Hureaulite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refiend from single crystal data of R090070 Moore P B, Araki T American Mineralogist 58 (1973) 302-307 Hureaulite, Mn5(H2O)4[PO3(OH)]2[PO4]2: Its atomic arrangement CELL PARAMETERS: 17.6740 9.1520 9.5120 90.000 96.560 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00000 0.10238 0.75000 1.000 0.690 Mn 0.31696 0.08821 -0.31470 1.000 0.670 Mn 0.17453 -0.02833 -0.13408 1.000 0.740 P 0.41723 0.32038 -0.09009 1.000 0.660 P 0.16098 0.26066 -0.37176 1.000 0.600 O 0.34550 0.22780 -0.13380 1.000 1.130 OH 0.48840 0.21500 -0.07960 1.000 1.240 O 0.42310 0.43310 -0.20720 1.000 1.110 O 0.41560 0.39150 0.05580 1.000 1.050 O 0.16380 0.23570 -0.53310 1.000 1.000 O 0.07600 0.26550 -0.34070 1.000 0.960 O 0.20190 0.40400 -0.32570 1.000 1.010 O 0.20240 0.13260 -0.28850 1.000 0.930 OH 0.42130 -0.00810 -0.34630 1.000 1.700 OH 0.25990 0.07960 0.03100 1.000 1.090 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 8.631284250 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.08 60.89 8.7791 2 0 0 10.90 89.98 8.1157 1 1 0 14.00 15.71 6.3240 -1 1 1 14.76 16.58 6.0021 1 1 1 17.99 4.98 4.9307 3 1 0 18.78 27.31 4.7249 0 0 2 19.49 33.76 4.5549 -3 1 1 20.23 7.97 4.3896 4 0 0 21.11 1.78 4.2085 3 1 1 21.25 2.67 4.1804 -1 1 2 21.58 13.99 4.1185 0 2 1 21.90 17.77 4.0579 2 2 0 23.40 8.40 3.8021 -2 2 1 24.32 11.90 3.6592 2 2 1 24.81 5.53 3.5883 -3 1 2 26.08 9.42 3.4164 -4 0 2 27.13 20.14 3.2871 0 2 2 27.37 25.47 3.2584 3 1 2 27.84 25.75 3.2051 -5 1 1 28.17 3.84 3.1678 4 2 0 28.22 100.00 3.1620 -2 2 2 28.98 20.07 3.0810 -4 2 1 29.31 17.76 3.0470 4 0 2 29.77 63.84 3.0011 2 2 2 29.78 10.49 3.0000 5 1 1 30.55 20.19 2.9264 6 0 0 30.99 40.97 2.8855 1 1 3 31.51 3.71 2.8392 -5 1 2 32.22 7.26 2.7786 -3 1 3 32.71 11.18 2.7376 -4 2 2 33.11 9.17 2.7052 3 3 0 33.99 33.57 2.6379 -3 3 1 34.15 11.59 2.6258 -6 0 2 34.57 13.83 2.5946 0 2 3 34.93 9.99 2.5684 5 1 2 34.98 12.36 2.5652 3 3 1 35.07 4.66 2.5588 -1 3 2 35.39 4.81 2.5362 4 2 2 35.72 2.51 2.5138 1 3 2 36.78 16.34 2.4437 -6 2 1 37.04 4.79 2.4269 2 2 3 37.17 1.32 2.4191 7 1 0 37.34 7.46 