Ruitenbergite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110152 Grice J D, Burns P C, Hawthorne F C The Canadian Mineralogist 32 (1994) 1-14 Determination of the megastructures of the borate polymorphs pringleite and ruitenbergite _database_code_amcsd 0005342 CELL PARAMETERS: 19.9270 9.7129 17.5590 90.000 114.728 90.000 SPACE GROUP: P2_1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.09070 0.34790 0.01730 1.000 9.475 Ca 0.09180 0.54780 0.32080 1.000 11.844 Ca 0.41390 0.55990 0.23360 1.000 14.212 Ca 0.40830 0.77290 0.42810 1.000 8.685 Ca 0.08910 0.33940 0.51290 1.000 11.054 Ca 0.09620 0.54510 0.82710 1.000 10.264 Ca 0.41250 0.56950 0.73450 1.000 11.054 Ca 0.40640 0.76170 0.92960 1.000 12.633 Ca 0.21420 0.94250 0.97150 1.000 15.002 B 0.54250 0.00550 0.43780 1.000 9.475 B 0.05670 0.62420 0.11220 1.000 7.896 B 0.25180 0.59850 0.27600 1.000 11.844 B 0.54990 0.34400 0.36030 1.000 7.896 B 0.03970 0.27410 0.18560 1.000 7.896 B 0.25980 0.49680 0.02340 1.000 7.896 B -0.00870 0.76410 0.18770 1.000 7.896 B 0.14060 0.44380 0.19870 1.000 7.896 B 0.35180 0.67940 0.05080 1.000 7.896 B 0.50350 0.50200 0.45880 1.000 8.685 B 0.52090 0.36520 0.21430 1.000 11.844 B 0.25150 0.68320 0.41010 1.000 0.500 B -0.01150 0.13580 0.03890 1.000 18.950 B 0.53600 0.99020 0.92480 1.000 7.896 B 0.05190 0.63520 0.61350 1.000 8.685 B 0.24990 0.58170 0.78010 1.000 7.896 B 0.56290 0.36270 0.86240 1.000 7.896 B 0.04650 0.25260 0.68120 1.000 7.106 B 0.25380 0.49020 0.50720 1.000 13.423 B 0.00200 0.76720 0.70500 1.000 7.896 B 0.13980 0.44310 0.68580 1.000 8.685 B 0.35610 0.65230 0.55790 1.000 3.948 B 0.50290 0.50470 0.94640 1.000 7.896 B 0.50100 0.34590 0.69860 1.000 7.896 B 0.25060 0.66780 0.91360 1.000 9.475 B -0.00980 0.11560 0.55020 1.000 7.896 O 0.31980 0.56730 0.07870 1.000 22.897 O 0.50530 0.93750 0.47510 1.000 1.000 O 0.10610 0.52000 0.11850 1.000 1.000 O 0.00640 0.72820 0.27310 1.000 5.527 O 0.52250 0.42520 0.29280 1.000 32.372 O 0.30960 0.73940 0.48680 1.000 20.529 O 0.18690 0.53680 0.26770 1.000 21.318 O 0.40570 0.60580 0.03040 1.000 1.000 O 0.08970 0.36990 0.22700 1.000 1.000 O 0.39790 0.73440 0.13350 1.000 1.000 O 0.45280 0.89100 0.06640 1.000 1.000 O 0.22260 0.55590 0.42960 1.000 63.165 O 0.04730 0.23370 0.11490 1.000 2.369 O 0.03960 0.65990 0.17750 1.000 23.687 O 0.01430 0.68420 0.03610 1.000 1.000 O 0.47230 0.44080 0.13730 1.000 11.844 O 0.28830 0.66250 0.35320 1.000 1.000 OH 0.18370 0.35870 0.16660 1.000 75.799 OH 0.06890 0.27970 0.37510 1.000 5.527 OH -0.04090 0.49450 0.42480 1.000 50.532 OH 0.43910 0.52690 0.38040 1.000 12.633 OH 0.08080 0.57950 0.45180 1.000 1.000 OH 0.41280 0.82770 0.29840 1.000 