Trolleite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R050545 Moore P B, Araki T American Mineralogist 59 (1974) 974-984 Trolleite, Al4(OH)3[PO4]3: A very dense structure with octahedral face-sharing dimers _database_code_amcsd 0000415 CELL PARAMETERS: 18.8500 7.1560 7.1540 90.000 100.000 90.000 SPACE GROUP: I2/c ATOM X Y Z OCCUPANCY ISO(B) Al 0.16778 -0.00654 0.32059 1.000 0.380 Al 0.07570 0.27118 0.41714 1.000 0.430 P 0.00000 0.88269 0.25000 1.000 0.350 P 0.16844 0.36728 0.08109 1.000 0.360 O 0.06458 0.01173 0.32611 1.000 0.600 O 0.02064 0.76272 0.09579 1.000 0.740 O 0.23738 0.46488 0.16861 1.000 0.730 O 0.11114 0.50844 0.00803 1.000 0.730 O 0.14191 0.24551 0.23708 1.000 0.560 O 0.18216 0.23516 -0.07554 1.000 0.750 Oh 0.00000 0.36428 0.25000 1.000 0.620 Oh 0.16141 0.87900 0.06966 1.000 0.530 H 0.00000 0.48400 0.25000 1.000 1.000 H 0.19000 0.80900 0.07200 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 17 +/- 6 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 8.557417089 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.26 21.76 6.6771 1 1 0 17.67 14.95 5.0205 0 1 1 19.03 1.24 4.6640 -2 1 1 19.12 11.99 4.6409 4 0 0 21.14 4.88 4.2036 2 1 1 24.46 12.01 3.6398 -4 1 1 25.44 6.03 3.5013 -2 0 2 26.70 12.20 3.3385 2 2 0 27.06 5.92 3.2956 5 1 0 27.74 100.00 3.2154 4 1 1 27.89 94.68 3.1992 -1 1 2 28.76 70.02 3.1036 1 2 1 28.86 35.35 3.0939 6 0 0 29.04 35.93 3.0748 -4 0 2 29.67 5.85 3.0110 -3 1 2 32.05 1.61 2.7928 -6 1 1 33.80 1.25 2.6522 3 1 2 35.12 2.86 2.5550 -6 0 2 35.63 35.14 2.5195 -5 2 1 35.77 7.31 2.5102 0 2 2 35.93 3.85 2.4994 6 1 1 38.03 2.38 2.3659 1 3 0 38.47 1.55 2.3403 6 2 0 38.61 2.44 2.3320 -4 2 2 38.81 1.37 2.3205 8 0 0 39.97 1.38 2.2558 -2 1 3 40.53 2.56 2.2257 3 3 0 40.57 3.32 2.2239 -2 3 1 40.77 1.65 2.2132 -8 1 1 40.87 3.90 2.2079 -7 1 2 43.04 4.74 2.1018 4 2 2 45.63 9.26 1.9883 4 3 1 45.72 6.05 1.9845 -1 3 2 45.78 7.76 1.9819 9 1 0 46.06 7.17 1.9706 -6 1 3 46.20 12.06 1.9648 7 2 1 46.45 15.10 1.9550 -3 2 3 49.81 2.65 1.8307 3 3 2 50.73 5.62 1.7996 8 0 2 50.79 9.25 1.7977 3 2 3 51.05 4.64 1.7890 0 4 0 51.07 4.10 1.7883 -2 0 4 51.51 4.85 1.7743 -10 0 2 51.96 1.89 1.7600 -8 1 3 52.25 2.26 1.7507 -4 0 4 52.93 1.34 1.7299 -1 1 4 54.53 1.77 1.6828 6 1 3 54.72 2.74 1.6774 1 1 4 54.72 1.71 1.6773 5 3 2 54.81 2.07 1.6750 10 1 1 54.86 1.67 1.6735 0 3 3 55.01 1.37 1.6693 4 4 0 55.21 1.84 1.6636 -5 1 4 57.31 14.34 1.6077 8 2 2 57.62 11.38 1.5996 -2 2 4 59.22 9.22 1.5602 9 3 0 59.26 1.42 1.5593 4 0 4 59.45 7.76 1.5547 -6 3 3 59.58 21.65 1.5518 2 4 2 59.71 4.23 1.5487 6 4 0 59.78 9.69 1.5470 12 0 0 59.81 6.48 1.5463 -4 4 2 59.96 5.19 1.5427 -11 2 1 60.17 5.70 1.5379 -9 2 3 60.19 12.74 1.5374 -8 0 4 60.25 1.22 1.5360 10 0 2 60.99 1.70 1.5192 2 2 4 63.48 1.54 1.4655 -6 4 2 66.76 3.88 1.4012 6 3 3 66.78 4.02 1.4008 11 1 2 66.93 4.86 1.3981 1 3 4 67.02 3.34 1.3964 -12 2 2 67.13 1.29 1.3944 3 5 0 67.29 4.46 1.3914 -4 1 5 70.91 3.74 1.3290 9 2 3 71.29 2.98 1.3229 -1 2 5 71.83 1.10 1.3142 -3 5 2 72.22 1.32 1.3081 -10 2 4 74.38 1.38 1.2754 -5 5 2 74.84 2.58 1.2687 8 4 2 74.97 3.05 1.2667 13 2 1 75.11 2.82 1.2648 -2 4 4 75.37 1.06 1.2611 6 5 1 75.46 18.63 1.2598 -10 4 2 75.53 2.53 1.2589 -7 2 5 76.64 1.06 1.2433 14 2 0 81.32 1.39 1.1832 12 1 3 81.34 1.11 1.1829 7 3 4 81.54 1.03 1.1805 2 3 5 81.62 1.06 1.1795 10 0 4 81.76 2.24 1.1779 5 2 5 81.93 2.03 1.1759 9 5 0 81.96 1.25 1.1755 14 0 2 81.97 2.41 1.1755 4 4 4 82.07 1.02 1.1742 0 0 6 82.14 2.29 1.1735 -6 5 3 82.22 2.63 1.1724 -14 3 1 82.31 1.83 1.1714 1 6 1 82.56 1.95 1.1685 -11 3 4 82.68 1.31 1.1671 -6 0 6 83.09 1.04 1.1624 -16 1 1 83.25 1.10 1.1606 -14 0 4 85.99 1.51 1.1305 -5 6 1 86.70 1.57 1.1231 -15 2 3 86.97 4.48 1.1202 10 2 4 87.42 5.40 1.1157 0 2 6 88.67 1.41 1.1031 6 5 3 88.83 1.52 1.1016 1 5 4 88.89 1.31 1.1009 16 1 1 89.67 2.03 1.0934 -9 1 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.