Ardennite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the single crystal data of R060669 Donnay G, Allmann R Acta Crystallographica B24 (1968) 845-855 Si3O10 groups in the crystal structure of ardennite CELL PARAMETERS: 8.7110 5.8080 18.5100 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Pnmm ATOM X Y Z OCCUPANCY ISO(B) Mn 0.94410 0.25000 0.15540 0.765 0.950 Ca 0.94410 0.25000 0.15540 0.235 0.950 Mn 0.39560 0.75000 0.16000 1.000 0.950 Al 0.00000 0.00000 0.00000 1.000 0.620 Al 0.50000 0.00000 0.00000 1.000 0.760 Mg 0.67870 -0.00160 0.25000 0.500 0.960 Al 0.67870 -0.00160 0.25000 0.150 0.960 Fe 0.67870 -0.00160 0.25000 0.100 0.960 Cu 0.67870 -0.00160 0.25000 0.030 0.960 Si 0.76410 0.75000 0.09700 1.000 0.370 Si 0.27660 0.25000 0.09510 1.000 0.590 Si 0.34120 0.25000 0.25000 1.000 0.660 As 0.04260 0.75000 0.25000 0.905 0.450 V 0.04260 0.75000 0.25000 0.095 0.450 O 0.12840 0.02650 -0.08280 1.000 0.820 O 0.62410 -0.02070 -0.08330 1.000 0.810 O 0.11270 0.25000 0.05260 1.000 0.860 O 0.61690 0.75000 0.04150 1.000 1.910 O 0.92990 -0.00680 0.25000 1.000 1.020 O 0.44310 0.01460 0.25000 1.000 1.060 O 0.68170 0.75000 0.17760 1.000 0.190 O 0.22320 0.25000 0.18050 1.000 1.780 O 0.15400 0.75000 0.17630 1.000 0.360 OH 0.11280 0.75000 0.03230 1.000 0.950 OH 0.61490 0.25000 0.03560 1.000 0.350 OH 0.69730 0.25000 0.18170 1.000 0.910 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 5 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 8.627391783 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.56 12.61 9.2550 0 0 2 10.15 6.23 8.7110 1 0 0 11.23 3.69 7.8818 1 0 1 13.96 5.09 6.3432 1 0 2 15.99 7.75 5.5416 0 1 1 18.36 4.48 4.8324 1 1 0 18.98 8.91 4.6757 1 1 1 19.18 5.79 4.6275 0 0 4 20.39 8.48 4.3555 2 0 0 20.74 22.79 4.2836 1 1 2 20.95 24.94 4.2397 2 0 1 21.01 4.67 4.2291 0 1 3 22.56 1.75 3.9409 2 0 2 23.38 30.60 3.8044 1 1 3 25.03 17.42 3.5582 2 0 3 25.56 3.72 3.4845 2 1 0 26.02 5.42 3.4244 2 1 1 26.16 1.03 3.4071 1 0 5 26.67 1.92 3.3422 1 1 4 27.35 5.70 3.2611 2 1 2 28.14 38.96 3.1716 2 0 4 29.44 15.21 3.0341 2 1 3 30.42 100.00 2.9388 1 1 5 30.79 40.98 2.9040 0 2 0 30.79 18.92 2.9037 3 0 0 31.18 5.33 2.8686 3 0 1 31.72 16.74 2.8208 2 0 5 32.16 7.40 2.7836 2 1 4 32.31 17.47 2.7708 0 2 2 32.31 14.73 2.7705 3 0 2 32.50 4.32 2.7549 1 2 0 32.87 14.59 2.7249 1 2 1 33.95 6.20 2.6404 1 2 2 34.13 1.82 2.6273 3 0 3 34.49 53.67 2.6003 1 1 6 34.53 61.91 2.5972 3 1 0 35.38 12.43 2.5373 2 1 5 35.66 11.31 2.5175 2 0 6 35.69 6.53 2.5156 1 2 3 35.91 8.93 2.5006 3 1 2 36.53 24.70 2.4598 0 2 4 36.53 1.19 2.4596 3 0 4 37.21 7.57 2.4162 2 2 0 37.57 4.56 2.3938 3 1 3 38.01 2.60 2.3672 1 2 4 38.51 17.01 2.3378 2 2 2 38.82 27.82 2.3197 1 1 7 38.93 1.27 2.3138 0 0 8 38.99 3.34 2.3098 2 1 6 39.80 13.24 2.2648 3 1 4 39.88 9.35 2.2603 2 0 7 40.08 7.94 2.2498 2 2 3 40.83 2.46 2.2101 1 2 5 41.46 1.66 2.1778 4 0 0 41.76 11.01 2.1628 4 0 1 42.76 13.44 2.1145 0 2 6 42.94 2.63 2.1064 2 1 7 44.07 2.95 2.0549 1 