Beraunite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060464 Marzoni Fecia di Cossato Y, Orlandi P, Pasero M The Canadian Mineralogist 27 (1989) 441-446 Manganese-bearing beraunite from Mangualde, Portugal: mineral data and structure refinement Locality: Mangualde, Portugal CELL PARAMETERS: 20.7090 5.1457 19.2470 90.000 93.452 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 0.800 1.034 Mn 0.00000 0.00000 0.00000 0.200 1.034 Mn 0.25000 0.25000 0.00000 1.000 0.734 Fe 0.04363 0.27055 0.17228 1.000 0.869 Fe 0.10754 0.03252 0.41240 1.000 0.845 P 0.10480 0.47752 0.02599 1.000 0.640 P 0.40746 0.03940 0.18244 1.000 0.726 O 0.17720 0.48560 0.01540 1.000 0.995 O 0.42730 0.24540 0.01850 1.000 0.940 O 0.42420 0.24020 0.49960 1.000 1.216 O 0.09250 0.43920 0.10200 1.000 1.492 O 0.47940 0.04580 0.16840 1.000 1.113 O 0.10170 0.47790 0.24100 1.000 1.240 O 0.37880 0.30870 0.16550 1.000 0.979 O 0.12990 0.34140 0.36430 1.000 1.058 O 0.00760 0.04640 0.39650 1.000 1.326 O 0.19120 0.01720 0.46220 1.000 1.145 O 0.00000 0.10350 0.25000 1.000 1.366 O 0.38570 0.47280 0.32140 1.000 1.934 O 0.24710 0.08390 0.09770 1.000 1.476 O 0.23100 0.34900 0.21560 1.000 3.056 H 0.00900 0.95000 0.38800 1.000 13.423 H 0.19100 0.11700 0.47600 1.000 3.158 H -0.00200 0.97800 0.23500 0.500 11.054 H 0.12700 0.90700 0.15400 1.000 11.054 H 0.11300 0.90900 0.21500 1.000 9.475 H 0.28900 0.97400 0.11100 1.000 7.896 H 0.24100 0.16100 0.12600 1.000 2.369 H 0.25200 0.95700 0.27600 1.000 3.158 H 0.19100 0.38600 0.21800 1.000 7.106 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 18 +/- 4 +/- 17 MAX. ABS. INTENSITY / VOLUME**2: 20.32950170 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.55 / 8.57 100.00 / 50.00 10.3357 2 0 0 9.20 / 9.22 37.06 / 18.53 9.6060 0 0 2 12.19 / 12.22 28.77 / 14.39 7.2576 -2 0 2 12.94 / 12.98 1.05 / 0.53 6.8341 2 0 2 17.14 / 17.19 2.39 / 1.20 5.1679 4 0 0 18.41 / 18.45 33.12 / 16.56 4.8157 1 1 1 18.46 / 18.50 2.52 / 1.26 4.8030 0 0 4 19.89 / 19.94 6.06 / 3.03 4.4595 -2 0 4 19.90 / 19.95 2.41 / 1.20 4.4571 -1 1 2 20.14 / 20.20 14.82 / 7.41 4.4044 1 1 2 21.54 / 21.59 2.55 / 1.28 4.1229 3 1 0 21.87 / 21.92 5.19 / 2.59 4.0613 -3 1 1 23.77 / 23.83 11.44 / 5.72 3.7402 3 1 2 25.24 / 25.31 4.00 / 2.00 3.5249 -3 1 3 25.52 / 25.59 12.38 / 6.19 3.4870 -1 1 4 25.84 / 25.90 11.73 / 5.87 3.4452 6 0 0 25.90 / 25.97 4.19 / 2.09 3.4367 1 1 4 26.06 / 26.12 4.22 / 2.11 3.4171 4 0 4 26.10 / 26.17 10.66 / 5.33 3.4111 3 1 3 26.94 / 27.01 3.73 / 1.87 3.3069 -6 0 2 27.66 / 27.73 4.34 / 2.17 3.2229 5 1 0 27.83 / 27.90 2.64 / 1.32 3.2031 -5 1 1 27.84 / 27.91 10.91 / 5.45 3.2020 0 0 6 27.99 / 28.06 3.53 / 1.76 3.1856 -3 1 4 28.01 / 28.08 5.64 / 2.82 3.1826 6 0 2 28.27 / 28.34 12.13 / 6.06 3.1544 5 1 1 28.66 / 28.73 6.07 / 3.04 3.1120 -2 0 6 28.78 / 28.85 2.43 / 1.22 3.0997 -5 1 2 29.02 / 29.10 35.77 / 17.89 3.0741 3 1 4 29.09 / 29.17 7.81 / 3.91 3.0668 -1 1 5 30.99 / 31.07 1.66 / 0.83 2.8829 -6 0 4 31.22 / 31.30 2.38 / 1.19 2.8628 -3 1 5 31.63 / 31.71 4.38 / 2.19 2.8261 5 1 3 31.96 / 32.04 1.12 / 0.56 2.7984 -4 0 6 32.70 / 32.78 9.84 / 4.92 2.7363 -5 1 4 32.87 / 32.95 1.04 / 0.52 2.7229 6 0 4 32.98 / 33.07 8.44 / 4.22 2.7134 -1 1 6 34.20 / 34.28 1.74 / 0.87 2.6199 5 1 4 34.69 / 34.78 5.38 / 2.69 2.5839 8 0 0 34.82 / 34.91 2.02 / 1.01 2.5742 -3 1 6 34.84 / 34.93 4.24 / 2.12 2.5728 0 2 0 35.00 / 35.09 3.93 / 1.97 2.5613 7 1 0 35.40 / 35.49 1.29 / 0.65 2.5338 -8 0 2 35.47 / 35.57 2.42 / 1.21 2.5284 -5 1 5 36.11 / 36.20 1.48 / 0.74 2.4853 0 2 2 36.18 / 36.28 1.90 / 0.95 2.4805 -2 2 1 37.09 / 37.18 3.86 / 1.93 2.4221 -7 1 3 37.21 / 37.31 1.23 / 0.62 2.4141 5 1 5 37.31 / 37.41 3.34 / 1.67 2.4079 2 2 2 38.50 / 38.60 1.51 / 0.75 2.3364 7 1 3 38.67 / 38.76 1.44 / 0.72 2.3268 -5 1 6 38.95 / 39.05 3.97 / 1.99 2.3107 -7 1 4 38.98 / 39.08 1.23 / 0.62 2.3088 2 0 8 39.08 / 39.18 4.22 / 2.11 2.3032 4 2 0 39.24 / 39.34 1.12 / 0.56 2.2941 -4 2 1 39.98 / 40.08 1.49 / 0.75 2.2535 -4 2 2 40.42 / 40.52 2.55 / 1.27 2.2298 -4 0 8 40.49 / 40.59 1.51 / 0.76 2.2262 4 2 2 42.01 / 42.12 1.02 / 0.51 2.1490 4 2 3 42.86 / 42.97 9.24 / 4.62 2.1084 -3 1 8 43.06 / 43.17 1.27 / 0.63 2.0988 -4 2 4 43.09 / 43.20 1.72 / 0.86 2.0975 -9 1 1 43.09 / 43.21 1.38 / 0.69 2.0974 9 1 0 43.63 / 43.74 2.43 / 1.21 2.0730 -9 1 2 43.76 / 43.87 2.02 / 1.01 2.0671 10 0 0 44.02 / 44.13 1.99 / 0.99 2.0554 4 2 4 44.31 / 44.42 1.65 / 0.83 2.0428 5 1 7 45.17 / 45.29 3.50 / 1.75 2.0056 0 2 6 45.29 / 45.40 5.94 / 2.97 2.0008 6 2 2 45.71 / 45.83 1.03 / 0.51 1.9832 -6 2 3 46.02 / 46.14 1.54 / 0.77 1.9705 -5 1 8 47.20 / 47.32 1.82 / 0.91 1.9242 -3 1 9 47.27 / 47.40 2.10 / 1.05 1.9212 0 0 10 47.32 / 47.44 9.11 / 4.56 1.9196 -6 2 4 48.25 / 48.38 1.98 / 0.99 1.8845 9 1 4 48.27 / 48.40 1.06 / 0.53 1.8838 5 1 8 48.70 / 48.82 3.55 / 1.78 1.8684 3 1 9 49.98 / 50.12 2.22 / 1.11 1.8232 8 2 0 50.68 / 50.81 2.98 / 1.49 1.7998 9 1 5 51.15 / 51.28 1.95 / 0.97 1.7844 1 1 10 51.83 / 51.97 1.13 / 0.56 1.7625 -6 2 6 52.27 / 52.41 1.57 / 0.79 1.7488 11 1 1 52.44 / 52.58 2.88 / 1.44 1.7435 -2 2 8 53.12 / 53.26 2.87 / 1.43 1.7227 -6 0 10 53.25 / 53.39 1.26 / 0.63 1.7189 11 1 2 53.46 / 53.60 1.83 / 0.91 1.7125 -9 1 7 53.62 / 53.76 1.08 / 0.54 1.7079 7 1 8 53.70 / 53.84 3.62 / 1.81 1.7056 6 2 6 54.20 / 54.35 1.59 / 0.79 1.6909 10 0 6 54.30 / 54.45 1.68 / 0.84 1.6880 -11 1 4 54.45 / 54.60 1.86 / 0.93 1.6836 -7 1 9 54.65 / 54.79 2.43 / 1.21 1.6781 12 0 2 55.53 / 55.68 1.03 / 0.52 1.6534 -12 0 4 56.50 / 56.66 1.12 / 0.56 1.6273 11 1 4 57.05 / 57.21 1.91 / 0.95 1.6130 -1 3 4 57.11 / 57.27 8.87 / 4.44 1.6115 10 2 0 57.52 / 57.67 2.89 / 1.44 1.6010 0 0 12 58.94 / 59.10 2.42 / 1.21 1.5657 3 3 4 58.98 / 59.14 1.39 / 0.70 1.5647 -1 3 5 60.15 / 60.32 4.82 / 2.41 1.5371 6 2 8 60.31 / 60.47 3.94 / 1.97 1.5334 -2 2 10 61.84 / 62.01 1.91 / 0.95 1.4991 8 0 10 62.89 / 63.06 1.14 / 0.57 1.4765 14 0 0 63.82 / 64.00 1.30 / 0.65 1.4572 -9 1 10 63.87 / 64.05 1.87 / 0.94 1.4562 4 2 10 64.29 / 64.47 1.35 / 0.68 1.4477 1 3 7 64.60 / 64.78 1.62 / 0.81 1.4415 -12 0 8 65.38 / 65.56 1.03 / 0.52 1.4262 -12 2 2 65.44 / 65.62 1.94 / 0.97 1.4251 13 1 4 71.23 / 71.43 1.63 / 0.81 1.3228 -12 0 10 71.50 / 71.71 1.12 / 0.56 1.3183 1 1 14 73.56 / 73.78 1.50 / 0.75 1.2864 0 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.