Bermanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130057 Kampf A R, Moore P B American Mineralogist 61 (1976) 1241-1248 The crystal structure of bermanite, a hydrated manganese phosphate _database_code_amcsd 0000544 CELL PARAMETERS: 5.4375 19.1500 5.3960 90.000 110.261 90.000 SPACE GROUP: P2_1 ATOM X Y Z OCCUPANCY ISO(B) Mn 0.42500 0.00000 0.23680 1.000 0.530 Mn 0.92070 0.00130 0.73610 1.000 0.550 Mn 0.53860 0.25090 0.50820 1.000 1.580 P 0.44500 0.09580 0.71160 1.000 0.530 P 0.39510 0.90460 0.76030 1.000 0.440 O 0.32700 0.07490 0.41500 1.000 0.900 O 0.51400 0.92550 0.05700 1.000 0.600 O 0.29200 0.06050 0.87000 1.000 0.700 O 0.54900 0.93980 0.60500 1.000 0.700 O 0.73900 0.07340 0.82900 1.000 0.800 O 0.10100 0.92600 0.64400 1.000 0.600 O 0.40900 0.17420 0.72600 1.000 0.900 O 0.59700 0.32540 0.25700 1.000 0.900 OH 0.78600 0.03440 0.37700 1.000 0.800 OH 0.05900 0.97130 0.10100 1.000 0.500 Wa 0.83800 0.18630 0.44300 1.000 1.700 Wa 0.24100 0.31560 0.59900 1.000 1.600 Wa 0.25500 0.20420 0.13300 1.000 1.400 Wa 0.82100 0.29090 0.87700 1.000 1.800 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 17 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 13.78552391 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.24 100.00 9.5750 0 2 0 17.38 50.18 5.1011 1 0 0 17.52 15.62 5.0621 0 0 1 18.00 7.69 4.9292 1 1 0 18.13 21.63 4.8940 0 1 1 18.53 43.40 4.7875 0 4 0 19.72 3.48 4.5020 1 2 0 19.84 13.56 4.4752 0 2 1 19.98 7.59 4.4441 -1 0 1 20.52 14.00 4.3290 -1 1 1 22.05 4.31 4.0311 -1 2 1 22.31 1.58 3.9850 1 3 0 24.41 27.41 3.6472 -1 3 1 25.61 2.11 3.4783 0 4 1 27.38 38.86 3.2571 -1 4 1 28.83 1.01 3.0967 1 0 1 29.16 2.17 3.0628 1 5 0 29.24 20.55 3.0543 0 5 1 30.33 10.63 2.9465 1 2 1 30.82 49.64 2.9012 -1 5 1 32.13 33.04 2.7862 1 3 1 33.11 14.17 2.7057 1 6 0 33.18 1.19 2.6998 0 6 1 33.64 5.90 2.6642 -1 0 2 33.76 3.02 2.6553 -2 1 1 33.97 1.05 2.6388 -1 1 2 34.49 1.41 2.6002 1 4 1 34.60 2.27 2.5924 -1 6 1 34.75 3.60 2.5819 -2 2 1 35.19 2.80 2.5505 2 0 0 35.47 5.14 2.5311 0 0 2 35.51 17.63 2.5282 2 1 0 36.34 7.44 2.4720 -2 3 1 36.46 5.43 2.4646 2 2 0 36.55 1.64 2.4587 -1 3 2 36.73 22.70 2.4470 0 2 2 37.30 2.44 2.4109 1 7 0 37.99 2.84 2.3685 2 3 0 38.25 5.57 2.3529 0 3 2 38.48 4.37 2.3393 -2 4 1 38.65 7.08 2.3297 -1 7 1 38.68 2.72 2.3280 -1 4 2 40.06 6.98 