1.000 OH 0.18310 0.76270 0.37540 1.000 56.059 OH 0.53530 0.63800 0.45870 1.000 1.000 OH 0.28350 0.56740 0.21970 1.000 1.000 OH 0.53160 0.70780 0.30710 1.000 4.737 OH 0.22700 0.37740 0.03440 1.000 63.165 OH -0.02310 0.40650 0.29750 1.000 57.638 O 0.31170 0.54350 0.57480 1.000 1.000 O 0.49310 0.95180 0.96440 1.000 17.371 O 0.08650 0.51910 0.61170 1.000 10.264 O -0.01550 0.69880 0.77040 1.000 1.000 O 0.52140 0.40700 0.78180 1.000 1.000 O 0.29810 0.75190 0.98570 1.000 1.000 O 0.18280 0.52510 0.75820 1.000 1.000 O 0.58590 0.10580 0.48200 1.000 27.635 O 0.10010 0.35060 0.71790 1.000 37.110 O 0.38980 0.75690 0.62450 1.000 18.950 O 0.43540 0.90770 0.56200 1.000 52.901 O 0.23370 0.53510 0.93930 1.000 1.000 O 0.02900 0.21980 0.59930 1.000 1.000 O 0.04950 0.67430 0.68450 1.000 1.000 O 0.00690 0.67540 0.53620 1.000 40.268 O 0.46870 0.47170 0.65150 1.000 1.000 O 0.28620 0.62670 0.85860 1.000 67.113 OH 0.18600 0.34460 0.66580 1.000 1.000 OH 0.08310 0.30260 0.87010 1.000 3.158 OH -0.02060 0.48270 0.95040 1.000 1.000 OH 0.42600 0.51370 0.87870 1.000 1.000 OH 0.08230 0.62310 0.95200 1.000 7.896 OH 0.40090 0.83830 0.78840 1.000 45.005 OH 0.18150 0.74620 0.87070 1.000 1.000 OH 0.54460 0.63310 0.97150 1.000 78.957 OH 0.29280 0.59550 0.73700 1.000 2.369 OH 0.51700 0.73170 0.80730 1.000 1.000 OH 0.22130 0.38670 0.53130 1.000 1.000 OH -0.02920 0.41680 0.78180 1.000 1.000 Cl 0.17400 0.06360 0.35730 1.000 39.478 Cl 0.18980 0.95850 0.21070 1.000 33.162 Cl 0.33270 0.27160 0.87800 1.000 25.266 Cl 0.28930 0.07150 0.72180 1.000 26.845 Wa 0.34960 0.33580 0.19290 1.000 16.581 Wa 0.14320 0.10290 0.03260 1.000 1.579 Wa 0.33410 0.98190 0.40440 1.000 35.531 Wa 0.20380 0.78540 0.07240 1.000 7.106 Wa 0.30320 0.31080 0.36850 1.000 41.847 Wa 0.18550 0.12120 0.87090 1.000 26.056 Wa 0.36510 0.31050 0.72350 1.000 40.268 Wa 0.16700 0.12110 0.54870 1.000 17.371 Wa 0.33290 0.96920 -0.12640 1.000 30.004 Wa 0.31440 0.07060 0.56070 1.000 9.475 Wa 0.18530 0.77880 0.54620 1.000 32.372 Wa 0.08090 0.93970 0.90010 1.000 19.739 Wa 0.16840 0.85150 0.70690 1.000 23.687 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 8 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 4.230038894 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 4.88 6.06 18.0998 1 0 0 5.54 5.35 15.9489 0 0 1 5.65 1.09 15.6448 -1 0 1 8.79 5.85 10.0595 1 0 1 9.77 52.03 9.0499 2 0 0 10.08 3.14 8.7769 -1 0 2 10.34 100.00 8.5585 1 1 0 10.66 3.10 8.2956 0 1 1 10.72 5.06 8.2519 -1 1 1 11.10 1.18 7.9745 0 0 2 12.81 3.06 6.9097 -2 1 1 13.11 1.62 6.7516 2 0 1 13.37 51.51 6.6212 2 1 0 14.23 3.01 6.2247 -3 0 2 14.37 9.40 6.1633 0 1 2 14.54 10.05 6.0923 -2 1 2 15.40 1.32 5.7541 -2 0 3 15.99 2.96 5.5438 2 1 1 16.18 2.39 5.4792 -3 1 1 16.63 9.14 5.3320 1 1 2 16.92 8.62 5.2408 -3 1 2 17.30 22.63 5.1250 3 1 0 17.81 2.75 4.9789 -1 1 3 18.27 2.49 4.8565 0 2 0 18.92 3.16 4.6905 1 2 0 19.03 1.17 4.6634 0 1 3 19.10 1.43 4.6458 0 2 1 19.27 1.19 4.6063 1 0 3 19.88 6.10 4.4664 2 1 2 19.99 1.48 4.4412 3 1 1 20.21 1.29 4.3947 -4 1 1 20.24 1.68 4.3884 -2 0 4 20.25 7.10 4.3862 -4 1 2 20.40 1.39 4.3542 -2 2 1 20.76 3.81 4.2792 2 2 0 20.91 1.30 4.2493 -1 2 2 21.67 15.87 4.1017 4 1 0 21.88 1.46 4.0627 3 0 2 22.30 2.40 3.9872 0 0 4 22.74 4.11 3.9112 -4 0 4 22.80 1.20 3.8998 -5 0 1 23.52 20.34 3.7831 3 2 0 24.15 1.02 3.6847 -5 1 2 25.50 10.45 3.4937 2 2 2 25.55 2.58 3.4861 -3 0 5 25.79 5.15 3.4549 -4 2 2 26.27 4.82 3.3920 5 1 0 26.46 1.31 3.3682 1 1 4 27.39 2.92 3.2560 -2 2 4 27.93 2.78 3.1945 -3 2 4 28.19 1.14 3.1661 -4 1 5 28.97 1.46 3.0817 0 2 4 28.98 2.79 3.0812 5 1 1 29.32 1.11 3.0462 -4 2 4 30.15 2.11 2.9639 -6 1 4 30.81 3.93 2.9024 5 2 0 30.97 4.59 2.8874 1 2 4 30.97 4.81 2.8871 1 3 2 31.14 1.52 2.8723 -3 3 2 31.36 2.74 2.8528 3 3 0 31.46 2.72 2.8438 -5 2 4 31.92 5.37 2.8040 -1 0 6 31.95 1.14 2.8013 -3 1 6 32.22 1.74 2.7782 -2 1 6 32.30 3.76 2.7719 4 2 2 32.39 2.35 2.7640 -5 0 6 32.46 1.99 2.7586 -4 1 6 32.69 3.71 2.7396 -6 2 2 32.90 1.50 2.7224 2 3 2 33.18 1.42 2.7004 5 2 1 33.26 2.93 2.6940 -1 1 6 33.71 1.78 2.6585 -5 1 6 33.77 2.64 2.6544 -7 1 4 34.05 9.02 2.6330 4 3 0 34.42 1.27 2.6053 -2 3 4 34.86 1.20 2.5735 -3 3 4 35.00 2.73 2.5639 0 1 6 35.45 1.22 2.5320 3 3 2 35.65 1.72 2.5183 -6 1 6 35.74 2.07 2.5122 -5 3 2 35.94 4.20 2.4987 7 1 0 36.08 2.48 2.4895 -2 2 6 36.29 2.53 2.4753 -4 2 6 36.79 1.19 2.4430 3 2 4 37.02 1.24 2.4282 0 4 0 37.26 2.89 2.4132 5 3 0 37.36 1.46 2.4072 1 1 6 37.49 3.25 2.3992 -7 2 4 38.38 1.06 2.3453 2 4 0 38.47 2.05 2.3403 -1 4 2 39.48 1.95 2.2823 7 2 0 39.85 1.34 2.2622 -3 4 2 40.19 1.66 2.2437 -6 3 4 40.63 2.51 2.2206 6 2 2 40.95 2.03 2.2039 7 0 2 40.96 2.20 2.2035 8 1 0 41.08 1.61 2.1973 -8 2 2 41.14 1.13 2.1942 -4 0 8 41.46 2.04 2.1780 -9 0 2 42.22 2.46 2.1403 -4 1 8 42.24 3.13 2.1396 4 4 0 42.41 2.66 2.1314 -3 1 8 42.45 1.19 2.1293 3 3 4 42.66 1.55 2.1196 -5 1 8 43.42 1.43 2.0843 3 4 2 43.49 3.29 2.0810 2 2 6 43.64 1.53 2.0739 0 4 4 43.89 1.90 2.0630 -4 4 4 44.34 1.54 2.0430 5 2 4 44.40 5.23 2.0405 -8 2 6 45.17 1.26 2.0072 -9 2 4 45.68 2.59 1.9861 4 3 4 46.05 2.42 1.9712 1 3 6 46.09 1.66 1.9693 9 1 0 46.38 1.45 1.9577 -8 3 4 46.74 1.64 1.9434 -7 3 6 47.03 1.62 1.9320 2 4 4 47.05 1.18 1.9315 1 5 0 47.49 1.24 1.9145 -6 4 4 47.59 1.24 1.9109 -1 2 8 48.10 1.44 1.8916 6 4 0 48.27 1.17 1.8855 -7 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.