Afmite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130082 Kampf A R, Mills S J, Rossman G R, Steele I M, Pluth J J, Favreau G European Journal of Mineralogy 23 (2011) 269-277 Afmite, Al3(OH)4(H2O)3(PO4)(PO3OH)*H2O,a new mineral from Fumade, Tarn, France: description and crystal structure Locality: Fumade, Tarn, France T = 298 K _database_code_amcsd 0018452 CELL PARAMETERS: 7.3860 7.7160 11.3450 99.773 91.141 115.580 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Al 0.18640 0.83050 0.71260 1.000 2.053 Al 0.21340 0.45440 0.68790 1.000 1.895 Al 0.30420 0.85750 0.29720 1.000 1.421 P 0.32820 0.14140 0.54400 1.000 1.421 P 0.06330 0.15070 0.85650 1.000 2.132 O 0.18580 0.97180 0.59710 1.000 1.895 O 0.32400 0.08020 0.40910 1.000 2.369 O 0.54440 0.21560 0.60070 1.000 2.448 O 0.26770 0.31120 0.55760 1.000 1.737 O 0.21630 0.30950 0.80130 1.000 1.579 O 0.10410 0.97300 0.83890 1.000 1.895 O 0.84370 0.09430 0.81690 1.000 1.263 OH 0.10610 0.23420 0.99620 1.000 1.658 OH 0.23520 0.64310 0.60190 1.000 2.132 OH 0.92880 0.30420 0.64070 1.000 2.132 OH 0.15020 0.63270 0.80780 1.000 1.737 OH 0.46220 0.98480 0.77630 1.000 2.685 Wa 0.50980 0.60400 0.74430 1.000 2.132 Wa 0.89180 0.65970 0.65230 1.000 2.053 Wa 0.25890 0.61280 0.17670 1.000 2.290 Wa 0.47780 0.76730 0.99210 1.000 4.106 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 5.950345364 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.95 100.00 11.1187 0 0 1 12.98 23.33 6.8222 0 1 0 13.36 7.52 6.6253 1 0 0 13.82 15.10 6.4071 0 -1 1 14.83 2.20 5.9736 -1 0 1 15.94 46.10 5.5594 0 0 2 16.28 41.48 5.4459 1 0 1 16.53 8.21 5.3614 0 1 1 16.63 11.25 5.3314 -1 1 1 20.32 4.23 4.3708 1 -1 2 21.92 8.87 4.0545 1 0 2 22.10 20.43 4.0221 -1 1 2 22.46 10.69 3.9579 -1 -1 1 22.54 7.35 3.9445 0 1 2 23.48 1.02 3.7894 -1 2 0 24.13 1.51 3.6879 -2 1 0 24.97 17.64 3.5659 0 -1 3 25.18 4.77 3.5364 1 1 1 25.20 57.58 3.5346 -1 -1 2 25.37 4.38 3.5107 -2 1 1 25.52 32.42 3.4901 2 -1 1 25.76 5.68 3.4585 0 -2 1 26.12 4.38 3.4111 0 2 0 26.26 1.60 3.3936 1 -2 2 26.29 3.74 3.3895 -1 0 3 26.81 1.63 3.3255 1 -1 3 26.91 8.48 3.3127 2 0 0 27.85 7.25 3.2035 0 -2 2 28.06 5.42 3.1798 -2 2 0 28.86 1.43 3.0940 0 2 1 28.88 12.70 3.0916 -1 1 3 28.92 33.64 3.0874 2 0 1 29.87 11.74 2.9918 -2 2 1 30.60 44.56 2.9215 -1 2 2 30.94 14.53 2.8904 1 -2 3 31.21 16.73 2.8655 2 -2 2 31.95 4.61 2.8010 0 -2 3 32.28 3.89 2.7730 0 -1 4 32.89 2.93 2.7230 2 0 2 33.43 3.34 2.6807 0 2 2 33.63 2.36 2.6648 -1 0 4 34.37 1.34 2.6096 -2 0 3 35.08 11.15 2.5581 1 -3 1 35.17 2.42 2.5514 -1 -2 2 36.34 13.45 2.4724 1 0 4 36.42 3.70 2.4672 1 -3 2 36.52 2.00 2.4605 -1 2 3 36.75 2.03 2.4453 -2 3 0 36.83 2.91 2.4405 -3 1 0 37.27 3.61 2.4129 0 1 4 38.01 2.57 2.3675 -1 3 1 38.15 2.19 2.3590 2 -3 2 38.17 3.08 2.3575 3 -2 1 38.27 1.55 2.3519 -1 -2 3 38.76 1.37 2.3232 -2 3 1 38.83 9.28 2.3193 -2 2 3 39.46 13.09 2.2835 -2 -1 3 39.48 6.58 2.2826 1 -3 3 39.75 2.24 2.2678 0 -3 2 40.44 1.11 2.2303 -2 1 4 40.57 4.16 2.2237 0 0 5 40.86 4.42 2.2084 3 0 0 40.95 1.86 2.2040 2 1 2 41.31 1.16 2.1854 2 -2 4 41.40 2.29 2.1812 2 -3 3 41.46 2.13 2.1782 -1 0 5 42.35 7.17 2.1344 -2 3 2 42.43 1.53 2.1305 -3 0 2 42.56 1.93 2.1240 3 0 1 42.75 1.11 2.1152 3 -3 1 43.34 5.78 2.0879 -1 2 4 43.79 5.36 2.0675 1 -2 5 43.97 2.56 2.0595 1 -3 4 44.13 1.18 2.0520 -2 -1 4 44.16 1.39 2.0510 -3 3 1 44.46 1.12 2.0376 3 -2 3 45.08 4.92 2.0113 -2 -2 1 45.77 15.53 1.9824 3 0 2 46.31 2.36 1.9603 0 -3 4 46.34 3.47 1.9595 1 2 3 47.22 4.09 1.9249 -2 3 3 48.10 9.73 1.8916 -3 -1 1 48.12 1.26 1.8909 -2 -2 3 49.06 1.00 1.8570 -3 -1 2 49.17 1.29 1.8531 0 0 6 49.43 2.33 1.8439 -4 2 0 49.68 5.99 1.8352 -1 0 6 49.90 2.93 1.8276 -2 -1 5 50.26 1.35 1.8153 3 0 3 50.90 3.44 1.7940 -3 2 4 51.21 2.66 1.7837 -3 4 0 51.23 1.64 1.7832 -1 4 1 51.42 1.04 1.7771 -3 3 3 51.48 5.88 1.7751 0 -3 5 51.69 4.18 1.7685 2 -3 5 52.10 1.02 1.7553 -4 2 2 52.66 1.22 1.7381 0 -4 1 53.13 2.90 1.7240 -2 3 4 53.74 1.70 1.7056 0 4 0 53.91 1.62 1.7006 1 -4 4 54.48 1.94 1.6842 4 -1 2 54.60 2.50 1.6807 0 -4 3 55.26 2.78 1.6624 -2 1 6 56.27 2.10 1.6350 -4 0 2 57.03 5.56 1.6150 4 -3 3 57.07 1.16 1.6138 4 0 1 57.30 2.43 1.6080 3 -1 5 58.07 1.88 1.5884 0 0 7 58.41 1.30 1.5800 1 -4 5 59.67 3.52 1.5497 1 2 5 59.78 1.14 1.5470 0 4 2 59.89 5.71 1.5445 -2 3 5 60.82 1.82 1.5229 2 3 1 61.48 3.60 1.5082 3 -5 1 61.96 3.83 1.4977 -2 -3 4 62.16 1.85 1.4934 -4 0 4 62.21 3.52 1.4923 -3 5 0 62.56 2.74 1.4848 3 -2 6 62.62 1.99 1.4836 0 1 7 63.37 1.88 1.4678 4 1 0 63.71 1.63 1.4608 -2 4 4 63.96 1.94 1.4556 5 -2 1 64.28 1.37 1.4490 -3 2 6 64.58 5.00 1.4430 0 -3 7 64.62 1.59 1.4422 2 -5 4 66.39 1.62 1.4081 4 -3 5 67.65 1.16 1.3848 -5 2 3 69.62 1.06 1.3505 1 -5 5 71.49 1.03 1.3196 -5 2 4 72.06 1.69 1.3107 -2 -1 8 72.55 1.05 1.3030 4 -3 6 74.13 1.86 1.2790 2 -6 2 74.35 3.01 1.2758 5 -5 1 75.60 1.55 1.2577 -1 -5 2 76.61 3.42 1.2437 -1 -1 9 77.16 3.67 1.2362 2 0 8 80.80 1.01 1.1895 -6 4 1 83.38 1.40 1.1591 -4 -1 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.