Ferrowyllieite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R160068 Moore P B, Molin-Case J American Mineralogist 59 (1974) 280-290 Contribution to pegmatite phosphate giant crystal paragenesis: II. The crystal chemistry of wyllieite, Na2Fe2Al[PO4]3, a primary phase _database_code_amcsd 0000397 CELL PARAMETERS: 11.9493 12.3846 6.3661 90.000 114.543 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Na 0.50000 0.00000 0.00000 0.910 1.200 Ca 0.49030 0.00130 0.50450 0.250 0.160 Mn 0.49030 0.00130 0.50450 0.250 0.160 Na -0.00040 -0.02180 0.24850 0.700 1.200 Fe -0.00050 0.26380 0.23660 0.750 0.780 Mg -0.00050 0.26380 0.23660 0.250 0.780 Fe 0.27260 -0.35160 0.36260 1.000 1.090 Al 0.21870 -0.16640 0.64340 0.750 0.600 Fe 0.21870 -0.16640 0.64340 0.250 0.600 P -0.00720 -0.28540 0.25920 1.000 0.650 P 0.23810 -0.11430 0.14570 1.000 0.730 P 0.23760 0.09710 0.61750 1.000 0.810 O 0.45310 -0.28890 0.55090 1.000 1.070 O 0.44980 -0.71700 0.01670 1.000 0.980 O 0.08200 -0.37370 0.24290 1.000 1.270 O 0.11040 -0.64900 0.71990 1.000 1.430 O 0.34320 -0.34700 0.11140 1.000 1.300 O 0.31890 -0.67330 0.58660 1.000 1.310 O 0.12190 0.40200 0.28070 1.000 1.100 O 0.12880 -0.41480 0.85360 1.000 1.360 O 0.22160 -0.18400 0.32880 1.000 1.200 O 0.23800 -0.83360 0.81770 1.000 1.310 O 0.33100 -0.50830 0.38370 1.000 1.540 O 0.32260 -0.51270 0.88390 1.000 1.640 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 11 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 12.32004712 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.83 15.57 8.1694 1 1 0 14.03 9.92 6.3137 -1 0 1 14.30 39.21 6.1923 0 2 0 16.31 13.93 5.4349 2 0 0 16.48 4.17 5.3805 1 2 0 16.90 1.50 5.2458 0 1 1 18.57 2.09 4.7782 -2 1 1 20.09 1.95 4.4209 -1 2 1 21.00 1.79 4.2296 0 2 1 21.40 5.50 4.1522 1 1 1 21.76 4.29 4.0847 2 2 0 24.80 1.06 3.5907 1 2 1 25.62 31.08 3.4775 3 1 0 25.78 3.14 3.4552 -1 3 1 26.52 4.63 3.3615 0 3 1 27.12 1.82 3.2883 -3 2 1 27.73 1.79 3.2176 2 1 1 28.54 1.14 3.1272 3 2 0 28.84 1.30 3.0961 0 4 0 29.33 29.20 3.0448 -1 1 2 29.65 10.01 3.0129 1 3 1 30.46 1.12 2.9342 2 2 1 30.88 13.68 2.8955 0 0 2 31.34 36.10 2.8538 -3 1 2 31.64 3.83 2.8275 -3 3 1 31.74 1.59 2.8194 0 1 2 31.82 15.27 2.8125 -2 2 2 31.95 1.58 2.8014 -1 2 2 32.80 16.69 2.7304 0 4 1 32.89 4.11 2.7231 3 3 0 32.96 45.16 2.7174 4 0 0 33.30 100.00 2.6902 2 4 0 33.73 2.74 2.6575 -2 4 1 34.19 11.40 2.6229 0 2 2 34.64 11.67 2.5896 -4 0 2 35.00 1.49 2.5641 3 1 1 35.41 1.11 