2 6 44.10 2.02 2.0536 4 0 3 44.10 5.89 2.0533 3 2 0 44.33 11.75 2.0433 2 0 8 44.39 2.33 2.0408 3 2 1 44.43 1.16 2.0391 4 1 0 44.71 3.07 2.0269 4 1 1 44.79 38.51 2.0234 2 2 5 45.24 2.41 2.0046 3 2 2 45.55 1.83 1.9914 4 1 2 45.66 3.89 1.9868 3 1 6 46.06 1.63 1.9705 4 0 4 46.62 1.10 1.9483 3 2 3 47.15 2.83 1.9275 2 1 8 47.67 1.63 1.9077 1 2 7 48.41 1.98 1.8801 1 3 1 48.50 8.88 1.8771 4 0 5 48.98 1.73 1.8598 2 0 9 49.21 1.13 1.8517 1 3 2 49.23 2.40 1.8510 0 0 10 50.43 6.26 1.8096 0 2 8 50.43 1.78 1.8095 3 0 8 50.51 5.65 1.8070 1 3 3 51.14 10.86 1.7861 4 1 5 51.58 2.49 1.7718 1 2 8 52.97 8.48 1.7285 1 1 10 53.52 2.97 1.7122 4 2 2 53.81 4.27 1.7035 2 0 10 53.91 2.59 1.7006 2 3 3 54.52 12.13 1.6832 1 3 5 54.59 4.12 1.6810 4 0 7 54.75 3.52 1.6767 4 2 3 54.75 1.47 1.6766 5 0 3 55.27 5.08 1.6620 5 1 1 55.62 1.05 1.6525 2 3 4 55.78 1.58 1.6481 1 2 9 55.99 4.00 1.6423 5 1 2 56.43 8.91 1.6305 4 2 4 57.03 7.09 1.6148 4 1 7 57.16 6.00 1.6115 1 3 6 57.19 16.28 1.6108 3 3 0 57.76 3.06 1.5962 2 3 5 58.04 2.29 1.5891 1 1 11 58.13 1.38 1.5869 3 3 2 58.17 5.25 1.5858 4 0 8 58.55 31.58 1.5764 4 2 5 58.56 3.52 1.5764 5 0 5 58.83 1.86 1.5698 5 1 4 58.83 3.95 1.5697 2 0 11 58.98 2.31 1.5661 2 2 9 59.19 6.80 1.5609 0 2 10 59.20 2.95 1.5608 3 0 10 59.97 15.99 1.5425 0 0 12 60.18 4.54 1.5376 1 3 7 60.23 1.86 1.5364 1 2 10 60.31 1.01 1.5347 2 3 6 60.90 3.48 1.5213 3 3 4 61.08 25.93 1.5171 4 2 6 61.09 1.03 1.5170 5 0 6 61.52 1.25 1.5074 3 1 10 63.03 1.08 1.4749 5 2 2 63.29 20.78 1.4694 2 2 10 64.00 19.02 1.4549 4 2 7 64.04 1.04 1.4540 2 0 12 64.14 27.80 1.4520 0 4 0 64.94 2.56 1.4360 1 2 11 66.12 1.05 1.4132 6 0 3 66.27 4.74 1.4104 4 0 10 66.37 2.66 1.4085 6 1 0 67.23 1.08 1.3925 6 1 2 67.62 1.67 1.3854 5 2 5 67.63 3.46 1.3853 6 0 4 67.88 1.14 1.3809 2 2 11 68.21 1.15 1.3748 3 2 10 68.73 1.15 1.3658 1 1 13 68.93 1.89 1.3622 3 0 12 69.44 1.11 1.3535 5 1 8 69.79 3.75 1.3476 4 3 5 69.98 1.04 1.3444 2 4 3 70.76 1.59 1.3315 4 0 11 70.89 1.74 1.3294 4 2 9 71.08 5.74 1.3262 3 1 12 71.32 2.71 1.3224 1 3 10 71.34 1.16 1.3221 0 0 14 71.46 3.79 1.3202 2 4 4 72.83 2.39 1.2987 3 4 0 72.83 3.69 1.2986 6 2 0 73.27 2.58 1.2919 5 3 1 73.33 2.48 1.2910 2 4 5 73.66 2.03 1.2861 3 4 2 73.66 2.30 1.2860 6 2 2 73.90 2.53 1.2825 5 3 2 74.70 9.33 1.2707 6 2 3 74.80 2.68 1.2693 4 3 7 74.84 1.36 1.2687 4 2 10 75.09 1.58 1.2651 2 0 14 75.60 2.71 1.2578 2 4 6 75.67 1.27 1.2568 1 3 11 76.36 1.44 1.2471 5 3 4 76.92 5.51 1.2394 5 1 10 79.51 1.32 1.2055 4 4 1 79.68 3.94 1.2033 0 2 14 80.30 2.13 1.1956 1 1 15 80.98 3.22 1.1873 2 0 15 81.18 1.22 1.1849 5 1 11 81.28 2.49 1.1836 2 4 8 81.62 1.58 1.1796 7 0 5 83.08 1.17 1.1625 5 2 10 83.17 1.17 1.1615 6 3 0 84.33 2.64 1.1485 4 4 5 85.85 1.78 1.1319 7 1 6 86.42 1.17 1.1260 7 0 7 86.91 2.20 1.1209 6 1 10 87.57 4.15 1.1141 3 3 12 88.44 1.12 1.1054 7 1 7 88.47 1.46 1.1051 2 4 10 89.04 3.80 1.0995 1 5 5 89.11 1.78 1.0988 4 4 7 89.73 4.18 1.0929 7 2 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.