Paravauxite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040179 Baur W H Neues Jahrbuch fur Mineralogie, Monatshefte 1969 (1969) 430-433 The crystal structure of paravauxite, Fe2+Al2(PO4)2(OH)2(OH2)6*2H2O CELL PARAMETERS: 5.2293 10.5504 6.9610 106.850 110.750 72.141 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 1.100 Al 0.00000 0.50000 0.00000 1.000 0.600 Al 0.00000 0.50000 0.50000 1.000 0.600 P 0.34310 0.66650 0.92240 1.000 0.600 Op 0.16390 0.64810 0.04200 1.000 0.800 Op 0.29350 0.57590 0.70020 1.000 0.900 Op 0.26910 0.81670 0.90690 1.000 1.200 Op 0.34050 0.37200 0.95670 1.000 0.800 Oh 0.13980 0.50340 0.29120 1.000 0.900 Ow 0.23330 0.31890 0.54370 1.000 1.100 Ow 0.24740 0.01240 0.31950 1.000 2.200 Ow 0.22250 0.10850 0.92830 1.000 2.300 Ow 0.26400 0.80720 0.50500 1.000 2.100 H 0.31000 0.50000 0.30000 1.000 3.000 H 0.27000 0.30000 0.68000 1.000 3.000 H 0.41000 0.30000 0.52000 1.000 3.000 H 0.25000 0.08000 0.39000 1.000 3.000 H 0.25000 0.93000 0.37000 1.000 3.000 H 0.17000 0.16000 0.95000 1.000 3.000 H 0.36000 0.14000 0.03000 1.000 3.000 H 0.30000 0.75000 0.64000 1.000 3.000 H 0.16000 0.74000 0.46000 1.000 3.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 7.049436985 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.99 65.65 9.8317 0 1 0 13.90 100.00 6.3731 0 0 1 14.95 16.68 5.9269 0 -1 1 18.05 24.03 4.9158 0 2 0 18.53 50.59 4.7871 -1 -1 1 18.64 22.99 4.7614 1 0 0 18.76 19.50 4.7289 1 1 0 21.48 9.90 4.1367 -1 -2 1 22.53 6.08 3.9469 -1 1 0 22.85 20.39 3.8920 1 2 0 24.56 14.96 3.6248 -1 1 1 25.03 3.05 3.5579 0 2 1 26.43 5.66 3.3723 1 0 1 27.02 1.25 3.3005 -1 -1 2 27.21 5.70 3.2772 0 3 0 27.50 13.94 3.2438 1 1 1 27.61 1.94 3.2304 0 -1 2 27.96 16.16 3.1906 0 -3 1 28.00 55.00 3.1866 0 0 2 28.23 16.91 3.1607 -1 -2 2 28.93 32.46 3.0866 -1 2 0 29.35 4.87 3.0428 1 3 0 30.16 2.45 2.9635 0 -2 2 31.35 8.84 2.8532 1 2 1 31.42 32.55 2.8469 -1 2 1 32.16 1.47 2.7832 -1 -3 2 33.01 6.43 2.7137 1 -2 1 33.19 6.66 2.6995 0 3 1 34.76 34.15 2.5810 -1 -4 1 34.99 2.19 2.5642 -2 -2 1 36.23 8.84 2.4795 -2 0 1 36.40 6.42 2.4682 0 -4 1 37.14 1.67 2.4205 1 4 0 37.58 6.52 2.3935 -2 -2 2 37.79 8.37 2.3807 2 0 0 37.94 2.95 2.3713 -2 -3 1 38.05 2.25 2.3651 -1 -4 2 38.06 6.43 2.3645 2 2 0 38.29 13.53 2.3505 1 0 2 39.35 1.72 2.2896 1 -3 1 39.38 1.29 2.2879 -1 2 2 39.42 2.25 2.2861 -1 3 1 39.68 12.45 2.2715 -2 -3 2 39.76 4.77 2.2669 1 1 2 40.14 2.59 2.2467 -2 0 2 41.18 1.97 2.1922 -1 0 3 41.98 3.17 2.1524 1 -2 2 42.56 6.00 2.1244 0 0 3 42.80 8.84 