Bjarebyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130106 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: 9.0520 12.0910 4.9371 90.000 100.413 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: 16.62135555 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.94 66.21 8.9029 1 0 0 12.35 6.68 7.1691 1 1 0 14.65 7.35 6.0455 0 2 0 17.73 23.43 5.0014 1 2 0 18.27 1.94 4.8558 0 0 1 19.17 17.85 4.6291 -1 0 1 19.70 25.97 4.5060 0 1 1 19.95 1.56 4.4515 2 0 0 20.54 2.07 4.3231 -1 1 1 21.27 7.30 4.1773 2 1 0 23.50 1.08 3.7858 0 2 1 24.84 25.41 3.5846 2 2 0 25.66 13.85 3.4712 -2 1 1 26.86 6.70 3.3195 1 2 1 28.72 33.26 3.1081 -2 2 1 28.79 100.00 3.1013 0 3 1 29.38 52.13 3.0397 -1 3 1 29.91 20.00 2.9877 2 3 0 30.50 52.04 2.9305 2 1 1 31.03 23.41 2.8821 3 1 0 31.25 10.63 2.8623 1 4 0 31.63 24.84 2.8290 1 3 1 32.39 1.06 2.7642 -3 0 1 33.15 25.82 2.7021 2 2 1 33.25 38.82 2.6947 -3 1 1 33.64 36.25 2.6640 3 2 0 35.47 4.08 2.5310 -1 4 1 35.72 7.15 2.5139 -3 2 1 35.91 6.55 2.5007 2 4 0 36.56 23.86 2.4578 -1 0 2 37.03 22.09 2.4279 0 0 2 37.39 6.90 2.4054 1 4 1 37.64 8.00 2.3897 3 3 0 37.79 2.36 2.3804 0 1 2 38.58 1.94 2.3336 1 5 0 38.80 3.26 2.3212 -2 4 1 38.91 3.56 2.3146 -2 0 2 39.04 3.66 2.3070 3 1 1 39.53 1.75 2.2796 -3 3 1 39.58 1.52 2.2769 -1 2 2 39.65 7.75 2.2733 -2 1 2 40.02 2.60 2.2530 0 2 2 40.53 1.19 2.2257 4 0 0 40.94 1.98 2.2042 1 1 2 41.24 14.86 2.1890 4 1 0 41.73 4.91 2.1646 0 5 1 41.79 1.61 2.1616 -2 2 2 42.16 25.67 2.1434 -1 5 1 42.54 5.33 2.1249 2 5 0 42.70 8.77 2.1177 3 4 0 43.03 11.48 2.1019 1 2 2 43.11 2.17 2.0984 -1 3 2 43.32 1.06 2.0887 4 2 0 43.70 1.01 2.0716 -3 0 2 43.83 4.92 2.0655 1 5 1 44.20 10.80 2.0490 -4 2 1 44.37 5.08 2.0418 -3 1 2 44.41 9.83 2.0399 -3 4 1 44.98 23.20 2.0152 0 6 0 45.07 1.94 2.0115 -2 5 1 45.17 7.54 2.0071 -2 3 2 45.68 3.43 1.9859 2 0 2 46.19 3.19 1.9654 1 6 0 46.33 4.31 1.9597 -3 2 2 46.33 4.65 1.9597 2 1 2 46.35 7.89 1.9591 1 3 2 47.45 3.80 1.9160 -4 3 1 48.21 3.22 1.8878 2 5 1 48.23 8.55 1.8867 2 2 2 48.57 1.14 1.8746 3 5 0 49.10 7.80 1.8554 3 4 1 49.32 3.52 1.8477 -1 6 1 49.61 4.27 1.8377 -2 4 2 50.12 3.29 1.8200 -3 5 1 50.36 2.86 1.8119 -4 0 2 50.40 1.22 1.8105 4 2 1 50.70 5.43 1.8006 1 4 2 50.96 8.19 1.7919 -4 1 2 51.31 4.99 1.7806 5 0 0 51.73 7.22 1.7670 -4 4 1 51.91 3.57 1.7616 5 1 0 51.96 1.16 1.7599 -5 1 1 52.74 2.98 1.7356 -4 2 2 52.86 1.61 1.7320 3 0 2 53.13 1.09 1.7238 -1 5 2 53.36 1.14 1.7168 4 3 1 53.44 2.58 1.7145 3 1 2 53.63 3.91 1.7088 -3 4 2 53.71 1.15 1.7065 -5 2 1 54.08 1.24 1.6957 1 7 0 54.44 7.98 1.6854 3 5 1 54.91 6.08 1.6721 -2 5 2 55.16 5.40 1.6650 3 2 2 55.35 3.12 1.6598 2 4 