.00000 0.00000 0.850 2.440 Na 0.50000 0.00000 0.00000 0.810 2.424 Na 0.37340 0.01690 0.49720 0.590 3.506 Na 0.87380 0.01660 0.50040 0.580 2.977 P 0.38160 0.21830 0.00330 1.000 0.805 P 0.88260 0.21520 0.00670 1.000 0.829 P 0.20130 0.11410 0.25780 1.000 0.829 P 0.70410 0.11340 0.25980 1.000 0.861 P 0.05970 0.09570 0.73840 1.000 0.932 P 0.55880 0.10000 0.74000 1.000 0.963 O 0.29800 0.21050 0.54600 1.000 1.200 O 0.79790 0.20810 0.54580 1.000 1.255 O 0.46550 0.21820 0.45030 1.000 1.287 O 0.96370 0.21410 0.44570 1.000 1.019 O 0.32900 0.36980 0.41820 1.000 1.777 O 0.82670 0.36660 0.41510 1.000 1.698 O 0.44260 0.35080 0.61020 1.000 1.792 O 0.94440 0.34750 0.60480 1.000 1.919 O 0.11250 0.17200 0.31510 1.000 1.208 O 0.61800 0.17430 0.31820 1.000 1.358 O 0.13430 0.15220 0.65920 1.000 1.784 O 0.63570 0.15440 0.66130 1.000 1.792 O 0.10980 0.41020 0.37290 1.000 1.437 O 0.61160 0.41330 0.37130 1.000 1.540 O 0.17140 0.40220 0.62150 1.000 1.121 O 0.67090 0.40050 0.61970 1.000 1.232 O 0.30110 0.18510 0.27650 1.000 1.350 O 0.80560 0.18190 0.27530 1.000 1.271 O 0.45910 0.17100 0.73700 1.000 1.303 O 0.95960 0.16420 0.73510 1.000 0.797 O 0.27760 0.50800 0.17850 1.000 2.203 O 0.77730 0.50720 0.17570 1.000 2.084 O 0.46510 0.48460 0.81490 1.000 1.642 O 0.97170 0.49000 0.81500 1.000 1.950 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 11.86631422 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.76 21.91 8.2228 0 1 1 13.95 7.89 6.3477 2 0 0 14.19 42.33 6.2419 0 2 0 16.22 15.47 5.4642 0 0 2 16.35 1.44 5.4201 0 2 1 16.80 3.21 5.2769 -2 1 1 18.46 2.40 4.8055 2 1 1 19.95 3.19 4.4506 2 2 0 20.86 1.49 4.2577 -2 2 1 21.28 5.75 4.1762 -2 1 2 21.61 7.69 4.1114 0 2 2 25.47 32.09 3.4969 0 1 3 25.60 3.61 3.4801 2 3 0 26.32 3.67 3.3855 -2 3 1 26.95 1.66 3.3083 2 2 2 27.57 1.53 3.2358 -2 1 3 28.60 1.66 3.1209 0 4 0 29.17 30.47 3.0618 -4 1 1 29.44 7.43 3.0335 -2 3 2 29.77 1.15 3.0010 0 4 1 30.28 1.90 2.9520 -2 2 3 30.71 13.42 2.9113 -4 0 2 31.17 36.53 2.8694 4 1 1 31.43 3.76 2.8461 2 3 2 31.63 18.02 2.8291 4 2 0 31.75 1.66 2.8181 -4 2 1 32.55 15.12 2.7507 -2 4 1 32.67 3.23 2.7409 0 3 3 32.78 46.89 2.7321 0 0 4 33.05 100.00 2.7100 0 4 2 33.48 2.40 2.6769 2 4 1 33.98 11.52 2.6384 -4 2 2 34.45 10.28 2.6034 4 0 2 34.79 1.37 2.5783 -2 1 4 35.17 2.59 2.5517 -2 4 2 35.69 29.15 2.5157 -4 3 1 35.79 17.90 2.5088 -4 1 3 35.88 7.65 