2.4082 -7 1 1 37.42 1.36 2.4031 -5 1 3 37.42 2.62 2.4030 -3 3 2 37.97 1.74 2.3696 6 0 2 38.09 8.07 2.3624 0 0 4 38.31 2.80 2.3496 -2 0 4 38.62 10.72 2.3313 6 2 1 39.11 8.40 2.3030 5 3 0 39.46 7.14 2.2839 7 1 1 39.57 7.16 2.2775 -6 2 2 39.58 1.40 2.2771 -5 3 1 39.95 8.75 2.2565 -7 1 2 40.32 4.18 2.2368 1 1 4 40.73 3.01 2.2152 -3 1 4 41.10 17.32 2.1961 -1 3 3 41.13 15.60 2.1948 8 0 0 41.28 3.00 2.1872 -4 0 4 41.95 11.81 2.1536 1 3 3 42.09 5.17 2.1469 4 2 3 42.19 1.19 2.1420 2 4 1 42.35 5.05 2.1341 -5 3 2 42.90 7.40 2.1080 -3 3 3 43.29 6.79 2.0902 -2 2 4 43.97 3.25 2.0593 0 4 2 44.07 10.08 2.0548 3 1 4 44.43 7.17 2.0390 -6 2 3 44.66 7.22 2.0289 4 4 0 45.33 3.79 2.0007 3 3 3 45.64 8.32 1.9877 4 0 4 45.85 3.07 1.9789 8 2 0 45.99 2.65 1.9733 -4 2 4 46.89 3.52 1.9375 7 3 0 47.11 8.07 1.9292 -5 3 3 47.55 1.18 1.9122 -9 1 1 47.64 3.05 1.9089 8 0 2 47.85 1.68 1.9011 -4 4 2 47.93 2.03 1.8981 8 2 1 48.81 5.63 1.8659 7 3 1 48.90 2.31 1.8625 -1 1 5 49.48 3.81 1.8421 -9 1 2 50.01 2.18 1.8240 7 1 3 50.03 2.75 1.8231 4 2 4 50.64 1.70 1.8025 6 4 0 50.97 4.12 1.7916 -1 5 1 51.21 1.12 1.7837 1 5 1 51.90 4.65 1.7618 8 2 2 52.09 1.49 1.7558 10 0 0 52.31 2.93 1.7489 -2 2 5 52.37 11.13 1.7470 3 5 0 52.49 1.18 1.7434 6 0 4 52.61 2.23 1.7396 7 3 2 52.77 6.25 1.7346 3 3 4 53.09 2.85 1.7250 -6 4 2 53.28 4.65 1.7193 -9 1 3 53.44 7.89 1.7145 -5 3 4 53.65 5.89 1.7082 -8 0 4 53.68 2.97 1.7075 3 5 1 53.74 1.32 1.7056 -1 5 2 54.21 4.78 1.6921 1 5 2 55.12 3.15 1.6661 4 4 3 55.45 5.83 1.6570 -3 5 2 55.85 10.95 1.6462 -9 3 1 55.86 6.04 1.6460 6 4 2 55.95 2.09 1.6436 9 3 0 55.95 9.16 1.6435 0 4 4 56.10 1.33 1.6393 10 2 0 56.71 1.33 1.6231 5 5 0 57.05 1.26 1.6142 -1 3 5 57.06 7.80 1.6142 -6 4 3 57.51 4.18 1.6026 -10 2 2 57.57 2.65 1.6009 -9 3 2 57.60 3.52 1.6003 -8 2 4 57.86 3.64 1.5936 9 3 1 57.98 1.51 1.5906 5 3 4 58.05 7.19 1.5889 7 3 3 58.10 3.82 1.5877 10 0 2 58.13 4.70 1.5869 10 2 1 58.17 7.56 1.5860 1 3 5 58.17 5.47 1.5858 5 5 1 58.23 2.45 1.5844 -1 5 3 58.33 4.69 1.5819 -2 0 6 58.62 1.64 1.5749 -6 2 5 58.70 6.44 1.5728 -9 1 4 58.72 1.10 1.5725 11 1 0 58.93 2.98 1.5672 4 2 5 59.21 1.52 