Roscherite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130054 Fanfani L, Zanazzi P F, Zanzari A R Tschermaks Mineralogische und Petrographische Mitteilungen 24 (1977) 169-178 The crystal structure of a triclinic roscherite Note: B(3,3) changed from .00848 to .00488 to match reported Biso Locality: Foote Mine, North Carolina, USA _database_code_amcsd 0015664 CELL PARAMETERS: 16.0060 11.9160 6.5530 90.240 94.690 90.060 SPACE GROUP: C-1 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.50000 0.420 1.510 Al 0.00000 0.00000 0.50000 0.130 1.510 Mn 0.00000 0.00000 0.50000 0.120 1.510 Ca 0.00100 0.26110 0.24590 1.000 0.960 Mn 0.17040 0.16200 -0.00780 0.980 0.820 Ca 0.17040 0.16200 -0.00780 0.010 0.820 Mg 0.17040 0.16200 -0.00780 0.010 0.820 Mn 0.17060 -0.15860 0.49860 0.980 0.870 Ca 0.17060 -0.15860 0.49860 0.010 0.870 Mg 0.17060 -0.15860 0.49860 0.010 0.870 Be 0.33050 0.17270 0.29650 1.000 0.860 Be 0.33320 -0.17620 -0.20090 1.000 0.850 P 0.18520 0.12050 0.47520 1.000 0.800 P 0.18610 -0.12070 -0.01820 1.000 0.770 P 0.00220 0.27610 0.74770 1.000 0.770 O 0.13780 0.01060 0.50430 1.000 1.070 O 0.14120 -0.00730 0.01000 1.000 1.160 O 0.27820 0.09600 0.43820 1.000 0.960 O 0.27980 -0.10120 -0.04760 1.000 1.000 O 0.14100 0.18590 0.30460 1.000 1.100 O 0.14170 -0.18710 -0.19420 1.000 1.050 O 0.18330 0.19220 0.67130 1.000 0.990 O 0.17950 -0.18870 0.17540 1.000 1.090 O 0.04060 0.20930 0.91950 1.000 1.190 O 0.03320 -0.19820 0.42860 1.000 1.190 O 0.06850 0.35200 0.66090 1.000 0.940 O 0.06700 -0.35170 0.17280 1.000 1.260 OH 0.30110 0.15870 0.06470 1.000 0.940 OH 0.30200 -0.16190 -0.43070 1.000 1.040 Wa 0.00030 0.04460 0.21570 1.000 1.400 Wa 0.09440 0.42090 0.23540 1.000 1.610 Wa 0.09440 -0.41940 -0.27680 1.000 1.570 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 10 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 6.409855835 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.26 64.98 9.5530 -1 1 0 9.27 56.63 9.5402 1 1 0 11.09 7.23 7.9762 2 0 0 13.56 1.67 6.5310 0 0 1 14.87 100.00 5.9579 0 2 0 16.04 8.84 5.5256 -1 -1 1 16.09 1.84 5.5096 -1 1 1 16.83 1.19 5.2687 -2 0 1 16.85 4.83 5.2623 1 1 1 18.26 22.95 4.8584 -3 1 0 18.28 27.50 4.8534 3 1 0 20.13 1.93 4.4110 0 -2 1 20.22 10.96 4.3922 0 2 1 22.50 5.70 3.9518 -2 -2 1 22.56 1.74 3.9419 -2 2 1 23.66 4.18 3.7604 3 1 1 23.67 2.94 3.7595 2 2 1 26.58 11.07 3.3538 -1 -3 1 26.67 17.37 3.3431 -1 3 1 26.88 3.15 3.3163 -4 2 0 26.92 3.20 3.3120 4 2 0 27.04 1.40 3.2977 1 -3 1 27.31 8.75 3.2655 0 0 2 28.02 38.51 3.1843 -3 3 0 28.06 41.72 3.1801 3 3 0 28.42 7.16 3.1403 -1 -1 2 28.48 6.23 3.1339 -1 1 2 28.68 53.26 3.1126 -2 0 2 28.96 17.00 3.0830 -5 1 0 28.98 13.75 3.0808 5 1 0 29.30 21.42 3.0478 1 -1 2 29.37 