2.1130 0 -2 3 42.83 6.17 2.1115 -2 -4 1 43.29 4.98 2.0902 1 2 2 43.45 5.84 2.0825 0 3 2 43.77 2.51 2.0683 -2 -4 2 44.07 5.15 2.0549 2 1 1 44.43 1.60 2.0391 1 4 1 44.98 4.32 2.0152 -2 -2 3 45.12 2.26 2.0094 -1 1 3 45.21 13.19 2.0057 -1 4 0 45.74 1.13 1.9835 -2 -1 3 45.91 2.13 1.9765 -2 2 1 45.98 2.26 1.9738 -1 -4 3 45.99 4.74 1.9735 -2 2 0 46.20 7.12 1.9649 -2 -3 3 46.56 2.68 1.9508 2 -1 1 46.68 4.19 1.9460 2 4 0 46.90 2.50 1.9374 1 -4 1 48.41 1.35 1.8804 -2 0 3 49.39 1.45 1.8454 2 3 1 50.13 2.98 1.8198 0 2 3 50.35 4.95 1.8124 -2 2 2 50.56 1.06 1.8054 2 -2 1 50.66 4.12 1.8021 -1 2 3 51.76 2.58 1.7662 -1 -5 3 52.00 5.71 1.7587 1 0 3 52.67 6.01 1.7378 -1 -2 4 53.71 1.08 1.7065 1 1 3 53.86 1.77 1.7021 1 -2 3 54.13 1.44 1.6942 -3 -1 2 54.27 1.23 1.6904 -3 -3 1 54.94 1.77 1.6712 0 -6 1 54.95 3.05 1.6710 1 6 0 55.07 1.96 1.6677 1 4 2 55.16 2.64 1.6652 -1 4 2 55.33 2.70 1.6603 1 -5 1 55.44 2.50 1.6575 -3 0 1 55.70 1.80 1.6503 -2 -2 4 56.13 8.37 1.6386 0 6 0 56.19 3.09 1.6370 0 3 3 56.21 1.07 1.6364 -2 -3 4 56.40 2.66 1.6314 -2 -6 2 56.50 6.05 1.6288 -3 -4 2 56.69 1.78 1.6238 -2 -6 1 56.76 4.73 1.6219 2 2 2 56.77 2.97 1.6217 -3 0 2 57.06 2.85 1.6141 -1 -4 4 57.51 1.31 1.6026 -1 5 1 57.79 3.31 1.5953 0 -6 2 57.88 2.31 1.5933 0 0 4 58.12 2.84 1.5871 3 0 0 58.39 1.14 1.5804 -2 -4 4 58.85 7.74 1.5693 2 -2 2 58.95 3.07 1.5667 -3 -1 3 59.69 4.85 1.5490 -2 0 4 59.94 2.69 1.5433 -2 4 0 60.06 1.89 1.5404 -2 -6 3 60.37 1.09 1.5332 2 3 2 60.89 1.17 1.5213 -2 4 1 60.98 1.10 1.5193 2 5 1 61.73 1.99 1.5028 -1 -7 1 61.95 2.48 1.4979 3 4 0 62.70 1.43 1.4817 0 -4 4 62.81 2.54 1.4794 2 -4 1 65.12 1.95 1.4325 0 2 4 65.42 2.78 1.4266 2 4 2 65.58 1.36 1.4235 -2 4 2 66.02 1.02 1.4150 -3 -6 2 66.38 1.66 1.4083 3 3 1 66.45 1.08 1.4069 -3 -4 4 66.52 2.01 1.4057 -3 2 2 67.17 2.03 1.3937 1 0 4 67.28 2.92 1.3916 -2 -6 4 67.49 2.43 1.3877 -1 -6 4 68.80 1.20 1.3645 -2 -3 5 69.24 2.99 1.3569 2 -4 2 69.66 2.02 1.3498 0 6 2 71.34 2.34 1.3220 1 7 1 71.40 2.03 1.3211 1 6 2 72.47 2.12 1.3042 -4 -3 2 72.48 1.81 1.3040 -4 -2 2 73.33 2.86 1.2911 -2 0 5 73.36 1.20 1.2905 -2 -8 2 73.93 1.34 1.2821 -4 -4 2 74.16 1.55 1.2786 -3 -7 3 74.85 1.55 1.2686 -4 -2 3 75.96 1.96 1.2528 1 -6 3 76.19 1.00 1.2496 3 -3 1 77.59 1.02 1.2304 -2 -6 5 78.23 2.42 1.2220 -1 4 4 78.47 1.06 1.2189 -3 -1 5 79.14 1.15 1.2102 2 8 0 80.08 1.02 1.1983 0 7 2 81.18 1.14 1.1849 -3 2 4 82.91 1.20 1.1645 -1 -8 4 83.93 1.19 1.1529 2 -2 4 86.10 1.00 1.1293 -1 8 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.