Bjarebyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130107 Moore P B, Araki T American Mineralogist 59 (1974) 567-572 Bjarebyite, Ba(Mn,Fe)2Al2(OH)3[PO4]3: Its atomic arrangement _database_code_amcsd 0000407 CELL PARAMETERS: 9.0670 12.1520 4.9370 90.000 100.480 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Ba 0.54760 0.75000 0.74200 0.900 0.690 Sr 0.54760 0.75000 0.74200 0.100 0.690 Mn 0.29630 -0.10890 0.20480 0.450 0.660 Fe 0.29630 -0.10890 0.20480 0.450 0.660 Mg 0.29630 -0.10890 0.20480 0.100 0.660 Al 0.08990 0.40030 0.12750 1.000 0.610 P 0.15630 0.75000 0.68530 1.000 0.610 P 0.33120 0.44090 0.70340 1.000 0.630 O 0.28040 0.75000 0.94220 1.000 0.890 O 0.22900 0.75000 0.42980 1.000 0.750 O 0.06020 0.64540 0.68880 1.000 0.910 O 0.36940 0.55570 0.61530 1.000 0.970 O 0.25610 0.44950 0.96520 1.000 0.920 O 0.22510 0.38220 0.46570 1.000 0.990 O 0.47050 0.36880 0.78590 1.000 0.920 OH 0.12200 0.25000 0.00660 1.000 0.810 OH 0.05720 0.55670 0.19050 1.000 0.770 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 11 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 16.54233088 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.92 65.87 8.9157 1 0 0 12.31 6.67 7.1885 1 1 0 14.58 7.37 6.0760 0 2 0 17.66 23.44 5.0209 1 2 0 18.27 1.92 4.8546 0 0 1 19.16 17.73 4.6321 -1 0 1 19.69 25.79 4.5082 0 1 1 19.92 1.55 4.4579 2 0 0 20.52 2.05 4.3283 -1 1 1 21.23 7.28 4.1852 2 1 0 23.46 1.07 3.7927 0 2 1 24.77 25.38 3.5942 2 2 0 25.62 13.79 3.4771 -2 1 1 26.82 6.67 3.3241 1 2 1 28.65 33.22 3.1154 -2 2 1 28.70 100.00 3.1102 0 3 1 29.29 52.16 3.0492 -1 3 1 29.80 20.02 2.9979 2 3 0 30.49 51.69 2.9319 2 1 1 30.98 23.33 2.8868 3 1 0 31.10 10.67 2.8756 1 4 0 31.55 24.81 2.8357 1 3 1 32.33 1.06 2.7688 -3 0 1 33.12 25.71 2.7052 2 2 1 33.18 38.71 2.6997 -3 1 1 33.57 36.20 2.6697 3 2 0 35.33 4.09 2.5404 -1 4 1 35.63 7.14 2.5196 -3 2 1 35.77 6.56 2.5105 2 4 0 36.55 23.68 2.4581 -1 0 2 37.04 21.89 2.4273 0 0 2 37.27 6.92 2.4129 1 4 1 37.54 8.02 2.3962 3 3 0 37.79 2.34 2.3803 0 1 2 38.39 1.95 2.3448 1 5 0 38.65 3.27 2.3294 -2 4 1 38.88 3.54 2.3160 -2 0 2 39.02 3.63 2.3085 3 1 1 39.42 1.75 2.2858 -3 3 1 39.55 1.51 2.2787 -1 2 2 39.61 7.71 2.2751 -2 1 2 40.00 2.59 2.2541 0 2 2 40.47 1.19 2.2289 4 0 0 40.95 1.96 2.2039 1 1 2 41.18 14.82 2.1924 4 1 0 41.55 4.93 2.1733 0 5 1 41.74 1.60 2.1642 -2 2 2 41.98 25.85 2.1521 -1 5 1 42.36 5.35 2.1339 2 5 0 42.55 8.78 2.1244 3 4 0 43.02 11.40 2.1026 1 2 2 43.04 2.17 2.1015 -1 3 2 43.23 1.06 2.0926 4 2 0 43.65 1.00 2.0738 -3 0 2 43.66 4.94 2.0730 1 5 1 44.10 10.79 2.0533 -4 2 1 44.26 9.86 2.0464 -3 4 1 44.31 5.06 2.0443 -3 1 2 44.75 23.42 2.0253 0 6 0 44.89 1.95 2.0193 -2 5 1 45.09 7.52 2.0106 -2 3 2 45.69 3.40 1.9855 2 0 2 45.95 3.21 1.9750 1 6 0 46.26 4.29 1.9627 -3 2 2 46.30 7.85 1.9609 1 3 2 46.34 4.61 1.9595 2 1 2 47.33 3.80 1.9208 -4 3 1 48.05 3.22 1.8937 2 5 1 48.22 8.49 1.8873 2 2 2 48.38 1.14 1.8814 3 5 0 48.99 7.81 1.8595 3 4 1 49.09 3.55 1.8557 -1 6 1 49.49 4.27 1.8419 -2 4 2 49.93 3.30 1.8266 -3 5 1 50.29 2.85 1.8144 -4 0 2 50.35 1.22 1.8124 4 2 1 50.61 5.42 1.8034 1 4 2 50.88 8.17 