2.5348 -4 1 2 35.43 3.48 2.5335 1 4 1 35.92 31.54 2.4998 -1 3 2 36.00 18.93 2.4949 1 1 2 36.10 8.53 2.4884 4 2 0 37.65 8.17 2.3891 -4 2 2 39.06 4.74 2.3058 -1 5 1 40.78 2.52 2.2126 3 3 1 41.67 7.00 2.1677 1 3 2 42.21 8.04 2.1412 5 1 0 43.59 1.03 2.0761 2 2 2 43.62 19.46 2.0748 -3 1 3 43.86 3.72 2.0641 0 6 0 44.30 10.05 2.0448 3 5 0 44.35 1.74 2.0424 4 4 0 44.69 1.78 2.0279 1 6 0 45.67 1.46 1.9864 -4 4 2 46.07 11.87 1.9704 -5 3 2 46.70 1.99 1.9450 -1 5 2 46.82 2.28 1.9404 -6 0 2 47.10 5.92 1.9296 2 6 0 47.25 6.12 1.9235 5 3 0 47.85 1.45 1.9010 4 3 1 48.08 1.98 1.8923 -3 5 2 48.56 2.38 1.8750 -3 3 3 49.21 5.36 1.8516 -6 2 2 50.71 5.37 1.8002 3 5 1 50.86 1.31 1.7954 2 4 2 51.18 6.56 1.7848 5 1 1 51.46 1.61 1.7757 1 5 2 52.08 1.21 1.7561 -6 3 2 52.35 3.21 1.7478 -2 4 3 52.86 13.01 1.7321 3 3 2 53.01 6.62 1.7276 -2 6 2 53.81 5.44 1.7036 -1 7 1 54.60 1.10 1.6808 0 6 2 54.75 1.91 1.6766 -7 1 2 55.07 2.19 1.6675 -6 4 1 55.24 1.62 1.6630 -6 2 3 55.61 1.91 1.6528 5 3 1 55.92 9.14 1.6442 -6 4 2 56.31 1.49 1.6339 5 5 0 56.35 2.52 1.6328 1 3 3 57.24 2.05 1.6095 -2 5 3 57.26 4.33 1.6088 4 2 2 57.46 2.41 1.6038 -3 5 3 58.01 1.02 1.5898 3 7 0 58.38 5.35 1.5807 -1 5 3 58.79 12.50 1.5706 -2 0 4 58.96 1.44 1.5665 2 2 3 59.08 14.58 1.5636 6 4 0 59.12 1.25 1.5626 2 7 1 59.35 1.05 1.5571 -7 1 3 59.73 1.73 1.5481 0 8 0 60.05 3.01 1.5408 7 1 0 60.83 2.13 1.5227 -5 1 4 61.18 8.06 1.5149 -3 7 2 61.46 1.86 1.5087 -1 1 4 61.69 1.23 1.5035 -1 8 1 61.90 2.98 1.4991 -5 5 3 62.06 3.65 1.4956 0 8 1 62.27 6.35 1.4910 -8 0 2 62.63 1.50 1.4832 -2 8 1 63.40 1.49 1.4671 -7 3 3 63.43 3.91 1.4664 3 7 1 63.44 1.45 1.4664 -6 0 4 63.76 3.06 1.4596 5 1 2 63.84 1.44 1.4580 5 5 1 63.96 1.23 1.4556 -1 6 3 64.07 3.15 1.4534 7 3 0 64.08 6.48 1.4531 1 7 2 64.26 4.72 1.4496 -8 2 2 65.00 1.60 1.4348 2 4 3 66.09 2.98 1.4138 -6 6 2 66.49 6.87 1.4062 -4 4 4 66.61 1.97 1.4039 2 8 1 67.50 1.32 1.3876 -8 2 3 68.36 1.92 1.3722 5 7 0 68.76 1.36 1.3652 1 9 0 69.14 2.87 1.3587 8 0 0 70.23 4.65 1.3402 -1 7 3 71.20 1.55 1.3243 -8 4 1 72.01 5.56 1.3114 0 4 4 72.46 1.26 1.3044 -5 5 4 73.16 1.09 1.2936 -8 4 3 73.44 3.68 1.2894 -5 7 3 74.51 6.67 1.2736 2 0 4 78.43 1.26 1.2193 -6 8 1 79.31 1.76 1.2080 -7 5 4 79.34 1.05 1.2077 0 8 3 80.39 1.91 1.1946 -8 4 4 81.32 1.72 1.1831 -3 7 4 83.06 1.25 1.1627 5 9 0 83.51 1.45 1.1576 -9 3 4 85.65 2.47 1.1341 7 3 2 85.98 2.53 1.1306 5 7 2 89.94 1.42 1.0908 1 11 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.