1.5606 -5 5 2 60.47 9.51 1.5311 1 1 6 60.72 2.87 1.5253 0 6 0 60.94 1.19 1.5203 2 0 6 61.00 1.57 1.5190 6 4 3 61.03 1.25 1.5183 -9 3 3 61.05 4.82 1.5178 -5 3 5 61.30 2.40 1.5123 3 3 5 61.37 3.55 1.5108 5 5 2 61.59 3.93 1.5058 0 6 1 61.86 8.26 1.5000 10 2 2 62.08 2.67 1.4951 -2 2 6 62.35 1.09 1.4892 0 2 6 62.58 1.84 1.4843 -6 4 4 62.66 2.07 1.4827 -5 1 6 62.97 1.06 1.4761 -7 5 1 63.03 1.16 1.4749 -5 5 3 63.59 8.61 1.4632 12 0 0 63.79 1.08 1.4590 -4 2 6 63.82 3.39 1.4584 -2 4 5 64.16 1.01 1.4516 0 6 2 64.48 1.15 1.4451 -12 0 2 64.58 1.01 1.4430 -8 2 5 64.60 4.00 1.4428 2 2 6 64.79 2.33 1.4390 -7 5 2 64.88 2.41 1.4372 7 3 4 65.05 2.97 1.4338 1 5 4 65.52 2.51 1.4247 -9 1 5 65.77 3.29 1.4199 -11 3 1 65.78 1.46 1.4196 -10 2 4 65.90 1.68 1.4174 2 4 5 66.05 1.07 1.4145 -9 3 4 66.48 1.26 1.4064 -1 3 6 67.02 1.03 1.3964 -10 4 1 67.12 1.32 1.3945 10 2 3 67.21 3.12 1.3929 10 4 0 67.27 3.57 1.3919 -7 1 6 67.55 2.21 1.3867 6 4 4 67.66 3.99 1.3848 7 5 2 68.37 1.19 1.3721 -5 5 4 69.35 2.19 1.3550 -8 0 6 69.48 1.00 1.3528 -6 4 5 69.49 2.29 1.3526 6 6 0 70.37 1.08 1.3379 10 0 4 70.55 1.44 1.3349 9 5 0 70.90 1.40 1.3291 -12 2 3 71.12 1.20 1.3256 -13 1 2 72.41 1.72 1.3051 7 5 3 72.63 1.56 1.3017 -2 2 7 72.87 1.16 1.2980 -5 1 7 72.94 1.72 1.2969 7 3 5 73.26 2.54 1.2921 4 6 3 73.39 1.61 1.2901 1 7 1 74.03 1.08 1.2806 -4 2 7 74.34 1.54 1.2760 3 7 0 74.66 1.36 1.2713 3 1 7 76.91 1.32 1.2396 -3 7 2 77.53 1.24 1.2313 8 6 1 77.57 1.30 1.2308 -8 6 2 77.98 1.41 1.2253 5 7 0 79.15 1.83 1.2101 4 6 4 79.19 1.09 1.2096 14 2 0 79.62 1.22 1.2041 -14 2 2 79.70 1.59 1.2031 -9 5 4 80.69 1.17 1.1909 -8 6 3 81.18 1.76 1.1848 12 0 4 81.48 1.25 1.1812 -11 1 6 81.52 1.27 1.1807 11 5 1 82.03 1.72 1.1748 8 2 6 82.04 1.14 1.1746 -3 1 8 82.16 1.04 1.1732 -10 4 5 82.19 1.06 1.1729 -8 2 7 82.22 1.10 1.1725 3 7 3 83.18 1.13 1.1614 -5 5 6 84.09 2.57 1.1511 -5 1 8 84.92 1.06 1.1419 14 2 2 85.22 1.52 1.1387 -12 4 4 85.50 1.40 1.1357 0 8 1 87.84 1.20 1.1114 -11 5 4 88.82 2.84 1.1016 5 5 6 89.08 1.27 1.0991 -15 3 1 89.19 2.28 1.0980 -2 6 6 89.80 1.20 1.0922 -15 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.