Anapaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141081 Catti M, Ferraris G, Ivaldi G Bulletin de Mineralogie 102 (1979) 314-318 Refinement of the crystal structure of anapaite, Ca2Fe(PO4)2*4H2O: hydrogen bonding and relationships with the bihydrated phase _database_code_amcsd 0012067 CELL PARAMETERS: 6.4400 6.8070 5.8800 101.690 104.290 70.830 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.34280 0.20937 0.70749 1.000 0.733 Fe 0.00000 0.00000 0.00000 1.000 0.797 P 0.43302 0.71811 0.77170 1.000 0.550 O 0.68060 0.62550 0.88440 1.000 0.801 O 0.31210 0.55140 0.67890 1.000 0.962 O 0.32740 0.87450 0.97420 1.000 0.740 O 0.40820 0.84670 0.57390 1.000 0.936 Ow 0.09810 0.21960 0.30980 1.000 1.034 Ow -0.04980 0.23510 -0.23560 1.000 1.091 H -0.02200 0.31700 0.33000 1.000 4.100 H 0.17700 0.26300 0.23900 1.000 5.700 H -0.13700 0.19200 -0.35500 1.000 3.000 H -0.14000 0.35200 -0.18700 1.000 4.700 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 5.991965288 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.90 52.34 6.3726 0 1 0 14.85 30.79 5.9662 1 0 0 15.69 23.48 5.6476 0 0 1 17.12 10.76 5.1787 1 1 0 19.42 2.90 4.5703 -1 0 1 19.57 36.33 4.5362 0 -1 1 19.79 7.55 4.4861 -1 -1 1 22.38 2.97 3.9728 0 1 1 23.22 29.04 3.8307 -1 1 0 23.71 72.94 3.7525 1 0 1 26.38 47.76 3.3789 1 1 1 27.54 20.68 3.2391 -1 1 1 27.60 24.84 3.2320 1 2 0 28.00 42.99 3.1863 0 2 0 28.33 89.73 3.1504 -1 -2 1 29.09 9.58 3.0695 2 1 0 29.21 25.92 3.0575 -2 -1 1 29.95 6.03 2.9831 2 0 0 31.06 100.00 2.8797 -2 0 1 31.69 18.50 2.8238 0 0 2 32.32 37.04 2.7696 -1 0 2 32.94 25.37 2.7189 0 -1 2 33.85 11.47 2.6481 -2 -2 1 34.09 36.04 2.6297 0 2 1 34.64 1.20 2.5893 2 2 0 35.15 1.30 2.5531 1 2 1 35.62 8.54 2.5201 -1 2 0 36.47 5.03 2.4634 0 1 2 36.71 29.10 2.4480 2 0 1 36.82 8.89 2.4408 -2 1 0 36.89 23.62 2.4363 -1 -2 2 39.43 6.33 2.2851 -2 0 2 39.74 31.52 2.2681 0 -2 2 40.40 25.38 2.2327 1 1 2 40.45 2.85 2.2301 -1 -3 1 40.54 2.10 2.2253 1 -1 2 40.69 15.88 2.2172 1 3 0 41.89 2.87 2.1568 2 -1 1 42.23 15.49 2.1398 2 2 1 43.15 3.10 2.0966 -2 -3 1 43.48 19.52 2.0814 0 -3 1 43.51 10.47 2.0798 3 1 0 44.52 1.95 2.0353 2 3 0 45.29 1.35 2.0021 -3 0 1 45.62 28.36 1.9887 3 0 0 45.67 29.33 1.9864 0 2 2 46.43 5.70 1.9559 -1 -3 2 46.46 10.75 1.9546 -2 1 2 47.09 2.01 1.9299 1 3 1 47.45 7.73 1.9160 -3 -1 2 47.58 6.38 1.9111 1 2 2 47.70 1.68 1.9065 0 3 1 47.74 5.56 1.9050 -1 0 3 47.81 3.65 1.9026 -2 -3 2 48.35 10.36 1.8825 0 0 3 48.52 6.22 1.8763 2 0 2 48.57 10.35 1.8743 0 -1 3 48.63 11.64 1.8724 -3 -2 2 48.99 2.40 1.8594 -1 2 2 49.56 2.40 1.8394 -2 2 1 49.66 1.53 1.8357 -2 -1 3 49.86 3.07 1.8291 -1 -2 3 50.36 10.99 1.8119 3 1 1 50.85 8.32 1.7958 -3 -3 1 51.04 24.29 1.7894 2 -2 1 51.50 17.89 1.7744 -2 -2 3 51.54 19.52 1.7732 2 3 1 51.62 4.02 