Calcioaravaipaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the single crystal data of R100033 Kampf A R, Merlino S, Pasero M American Mineralogist 88 (2003) 430-435 Order-disorder approach to calcioaravaipaite, [PbCa2Al(F,OH)9]: The crystal structure of the triclinic MDO polytype AMCSD#0002986 CELL PARAMETERS: 7.7140 7.5050 12.2150 98.860 96.910 90.000 SPACE GROUP: C-1 ATOM X Y Z OCCUPANCY ISO(B) Pb 0.74457 0.52709 0.10749 1.000 1.595 Ca 0.39250 0.64970 0.61440 1.000 0.947 Ca 0.89320 0.65760 0.61370 1.000 0.932 Al 0.25110 0.54530 0.18130 1.000 1.121 F 0.06730 0.56550 0.26480 1.000 1.342 F 0.84490 0.89840 0.27490 1.000 1.658 F 0.14840 0.69810 0.09480 1.000 2.369 F 0.43190 0.52650 0.10020 1.000 1.737 F 0.64740 0.85130 0.09300 1.000 2.132 F 0.34430 0.73710 0.27680 1.000 1.500 F 0.12730 0.62100 0.49910 1.000 0.947 F 0.62010 0.63040 0.50530 1.000 1.105 F 0.68540 0.57140 0.29050 1.000 1.658 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 6 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 44.87151619 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.38 100.00 11.9794 0 0 1 14.79 1.31 5.9897 0 0 2 16.49 2.73 5.3772 -1 1 0 16.99 9.51 5.2175 -1 -1 1 17.90 4.11 4.9560 1 -1 1 18.27 17.49 4.8569 -1 1 1 19.66 11.51 4.5160 1 1 1 20.15 23.91 4.4069 -1 -1 2 21.91 17.55 4.0562 1 -1 2 22.26 7.24 3.9931 0 0 3 22.52 26.96 3.9487 -1 1 2 23.23 45.29 3.8283 2 0 0 23.52 10.48 3.7826 -2 0 1 24.00 31.29 3.7075 0 -2 1 24.01 30.99 3.7071 0 2 0 24.56 20.25 3.6253 1 1 2 25.22 23.58 3.5315 -1 -1 3 25.27 44.73 3.5243 2 0 1 26.05 2.13 3.4202 -2 0 2 26.24 17.35 3.3968 0 -2 2 26.24 17.28 3.3957 0 2 1 27.46 17.95 3.2481 1 -1 3 28.19 14.64 3.1652 -1 1 3 29.83 21.32 2.9949 0 0 4 30.25 9.42 2.9550 0 -2 3 30.26 9.53 2.9538 0 2 2 30.31 22.50 2.9486 -2 0 3 30.59 12.90 2.9226 1 1 3 31.35 5.76 2.8535 -1 -1 4 33.32 14.28 2.6887 -2 -2 1 33.33 14.54 2.6886 -2 2 0 33.86 6.94 2.6470 1 -1 4 33.98 11.96 2.6386 2 -2 1 33.98 11.65 2.6383 2 2 0 34.38 1.70 2.6087 -2 -2 2 34.38 1.65 2.6084 -2 2 1 35.49 2.53 2.5293 0 -2 4 35.51 2.60 2.5282 0 2 3 35.75 7.17 2.5119 -2 0 4 36.25 2.11 2.4780 2 -2 2 36.26 2.06 