2.5028 0 2 4 37.43 8.36 2.4028 4 2 2 38.76 5.32 2.3235 2 5 0 40.52 2.70 2.2263 -2 3 4 41.40 6.80 2.1811 -4 3 3 41.96 8.43 2.1529 0 1 5 43.33 1.47 2.0881 -4 2 4 43.37 19.26 2.0861 6 1 0 43.50 3.29 2.0806 0 6 0 43.97 9.09 2.0595 0 5 3 44.05 1.76 2.0557 0 4 4 44.32 1.41 2.0439 0 6 1 45.36 1.62 1.9992 4 4 2 45.78 9.18 1.9820 4 3 3 46.36 2.38 1.9586 -4 5 1 46.56 2.43 1.9507 4 0 4 46.72 6.39 1.9444 0 6 2 46.96 6.49 1.9350 0 3 5 47.55 1.09 1.9124 -2 3 5 47.73 2.37 1.9054 4 5 1 48.25 1.97 1.8861 6 3 0 48.92 6.64 1.8619 4 2 4 50.35 5.86 1.8124 -2 5 4 50.52 1.21 1.8067 -4 4 4 50.88 6.49 1.7946 -2 1 6 51.09 2.23 1.7878 -4 5 3 52.00 3.14 1.7587 -6 4 1 52.52 10.12 1.7424 -4 3 5 52.60 6.34 1.7401 4 6 0 53.36 5.14 1.7169 2 7 0 54.18 1.21 1.6928 -4 6 2 54.43 1.79 1.6856 4 1 5 54.71 2.07 1.6777 2 4 5 54.91 1.62 1.6721 6 2 3 55.26 1.52 1.6624 -2 3 6 55.56 8.63 1.6541 4 4 4 55.91 1.20 1.6446 0 5 5 55.99 2.15 1.6424 -6 3 4 56.83 1.88 1.6199 -6 5 1 56.91 4.47 1.6179 -4 2 6 57.06 2.32 1.6142 6 5 0 57.54 1.15 1.6017 0 7 3 57.97 5.48 1.5909 -6 5 2 58.44 11.71 1.5791 -8 0 2 58.60 1.83 1.5754 -6 2 5 58.69 13.68 1.5731 0 4 6 59.01 1.11 1.5654 6 1 4 59.21 2.01 1.5605 0 8 0 59.69 3.50 1.5491 0 1 7 60.47 2.20 1.5309 8 1 1 60.69 7.57 1.5260 4 7 1 61.08 1.89 1.5170 -8 1 3 61.16 1.07 1.5154 2 8 0 61.47 3.12 1.5085 6 5 2 61.52 3.96 1.5073 -2 8 1 61.90 6.24 1.4990 4 0 6 62.09 1.39 1.4948 2 8 1 62.93 2.91 1.4770 -2 7 4 63.01 1.24 1.4753 6 3 4 63.06 1.37 1.4742 8 0 2 63.37 2.83 1.4677 -4 1 7 63.39 1.41 1.4673 -2 5 6 63.57 6.11 1.4635 -4 7 3 63.66 2.57 1.4617 0 3 7 63.87 4.34 1.4575 4 2 6 64.56 1.48 1.4435 -6 4 5 65.60 3.21 1.4231 4 6 4 66.05 6.65 1.4146 8 4 0 66.05 1.78 1.4146 -2 8 3 67.09 1.68 1.3951 6 2 5 67.82 2.35 1.3818 0 7 5 68.14 1.08 1.3760 0 9 1 68.71 2.40 1.3660 0 0 8 68.85 1.04 1.3636 6 7 0 69.35 1.14 1.3550 0 8 4 69.68 4.09 1.3495 -6 7 2 70.73 1.23 1.3320 2 4 7 71.52 5.21 1.3192 -8 4 4 72.87 2.92 1.2981 6 7 2 74.03 6.12 1.2805 -8 0 6 74.75 1.03 1.2700 -4 9 1 77.78 1.29 1.2279 2 8 5 78.75 1.69 1.2152 8 5 3 79.41 1.08 1.2067 8 1 5 79.84 1.76 1.2014 8 4 4 80.68 1.72 1.1909 -8 7 1 81.83 1.03 1.1771 4 5 7 82.33 1.04 1.1712 0 9 5 82.95 1.24 1.1640 8 3 5 85.05 1.88 1.1405 -4 3 9 85.29 2.14 1.1380 -4 7 7 86.98 1.79 1.1202 4 4 8 88.81 1.13 1.1017 -2 9 6 89.05 1.15 1.0994 -2 11 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.