20.44 3.0411 1 1 2 30.00 8.99 2.9790 0 4 0 30.41 48.97 2.9390 2 0 2 30.62 1.77 2.9199 -3 -3 1 31.12 2.52 2.8735 4 2 1 31.18 3.48 2.8688 0 -2 2 31.29 3.87 2.8584 0 2 2 31.84 10.60 2.8106 -3 -1 2 31.89 14.22 2.8067 -3 1 2 32.06 33.00 2.7920 -2 4 0 32.09 34.11 2.7894 2 4 0 32.40 5.92 2.7628 -2 -2 2 32.50 2.97 2.7548 -2 2 2 33.00 2.18 2.7147 0 -4 1 33.08 7.14 2.7077 5 -1 1 33.13 3.17 2.7041 5 1 1 33.71 59.86 2.6587 6 0 0 33.95 1.46 2.6403 2 -2 2 34.18 2.29 2.6230 3 -1 2 34.25 4.55 2.6183 3 1 2 34.55 1.69 2.5960 -2 -4 1 34.63 3.54 2.5904 -2 4 1 35.27 4.73 2.5447 2 -4 1 35.40 2.85 2.5355 2 4 1 35.61 1.37 2.5211 -1 -3 2 35.76 2.31 2.5112 -1 3 2 36.08 1.92 2.4891 -5 3 0 36.14 1.29 2.4857 5 3 0 36.33 4.11 2.4729 1 -3 2 36.49 3.99 2.4623 1 3 2 36.98 3.40 2.4310 4 0 2 37.01 10.48 2.4292 -6 2 0 37.05 9.45 2.4267 6 2 0 37.29 2.81 2.4116 -4 -2 2 37.36 1.68 2.4071 -4 2 2 37.66 5.52 2.3882 -4 4 0 37.72 4.47 2.3851 4 4 0 38.17 5.42 2.3575 -1 5 0 38.19 3.88 2.3565 1 5 0 38.47 5.01 2.3403 -3 -3 2 38.58 3.74 2.3335 -3 3 2 39.53 1.70 2.2800 5 -3 1 39.54 1.52 2.2791 -4 -4 1 39.59 4.22 2.2767 -4 4 1 39.64 1.06 2.2735 5 3 1 40.28 11.05 2.2389 -7 1 0 40.30 10.07 2.2378 7 1 0 40.48 8.78 2.2283 -1 -5 1 40.58 14.32 2.2230 -1 5 1 40.64 1.15 2.2201 6 2 1 40.82 2.09 2.2108 4 -4 1 40.92 7.39 2.2055 0 -4 2 40.96 4.27 2.2035 4 4 1 41.10 10.54 2.1961 0 4 2 41.50 1.73 2.1759 -3 5 0 41.55 2.19 2.1736 3 5 0 41.90 2.01 2.1560 -2 -4 2 42.03 4.33 2.1496 -6 0 2 42.09 16.99 2.1470 -1 -1 3 42.15 8.17 2.1438 -1 1 3 43.10 1.71 2.0988 1 1 3 43.14 2.31 2.0967 2 -4 2 43.34 1.26 2.0876 2 4 2 43.77 5.45 2.0681 7 -1 1 43.82 8.25 2.0662 7 1 1 44.28 1.41 2.0455 -3 -1 3 44.31 2.21 2.0444 -5 -3 2 44.36 2.03 2.0420 0 2 3 44.39 2.15 2.0406 -5 3 2 44.41 2.24 2.0397 3 5 1 44.80 2.11 2.0231 -6 -2 2 44.85 1.82 2.0210 -6 2 2 44.85 6.67 2.0208 -2 -2 3 44.97 3.83 2.0159 -2 2 3 45.49 1.67 1.9940 8 0 0 45.68 4.94 1.9860 0 6 0 45.73 3.51 1.9839 6 0 2 45.93 5.78 1.9759 -4 -4 2 46.05 5.22 1.9709 -4 4 2 47.07 1.34 1.9307 -6 4 1 47.14 3.02 1.9278 -2 6 0 47.18 4.03 1.9265 2 6 0 47.19 2.01 1.9259 -1 -5 2 47.25 3.35 1.9237 5 -3 2 47.38 1.54 1.9186 -1 5 2 47.41 4.36 1.9175 5 3 2 47.65 1.50 1.9085 -1 3 3 48.30 1.04 1.8843 6 -2 2 48.33 2.91 1.8831 1 -3 3 48.41 1.26 1.8802 6 2 2 48.49 2.14 1.8773 -4 2 3 49.03 1.27 1.8578 -5 -5 1 49.11 1.15 1.8551 -8 -2 1 49.33 1.56 1.8474 -5 1 3 50.37 1.91 1.8116 5 -5 1 50.53 2.95 1.8062 5 5 1 51.13 2.58 1.7865 3 -5 2 51.36 2.71 1.7790 3 5 2 51.37 3.16 1.7787 -4 6 0 51.37 1.25 1.7786 8 2 1 51.43 2.40 1.7768 4 6 0 51.72 2.02 1.7675 4 -2 3 51.72 10.61 1.7673 -8 0 2 52.14 1.96 1.7541 0 4 3 52.16 1.56 1.7536 -9 1 0 52.18 1.70 1.7528 9 1 0 52.45 5.44 1.7446 -6 -4 2 52.47 1.51 1.7440 -2 -4 3 