2 55.93 1.39 1.6440 1 5 2 56.50 2.88 1.6287 5 3 0 56.51 3.02 1.6284 -3 6 1 56.55 1.16 1.6274 -5 3 1 56.55 2.29 1.6274 0 7 1 56.90 1.23 1.6183 -4 5 1 56.91 2.05 1.6180 -2 0 3 57.33 8.87 1.6071 4 4 1 58.33 8.70 1.5819 5 0 1 58.68 1.33 1.5732 -3 5 2 59.02 1.90 1.5650 -5 1 2 59.11 2.43 1.5630 -2 2 3 59.30 6.44 1.5583 -1 6 2 59.48 1.46 1.5541 -4 4 2 59.63 4.19 1.5506 0 6 2 60.31 1.78 1.5347 2 5 2 60.33 1.99 1.5342 5 4 0 60.38 6.50 1.5331 -5 4 1 60.44 1.62 1.5317 1 1 3 60.48 4.14 1.5306 -3 1 3 60.52 1.20 1.5298 3 6 1 60.79 6.30 1.5236 -1 3 3 61.34 2.98 1.5114 0 8 0 61.39 2.36 1.5103 4 0 2 61.73 3.00 1.5028 3 4 2 61.76 11.22 1.5020 0 3 3 61.79 2.11 1.5015 -2 3 3 61.88 7.89 1.4994 2 7 1 61.92 2.31 1.4987 4 1 2 62.01 4.19 1.4967 -6 0 1 62.08 3.63 1.4951 -3 2 3 62.18 9.36 1.4928 3 7 0 63.13 1.26 1.4728 6 1 0 63.14 2.62 1.4725 5 3 1 63.28 8.65 1.4696 -5 3 2 63.51 6.69 1.4648 -3 7 1 64.90 1.23 1.4367 -1 8 1 65.05 1.15 1.4338 5 5 0 65.26 4.70 1.4298 2 1 3 65.40 3.66 1.4269 0 4 3 66.06 1.92 1.4143 4 3 2 66.15 2.93 1.4126 1 8 1 66.74 1.76 1.4016 5 4 1 66.87 3.41 1.3991 -5 4 2 67.10 3.15 1.3949 -2 8 1 67.23 2.02 1.3924 6 3 0 68.24 3.15 1.3743 -3 4 3 68.31 1.56 1.3732 -6 1 2 68.59 1.80 1.3682 1 7 2 68.80 2.94 1.3646 4 7 0 69.55 3.66 1.3516 2 8 1 69.59 1.05 1.3510 4 4 2 69.84 2.58 1.3468 3 8 0 69.94 1.12 1.3451 0 5 3 70.59 1.14 1.3343 5 6 0 70.63 1.98 1.3336 -5 6 1 71.06 1.43 1.3266 -3 7 2 71.09 1.65 1.3261 5 0 2 71.48 1.40 1.3198 6 2 1 71.58 1.23 1.3182 5 1 2 72.27 1.81 1.3074 -6 3 2 72.65 1.92 1.3014 1 5 3 72.69 1.01 1.3008 -3 5 3 72.81 1.69 1.2990 -4 4 3 73.08 1.74 1.2948 0 9 1 73.26 1.18 1.2920 -5 2 3 73.57 1.31 1.2874 -1 8 2 73.65 1.22 1.2861 2 9 0 73.86 1.40 1.2831 0 8 2 75.12 2.04 1.2647 6 5 0 75.47 3.49 1.2596 5 3 2 75.60 1.09 1.2578 3 3 3 75.93 1.39 1.2532 1 8 2 76.14 3.10 1.2502 -4 7 2 76.55 1.05 1.2446 7 2 0 76.57 6.06 1.2443 5 6 1 76.90 1.84 1.2398 5 7 0 77.15 1.53 1.2363 -4 5 3 77.40 4.67 1.2330 -1 0 4 78.15 1.39 1.2230 3 7 2 78.93 1.12 1.2129 7 3 0 78.94 1.31 1.2127 3 4 3 79.02 4.20 1.2117 -5 4 3 79.32 1.69 1.2079 -6 0 3 79.32 1.01 1.2079 0 1 4 79.73 1.57 1.2027 2 8 2 79.82 2.48 1.2015 -6 6 1 80.64 1.03 1.1915 -1 7 3 82.45 1.07 1.1699 -1 10 1 82.85 2.20 1.1651 -5 7 2 83.06 1.11 1.1627 5 5 2 83.13 1.31 1.1619 -2 9 2 83.19 1.85 1.1613 3 5 3 84.00 1.92 1.1521 -3 3 4 84.01 2.03 1.1520 -4 1 4 84.12 1.00 1.1507 -3 7 3 84.18 1.19 1.1502 4 9 0 85.35 2.35 1.1373 -7 5 1 85.87 2.40 1.1318 7 3 1 88.16 2.47 1.1082 8 1 0 88.38 2.34 1.1060 2 7 3 88.53 2.57 1.1045 -2 8 3 88.77 1.89 1.1021 2 2 4 89.47 1.22 1.0953 -5 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.