1.7945 -4 1 2 51.23 4.98 1.7831 5 0 0 51.58 7.23 1.7721 -4 4 1 51.82 3.55 1.7643 5 1 0 51.86 1.16 1.7631 -5 1 1 52.65 2.98 1.7385 -4 2 2 52.86 1.60 1.7319 3 0 2 52.98 1.09 1.7283 -1 5 2 53.28 1.14 1.7193 4 3 1 53.44 2.56 1.7146 3 1 2 53.50 3.91 1.7128 -3 4 2 53.59 1.14 1.7100 -5 2 1 53.80 1.25 1.7040 1 7 0 54.28 8.00 1.6899 3 5 1 54.75 6.09 1.6767 -2 5 2 55.14 5.36 1.6656 3 2 2 55.27 3.11 1.6620 2 4 2 55.80 1.39 1.6475 1 5 2 56.28 3.04 1.6347 -3 6 1 56.28 2.30 1.6346 0 7 1 56.38 2.88 1.6320 5 3 0 56.41 1.16 1.6311 -5 3 1 56.70 1.24 1.6235 -4 5 1 56.89 2.04 1.6184 -2 0 3 57.21 8.87 1.6102 4 4 1 58.28 8.66 1.5832 5 0 1 58.51 1.33 1.5776 -3 5 2 58.92 1.89 1.5676 -5 1 2 58.98 1.00 1.5660 -2 7 1 59.07 2.42 1.5639 -2 2 3 59.10 6.46 1.5631 -1 6 2 59.33 1.46 1.5577 -4 4 2 59.44 4.20 1.5551 0 6 2 60.17 2.00 1.5378 5 4 0 60.18 1.77 1.5376 2 5 2 60.20 6.51 1.5371 -5 4 1 60.31 1.20 1.5346 3 6 1 60.44 4.12 1.5317 -3 1 3 60.45 1.60 1.5313 1 1 3 60.75 6.27 1.5246 -1 3 3 61.00 3.02 1.5190 0 8 0 61.37 2.35 1.5106 4 0 2 61.62 7.94 1.5052 2 7 1 61.64 2.99 1.5046 3 4 2 61.72 2.10 1.5029 -2 3 3 61.73 11.15 1.5027 0 3 3 61.89 4.18 1.4993 -6 0 1 61.90 2.30 1.4990 4 1 2 61.90 9.44 1.4990 3 7 0 62.02 3.61 1.4965 -3 2 3 63.02 1.26 1.4750 6 1 0 63.04 2.61 1.4746 5 3 1 63.13 8.65 1.4726 -5 3 2 63.22 6.75 1.4708 -3 7 1 64.57 1.24 1.4434 -1 8 1 64.85 1.15 1.4377 5 5 0 65.27 4.66 1.4294 2 1 3 65.34 3.65 1.4282 0 4 3 65.83 2.95 1.4187 1 8 1 66.01 1.91 1.4154 4 3 2 66.61 1.75 1.4040 5 4 1 66.70 3.41 1.4023 -5 4 2 66.76 3.18 1.4012 -2 8 1 67.09 2.02 1.3951 6 3 0 68.12 3.15 1.3765 -3 4 3 68.17 1.56 1.3755 -6 1 2 68.35 1.81 1.3724 1 7 2 68.51 2.96 1.3696 4 7 0 69.23 3.69 1.3571 2 8 1 69.49 1.05 1.3526 4 4 2 69.50 2.60 1.3526 3 8 0 69.83 1.11 1.3470 0 5 3 70.34 1.14 1.3384 5 6 0 70.37 1.99 1.3379 -5 6 1 70.78 1.44 1.3312 -3 7 2 71.06 1.64 1.3265 5 0 2 71.39 1.39 1.3213 6 2 1 71.55 1.22 1.3187 5 1 2 72.10 1.81 1.3100 -6 3 2 72.53 1.01 1.3033 -3 5 3 72.55 1.91 1.3030 1 5 3 72.67 1.68 1.3012 -4 4 3 72.69 1.76 1.3008 0 9 1 73.15 1.18 1.2938 -5 2 3 73.25 1.23 1.2922 2 9 0 73.25 1.32 1.2922 -1 8 2 73.55 1.41 1.2877 0 8 2 74.90 2.04 1.2678 6 5 0 75.40 3.47 1.2607 5 3 2 75.57 1.08 1.2582 3 3 3 75.63 1.40 1.2574 1 8 2 75.85 3.11 1.2543 -4 7 2 76.35 6.07 1.2473 5 6 1 76.40 1.04 1.2466 7 2 0 76.60 1.85 1.2439 5 7 0 76.97 1.53 1.2388 -4 5 3 77.41 4.63 1.2329 -1 0 4 77.92 1.39 1.2261 3 7 2 78.75 1.01 1.2152 0 10 0 78.76 1.12 1.2150 7 3 0 78.85 4.20 1.2139 -5 4 3 78.88 1.31 1.2135 3 4 3 79.19 1.69 1.2096 -6 0 3 79.34 1.00 1.2077 0 1 4 79.44 1.58 1.2064 2 8 2 79.55 2.49 1.2050 -6 6 1 80.40 1.03 1.1943 -1 7 3 81.97 1.08 1.1754 -1 10 1 82.53 2.20 1.1688 -5 7 2 82.74 1.31 1.1665 -2 9 2 82.92 1.10 1.1644 5 5 2 83.09 1.84 1.1624 3 5 3 83.76 1.20 1.1549 4 9 0 83.86 1.00 1.1537 -3 7 3 83.92 1.91 1.1530 -3 3 4 83.94 2.02 1.1528 -4 1 4 85.09 2.35 1.1401 -7 5 1 85.73 2.39 1.1333 7 3 1 88.00 2.46 1.1098 8 1 0 88.17 2.34 1.1081 2 7 3 88.22 2.58 1.1076 -2 8 3 88.79 1.87 1.1019 2 2 4 89.37 1.22 1.0963 -5 1 4 89.94 1.28 1.0908 -8 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.