52.54 6.62 1.7418 -6 4 2 52.68 3.18 1.7376 -2 4 3 53.38 3.26 1.7164 5 -1 3 53.45 1.02 1.7144 5 1 3 53.93 6.84 1.7001 0 -6 2 54.05 1.52 1.6967 2 -4 3 54.11 3.30 1.6949 -8 -2 2 54.15 2.30 1.6939 -8 2 2 54.16 5.48 1.6936 0 6 2 54.18 1.44 1.6929 -1 7 0 54.20 1.14 1.6924 1 7 0 54.41 1.05 1.6863 -5 -5 2 55.37 1.52 1.6594 9 1 1 55.41 9.75 1.6581 -8 4 0 55.49 8.68 1.6560 8 4 0 55.56 3.69 1.6540 6 -4 2 55.65 4.95 1.6515 -4 -4 3 55.77 4.26 1.6485 6 4 2 55.83 2.35 1.6466 -4 4 3 55.95 4.68 1.6435 -1 -7 1 55.96 2.61 1.6431 8 0 2 56.06 2.72 1.6405 -1 7 1 56.33 2.08 1.6332 1 7 1 56.34 1.86 1.6329 -8 4 1 56.35 13.17 1.6327 0 0 4 56.54 2.13 1.6278 -7 -1 3 56.61 1.13 1.6259 -2 0 4 56.85 4.89 1.6195 -9 3 0 56.92 5.00 1.6178 9 3 0 57.39 1.02 1.6057 -1 5 3 57.64 1.30 1.5993 -9 1 2 57.79 1.02 1.5955 1 1 4 57.80 1.78 1.5952 10 0 0 57.88 3.51 1.5932 1 -5 3 57.92 2.97 1.5922 -6 6 0 58.00 2.87 1.5900 6 6 0 58.16 2.98 1.5862 1 5 3 58.19 1.96 1.5853 8 -2 2 58.30 1.31 1.5827 8 2 2 58.30 2.08 1.5826 8 -4 1 58.45 1.18 1.5790 8 4 1 58.52 1.14 1.5772 7 -5 1 58.92 1.74 1.5676 4 4 3 59.00 1.40 1.5655 6 -2 3 60.66 1.32 1.5267 6 6 1 61.10 1.34 1.5167 3 -5 3 61.19 1.93 1.5147 3 -1 4 61.27 2.13 1.5130 3 1 4 61.50 1.10 1.5078 -7 -5 2 61.82 1.71 1.5008 7 1 3 62.05 2.72 1.4958 -9 -3 2 62.09 3.24 1.4949 -9 3 2 62.23 1.20 1.4918 -5 1 4 62.48 1.77 1.4865 -8 -2 3 62.58 1.66 1.4844 -3 -3 4 62.69 1.43 1.4819 -10 0 2 62.76 2.10 1.4805 -3 3 4 63.24 1.22 1.4703 0 -6 3 63.32 2.23 1.4687 -3 -7 2 63.51 2.99 1.4648 -3 7 2 63.75 2.16 1.4600 -6 -6 2 63.87 1.62 1.4575 -6 6 2 64.48 1.85 1.4450 -6 0 4 64.70 2.00 1.4407 3 -7 2 64.98 2.39 1.4352 3 7 2 65.27 3.09 1.4296 -2 -4 4 65.41 2.92 1.4268 3 -3 4 65.51 4.46 1.4248 -2 4 4 65.63 2.59 1.4226 3 3 4 65.63 1.21 1.4225 2 8 1 66.39 1.44 1.4081 -8 6 0 66.49 1.46 1.4062 8 6 0 66.50 2.09 1.4061 6 -6 2 66.77 1.48 1.4010 6 6 2 66.98 1.17 1.3971 5 1 4 67.40 1.14 1.3895 2 4 4 68.89 1.50 1.3629 -8 4 3 69.14 1.46 1.3587 -11 -1 2 69.97 2.41 1.3446 -1 -7 3 70.05 7.02 1.3432 6 0 4 70.29 1.76 1.3393 -1 7 3 70.63 1.46 1.3335 1 -7 3 70.89 2.53 1.3294 12 0 0 70.98 1.82 1.3278 1 7 3 71.23 1.10 1.3238 7 -7 1 71.44 1.60 1.3204 7 7 1 71.75 1.30 1.3156 4 4 4 72.00 1.61 1.3115 6 -2 4 72.15 1.19 1.3091 6 2 4 72.29 1.02 1.3070 -10 2 3 73.19 2.49 1.2932 -11 -3 2 73.21 1.73 1.2928 -11 3 2 75.41 1.02 1.2605 -2 -6 4 76.29 1.16 1.2482 -11 1 3 76.55 1.03 1.2445 -10 6 0 79.27 1.29 1.2086 -5 9 1 79.48 1.22 1.2058 -8 -4 4 79.66 2.07 1.2035 -8 4 4 80.29 1.05 1.1958 -9 -3 4 80.41 1.01 1.1942 -9 3 4 80.70 2.10 1.1907 -10 0 4 81.27 1.05 1.1837 4 -6 4 81.77 1.43 1.1778 -1 7 4 86.36 1.09 1.1266 9 7 2 86.62 1.40 1.1238 8 4 4 87.93 1.12 1.1104 6 6 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.