1.7708 3 0 1 52.15 4.58 1.7538 -2 0 3 52.38 8.80 1.7467 -3 1 1 53.05 1.41 1.7262 3 3 0 53.12 3.84 1.7242 0 -2 3 53.25 4.44 1.7202 -1 3 1 53.39 1.51 1.7160 3 2 1 54.04 4.25 1.6969 -3 -3 2 55.13 4.76 1.6658 1 4 0 55.24 14.35 1.6629 -2 -4 1 55.34 4.79 1.6600 1 -1 3 56.85 16.62 1.6196 -2 2 2 56.99 1.21 1.6160 2 4 0 57.11 7.85 1.6128 -1 -3 3 57.32 2.47 1.6073 -3 -1 3 57.57 2.72 1.6011 -4 -1 1 57.66 2.06 1.5986 0 3 2 57.88 3.66 1.5931 0 4 0 57.92 1.57 1.5921 -3 1 2 57.95 1.00 1.5914 -4 -2 1 58.03 1.97 1.5895 0 -4 1 58.38 8.25 1.5806 1 -3 2 58.58 3.18 1.5757 -2 1 3 58.60 4.49 1.5752 -2 -4 2 59.35 1.87 1.5572 4 1 0 59.54 4.83 1.5527 2 -2 2 60.31 4.54 1.5347 4 2 0 60.46 3.42 1.5311 -2 3 0 60.77 1.72 1.5241 -4 -1 2 60.80 4.58 1.5234 -3 0 3 60.95 6.68 1.5200 1 4 1 61.09 3.26 1.5170 -4 0 1 62.20 1.33 1.4926 -4 -3 1 62.22 1.67 1.4920 -1 2 3 62.69 7.30 1.4820 -3 2 1 62.81 2.01 1.4794 1 2 3 62.94 3.31 1.4766 -3 -4 2 63.08 1.24 1.4738 0 -4 2 63.18 2.03 1.4718 3 4 0 63.29 5.89 1.4694 -1 -1 4 63.35 2.06 1.4681 2 0 3 64.56 1.55 1.4436 2 1 3 64.74 4.57 1.4399 -4 0 2 64.80 2.27 1.4387 3 2 2 65.01 8.33 1.4345 4 3 0 65.47 2.01 1.4256 -1 -2 4 65.87 1.46 1.4179 4 1 1 66.19 3.98 1.4119 0 0 4 66.35 2.51 1.4088 3 -1 2 66.59 1.07 1.4043 -2 -4 3 67.32 4.03 1.3908 4 2 1 67.49 5.53 1.3877 -1 -4 3 67.66 4.01 1.3848 -2 0 4 68.26 2.67 1.3741 -2 2 3 68.71 2.98 1.3661 -4 1 0 69.09 1.17 1.3594 0 -2 4 69.38 1.33 1.3546 -2 -5 1 69.82 1.43 1.3470 -3 -4 3 70.16 3.15 1.3414 0 1 4 70.67 2.00 1.3329 -4 -3 3 70.79 1.78 1.3310 -3 -1 4 70.94 1.03 1.3286 1 5 0 71.22 3.14 1.3241 -4 -4 2 71.43 4.11 1.3207 1 -4 2 71.52 4.97 1.3191 3 3 2 71.79 1.75 1.3148 0 4 2 71.83 1.38 1.3142 -2 -5 2 72.37 2.09 1.3057 1 -1 4 72.39 5.98 1.3055 1 3 3 74.44 1.37 1.2745 0 5 0 74.44 2.38 1.2745 -3 0 4 74.69 1.17 1.2708 -3 -5 2 75.44 2.86 1.2601 -2 4 0 75.78 1.25 1.2552 0 -3 4 75.95 2.13 1.2529 3 5 0 76.10 1.74 1.2508 3 0 3 76.52 2.52 1.2450 -1 4 2 76.52 4.47 1.2450 4 1 2 76.60 2.34 1.2439 1 -2 4 76.60 1.37 1.2438 1 5 1 76.84 5.02 1.2405 5 1 0 77.36 5.85 1.2335 3 -3 1 78.08 3.53 1.2239 -2 4 1 78.34 1.32 1.2205 -4 2 1 78.35 1.22 1.2204 -4 2 0 79.09 2.69 1.2109 -4 -2 4 79.50 6.26 1.2057 3 -1 3 80.77 2.72 1.1898 -3 -4 4 81.08 2.39 1.1861 -5 -2 3 81.14 3.13 1.1853 2 -3 3 81.29 2.40 1.1835 -4 -3 4 81.40 1.63 1.1822 -4 -5 2 82.51 3.28 1.1691 -5 -4 1 82.72 1.73 1.1667 -5 -3 3 83.32 1.09 1.1598 -2 -2 5 83.63 1.62 1.1563 -1 -2 5 84.14 1.00 1.1506 1 -3 4 84.78 2.32 1.1435 0 4 3 85.65 1.64 1.1341 0 -4 4 85.85 3.53 1.1319 -2 0 5 86.86 2.60 1.1214 -3 -2 5 87.45 3.03 1.1154 5 3 1 87.50 1.22 1.1149 -3 -1 5 88.49 2.57 1.1049 2 5 2 88.76 1.22 1.1022 2 4 3 89.13 3.26 1.0986 -5 1 2 89.58 1.31 1.0942 -2 -5 4 89.91 1.57 1.0911 -1 3 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.