2.2510 2 4 0 40.59 5.62 2.2225 1 6 1 41.09 2.24 2.1965 -2 5 1 41.73 5.01 2.1645 -2 2 2 42.59 2.85 2.1229 2 5 0 42.83 4.65 2.1116 0 5 2 42.91 9.46 2.1075 -1 8 1 43.11 2.24 2.0985 -2 3 2 44.11 2.72 2.0529 -2 6 1 44.17 7.77 2.0503 1 7 1 44.29 4.31 2.0453 -1 6 2 45.00 2.10 2.0146 2 0 1 45.53 1.92 1.9925 2 6 0 45.75 6.75 1.9832 0 6 2 46.04 1.77 1.9714 2 2 1 46.21 2.97 1.9646 1 2 2 47.29 2.49 1.9220 -2 5 2 47.32 1.36 1.9212 2 3 1 47.37 3.54 1.9191 -1 9 1 47.48 3.45 1.9150 0 10 0 47.48 2.33 1.9149 1 3 2 48.82 4.09 1.8655 2 7 0 49.22 3.57 1.8512 1 4 2 50.02 6.94 1.8236 -2 6 2 50.35 1.01 1.8124 -3 0 1 51.01 1.84 1.7905 -1 1 3 51.31 2.26 1.7808 -3 2 1 51.31 2.76 1.7806 -1 8 2 51.72 1.64 1.7675 -1 2 3 52.00 1.44 1.7587 -1 10 1 52.16 2.01 1.7537 1 9 1 52.42 6.31 1.7454 2 8 0 52.63 1.21 1.7392 0 8 2 52.89 4.79 1.7310 -1 3 3 53.10 2.62 1.7248 -2 7 2 53.81 1.35 1.7036 2 6 1 54.11 10.22 1.6950 -3 4 1 54.15 2.52 1.6937 3 1 0 54.43 2.17 1.6856 -3 2 2 54.60 2.18 1.6809 0 1 3 55.28 1.50 1.6618 0 2 3 55.85 1.03 1.6463 0 11 1 56.31 1.87 1.6339 2 9 0 56.40 1.18 1.6313 0 3 3 56.50 2.31 1.6287 1 10 1 56.51 1.45 1.6285 -2 8 2 56.53 8.95 1.6279 -1 5 3 57.77 3.94 1.5958 0 12 0 57.95 1.01 1.5914 0 4 3 58.57 3.56 1.5760 -3 6 1 58.95 2.12 1.5668 -1 6 3 59.30 1.47 1.5583 -2 10 1 59.44 4.15 1.5550 -1 10 2 59.94 7.98 1.5433 2 1 2 60.22 4.35 1.5368 -2 9 2 60.58 1.26 1.5285 2 2 2 60.64 6.43 1.5271 0 10 2 60.82 2.22 1.5230 1 12 0 60.86 1.29 1.5220 0 12 1 61.64 1.76 1.5047 2 3 2 61.73 2.08 1.5028 -1 7 3 63.55 3.35 1.4639 -3 2 3 64.21 3.34 1.4506 -2 10 2 64.29 2.93 1.4490 3 2 1 64.49 3.06 1.4449 -3 8 1 64.84 3.87 1.4379 2 11 0 65.67 1.61 1.4218 1 3 3 66.73 2.07 1.4017 3 4 1 67.09 2.24 1.3952 1 4 3 68.29 1.11 1.3735 -1 9 3 68.46 1.10 1.3704 -2 11 2 68.89 1.14 1.3630 1 5 3 69.48 2.60 1.3528 2 12 0 69.65 1.18 1.3499 0 12 2 70.02 1.32 1.3437 -3 6 3 70.40 3.04 1.3373 -4 1 2 70.72 2.72 1.3321 3 6 1 70.72 3.17 1.3321 -2 0 4 70.84 2.81 1.3302 1 13 1 70.92 1.84 1.3289 -2 1 4 70.99 1.08 1.3277 -4 2 2 71.27 1.00 1.3232 -4 3 1 73.60 1.18 1.2870 1 7 3 73.84 1.38 1.2834 -2 4 4 76.07 2.31 1.2512 1 14 1 77.85 2.13 1.2270 -1 15 1 81.56 1.45 1.1803 1 15 1 83.57 1.63 1.1570 2 11 2 87.11 1.89 1.1188 0 8 4 88.06 1.94 1.1092 -4 1 4 89.62 1.28 1.0938 4 9 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.