2.4774 2 2 1 36.98 3.89 2.4309 -3 -1 1 37.03 1.47 2.4274 -3 1 0 37.29 2.18 2.4112 1 1 4 37.32 5.14 2.4097 -3 1 1 37.54 15.18 2.3959 0 0 5 38.04 4.88 2.3658 -3 -1 2 38.05 5.49 2.3650 -1 3 0 38.31 2.45 2.3495 3 -1 1 38.49 1.94 2.3390 1 3 0 38.66 11.45 2.3288 -1 -3 2 39.13 5.30 2.3024 -3 1 2 39.38 2.94 2.2881 1 -3 2 39.50 7.80 2.2814 3 1 1 39.66 12.57 2.2728 -1 3 1 40.44 5.24 2.2307 2 0 4 40.55 7.10 2.2247 -3 -1 3 40.64 3.47 2.2201 1 3 1 40.97 8.32 2.2028 -1 -3 3 41.02 10.47 2.2004 3 -1 2 41.59 6.36 2.1717 0 -2 5 41.60 6.25 2.1708 0 2 4 41.68 1.73 2.1668 -1 1 5 41.98 4.73 2.1522 -2 0 5 42.20 3.74 2.1416 1 -3 3 42.30 7.87 2.1368 -3 1 3 42.63 4.37 2.1209 -1 3 2 42.85 8.26 2.1105 3 1 2 44.08 4.95 2.0544 1 3 2 44.32 5.43 2.0439 -3 -1 4 44.55 2.82 2.0339 -1 -3 4 44.68 12.82 2.0281 2 -2 4 44.70 13.01 2.0275 2 2 3 44.95 4.88 2.0168 3 -1 3 45.33 2.76 2.0005 -1 -1 6 45.43 4.49 1.9966 0 0 6 45.95 14.70 1.9749 -2 -2 5 45.97 14.86 1.9743 -2 2 4 46.20 6.11 1.9650 1 -3 4 46.61 1.70 1.9487 -3 1 4 46.76 1.79 1.9426 -1 3 3 47.14 7.32 1.9281 2 0 5 47.16 7.72 1.9271 -4 0 1 47.30 2.77 1.9216 3 1 3 48.11 1.21 1.8913 -4 0 2 48.19 2.09 1.8884 1 -1 6 48.31 5.10 1.8841 0 -2 6 48.32 4.90 1.8834 0 2 5 48.52 15.52 1.8762 0 -4 1 48.60 5.55 1.8735 1 3 3 48.81 2.79 1.8659 -2 0 6 49.10 3.48 1.8554 -1 1 6 49.10 5.57 1.8553 4 0 1 49.87 1.70 1.8285 3 -1 4 50.29 3.20 1.8143 -4 0 3 50.95 1.81 1.7924 -3 3 0 51.18 3.17 1.7850 1 -3 5 51.21 3.15 1.7839 -3 -3 2 51.77 3.53 1.7657 -3 3 1 52.03 2.91 1.7577 1 1 6 52.63 3.13 1.7392 -3 -3 3 52.94 3.22 1.7295 -1 -1 7 53.46 3.34 1.7141 -4 2 0 53.46 3.33 1.7140 -4 -2 1 53.59 2.82 1.7101 -4 0 4 53.78 2.50 1.7046 -3 3 2 54.16 1.30 1.6936 3 3 1 54.35 7.26 1.6880 4 -2 1 54.35 7.26 1.6878 4 2 0 54.46 2.79 1.6848 2 -4 1 54.46 2.71 1.6848 -2 -4 1 54.76 2.62 1.6764 -3 -1 6 55.18 1.68 1.6645 -3 -3 4 55.48 4.61 1.6563 2 -4 2 55.49 4.59 1.6561 2 4 0 55.64 1.85 1.6520 3 -3 3 55.89 1.08 1.6451 -2 -4 3 55.90 1.02 1.6449 -2 4 1 55.94 2.86 1.6436 1 -1 7 56.68 2.78 1.6241 2 -2 6 56.70 2.65 1.6236 2 2 5 56.90 2.38 1.6182 -1 1 7 57.40 2.39 1.6054 3 3 2 57.73 4.23 1.5970 -4 -2 4 57.73 1.93 1.5969 -1 3 5 57.74 4.21 1.5968 -4 2 3 57.86 3.35 1.5936 -3 1 6 57.88 1.30 1.5931 -4 0 5 57.99 3.02 1.5903 0 -4 5 58.02 3.05 1.5897 0 4 3 58.28 1.17 1.5832 -2 -4 4 58.30 1.21 1.5828 -2 4 2 59.37 2.35 1.5566 3 -3 4 59.98 2.24 1.5423 1 1 7 60.16 1.48 1.5382 1 3 5 60.91 3.23 1.5210 -1 -3 7 60.94 1.38 1.5202 -1 -1 8 61.12 2.58 1.5163 -3 -1 7 61.29 1.63 1.5124 -4 -2 5 61.30 1.66 1.5121 -4 2 4 61.61 1.62 1.5053 3 3 3 61.70 1.30 1.5034 -2 -4 5 61.72 1.30 1.5030 -2 4 3 61.97 2.37 1.4974 0 0 8 62.25 1.39 1.4913 -5 1 2 62.90 1.04 1.4775 0 -4 6 62.93 1.06 1.4769 0 4 4 63.08 1.65 1.4738 -5 -1 3 63.46 2.31 1.4658 1 -3 7 64.10 1.26 1.4527 1 -1 8 64.17 1.42 1.4514 -5 1 3 64.31 3.37 1.4485 -1 3 6 64.56 1.64 1.4436 -3 1 7 64.93 1.23 1.4361 2 -4 5 64.96 1.22 1.4356 2 4 3 65.23 1.20 1.4304 5 -1 2 65.34 1.13 1.4281 -1 5 1 65.57 2.14 1.4238 3 1 6 65.92 1.12 1.4170 -3 3 5 66.08 1.17 1.4139 4 0 5 66.24 1.00 1.4110 1 5 1 66.53 1.39 1.4055 -1 -5 4 66.76 1.56 1.4011 5 1 2 66.99 1.93 1.3969 1 3 6 67.60 1.07 1.3857 1 -5 4 67.82 2.25 1.3819 -1 -3 8 67.99 1.01 1.3788 -1 5 2 68.48 1.66 1.3701 4 -2 5 68.50 1.67 1.3698 4 2 4 68.53 1.41 1.3693 5 -1 3 68.69 1.77 1.3665 -3 -3 7 69.19 2.65 1.3577 3 -1 7 69.95 1.20 1.3449 2 -4 6 69.98 1.21 1.3444 2 4 4 69.98 1.94 1.3443 -4 -4 2 69.98 1.90 1.3443 -4 4 0 70.62 1.07 1.3337 1 -3 8 71.51 1.99 1.3193 4 -4 2 71.52 1.99 1.3192 4 4 0 71.55 1.05 1.3187 -1 3 7 71.71 1.96 1.3162 -3 3 6 72.25 1.04 1.3076 -2 0 9 73.00 2.07 1.2960 3 1 7 73.51 1.10 1.2883 -5 3 2 74.33 1.49 1.2761 6 0 0 74.86 1.59 1.2683 -3 -3 8 75.63 1.25 1.2573 3 -5 3 76.22 1.53 1.2492 0 -6 2 76.22 1.53 1.2491 0 -6 1 76.91 1.10 1.2397 3 5 1 76.96 1.10 1.2390 3 -1 8 77.68 1.63 1.2292 -6 0 4 78.80 1.03 1.2145 -4 -4 6 78.83 1.00 1.2142 -4 4 4 79.97 1.45 1.1997 6 -2 1 79.97 1.46 1.1997 6 2 0 80.11 1.86 1.1979 0 0 10 80.31 1.10 1.1955 0 -2 10 80.34 1.10 1.1952 0 2 9 80.78 1.30 1.1898 -2 -6 2 80.78 1.29 1.1897 2 -6 1 81.16 1.05 1.1851 -2 0 10 81.34 1.04 1.1829 -6 -2 4 81.35 1.05 1.1828 -6 2 3 83.21 1.91 1.1611 -4 0 9 88.85 1.31 1.1014 -2 -6 6 88.88 1.29 1.1011 -2 6 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.