Manganbabingtonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140743 Nagashima M, Mitani K, Akasaka M Mineralogy and Petrology 108 (2014) 287-301 Structural variation of babingtonite depending on cation distribution at the octahedral sites Note: Sample 6 Locality: Iron Cap mine, Graham County, Arizona, USA _database_code_amcsd 0020458 CELL PARAMETERS: 7.4780 11.6400 6.6920 91.680 93.960 104.490 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.78527 0.94188 0.14065 1.000 1.125 Ca 0.23699 0.51981 0.30439 1.000 1.041 Fe 0.59341 0.64493 0.06234 0.230 0.852 Mn 0.59341 0.64493 0.06234 0.740 0.852 Mg 0.59341 0.64493 0.06234 0.030 0.852 Fe 0.04515 0.23514 0.18576 0.970 0.732 Al 0.04515 0.23514 0.18576 0.030 0.732 Si 0.28630 0.05405 0.34250 1.000 0.892 Si 0.46026 0.31431 0.42419 1.000 0.790 Si 0.80683 0.44495 0.20928 1.000 0.751 Si 0.98996 0.71407 0.30967 1.000 0.801 Si 0.32797 0.83740 0.10741 1.000 0.861 O 0.19680 0.98930 0.53650 1.000 1.342 O 0.12850 0.08020 0.18560 1.000 1.019 O 0.43310 0.17216 0.43560 1.000 1.129 O 0.31630 0.33850 0.24630 1.000 0.963 O 0.54960 0.61950 0.36680 1.000 1.082 O 0.67720 0.37120 0.37240 1.000 0.940 O 0.96960 0.38420 0.15990 1.000 1.066 O 0.67960 0.47290 0.02480 1.000 1.011 O 0.92660 0.56918 0.33670 1.000 0.971 O 0.87440 0.75640 0.12550 1.000 1.058 O 0.01850 0.22100 0.47900 1.000 1.176 O 0.20540 0.73710 0.24930 1.000 1.019 O 0.51150 0.80260 0.05750 1.000 1.208 O 0.80470 0.14120 0.08160 1.000 1.113 O 0.39170 0.96820 0.22910 1.000 1.248 H 0.11900 0.90780 0.52400 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 10 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 6.765855931 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.85 37.82 11.2566 0 1 0 12.26 4.20 7.2175 1 0 0 12.79 30.63 6.9235 -1 1 0 13.28 32.55 6.6682 0 0 1 15.11 2.31 5.8625 0 -1 1 15.75 3.83 5.6283 0 2 0 16.18 1.46 5.4787 1 1 0 17.36 2.03 5.1091 -1 2 0 17.38 5.16 5.1027 -1 0 1 18.82 7.26 4.7158 1 0 1 18.90 4.54 4.6960 1 -1 1 20.10 15.68 4.4177 -1 -1 1 20.15 1.37 4.4071 0 -2 1 21.14 1.93 4.2023 0 2 1 21.79 22.69 4.0794 -1 2 1 21.84 4.54 4.0699 1 1 1 22.35 6.61 3.9772 1 2 0 23.71 4.11 3.7522 0 3 0 23.80 8.45 3.7386 -1 3 0 23.91 5.99 3.7210 -2 1 0 25.17 2.41 3.5387 -1 -2 1 25.73 26.24 3.4618 -2 2 0 26.66 4.12 3.3438 -2 1 1 26.69 3.27 3.3396 0 -3 1 26.74 9.30 3.3341 0 0 2 26.98 1.08 3.3048 1 2 1 27.15 7.46 3.2842 -2 0 1 27.26 4.66 3.2711 1 -3 1 27.43 2.01 3.2511 -1 3 1 27.80 1.93 3.2086 2 1 0 27.84 1.97 3.2047 0 3 1 28.22 5.25 3.1625 2 -1 1 28.28 7.11 3.1557 0 1 2 28.59 69.83 3.1221 -1 0 2 29.19 7.99 3.0595 -1 1 2 29.48 4.89 3.0302 1 3 0 29.62 54.93 3.0161 2 -2 1 29.87 1.15 2.9911 -2 -1 1 30.19 44.49 2.9599 -1 -1 2 30.28 51.71 2.9513 1 -1 2 30.41 2.43 2.9397 1 0 2 30.50 10.77 2.9313 0 -2 2 31.05 100.00 2.8800 -1 4 0 31.80 3.20 2.8142 0 4 0 32.24 2.52 2.7768 1 -2 2 32.31 3.90 2.7710 -2 3 1 32.58 7.31 2.7482 1 1 2 32.69 99.39 2.7394 2 2 0 32.99 3.23 2.7152 2 -3 1 33.68 2.01 2.6613 1 -4 1 33.97 3.82 2.6387 0 -4 1 34.13 29.42 2.6269 -1 4 1 34.34 3.65 2.6116 -2 -2 1 34.94 19.52 2.5681 -2 1 2 35.13 2.07 2.5545 -2 4 0 35.17 3.94 2.5514 -2 0 2 36.15 13.00 2.4847 -3 1 0 36.48 37.45 2.4627 1 2 2 36.48 3.16 2.4627 2 2 1 36.72 21.35 2.4472 -3 2 0 37.22 1.03 2.4155 -2 -1 2 37.73 1.65 2.3842 -3 1 1 38.17 1.12 2.3579 2 0 2 38.33 2.07 2.3480 2 -2 2 38.67 1.26 2.3285 -1 -4 1 38.75 4.84 2.3239 2 3 0 39.60 3.54 2.2761 3 -1 1 40.27 19.35 2.2398 3 1 0 40.47 2.26 2.2289 1 4 1 40.83 1.40 2.2102 1 -5 1 40.85 1.35 2.2089 -2 -2 2 40.96 21.59 2.2036 0 -4 2 41.01 12.87 2.2009 0 -1 3 41.45 2.22 2.1785 -3 -1 1 41.48 1.51 2.1770 -1 5 1 41.56 23.00 2.1731 -1 0 3 41.56 19.40 2.1728 -2 5 0 41.80 2.96 2.1609 0 1 3 41.81 2.47 2.1605 -1 4 2 42.20 4.66 2.1414 2 3 1 42.83 4.31 2.1114 -3 4 0 43.02 3.47 2.1023 0 -2 3 43.69 14.90 2.0719 3 1 1 43.81 1.60 2.0665 -2 5 1 43.83 13.01 2.0653 2 -5 1 44.41 4.00 2.0397 -2 4 2 44.61 9.64 2.0311 -3 2 2 45.75 1.03 1.9830 -2 -3 2 46.18 4.22 1.9657 -2 1 3 46.33 2.37 1.9596 -1 -5 1 47.43 2.74 1.9166 1 -3 3 47.64 4.78 1.9090 0 -5 2 47.75 1.34 1.9046 -1 3 3 47.84 1.09 1.9014 3 2 1 47.89 1.20 1.8994 1 4 2 48.30 3.28 1.8844 -1 5 2 48.37 2.74 1.8817 3 0 2 48.44 2.84 1.8792 1 2 3 48.51 1.43 1.8765 1 -6 1 49.03 1.08 1.8580 3 -3 2 49.05 1.24 1.8573 -1 -3 3 49.59 1.93 1.8381 2 3 2 49.76 1.48 1.8324 2 -2 3 49.94 1.14 1.8262 3 3 0 50.02 1.09 1.8234 -4 1 1 50.09 2.63 1.8212 -2 5 2 50.13 2.36 1.8196 2 -5 2 50.26 2.59 1.8153 -4 3 0 50.37 6.32 1.8115 -2 3 3 50.39 2.50 1.8111 -3 4 2 50.56 4.96 1.8053 -3 -2 2 50.59 2.55 1.8044 4 0 0 50.69 3.49 1.8011 -2 -2 3 50.82 1.29 1.7966 -2 6 1 50.97 3.99 1.7916 3 1 2 51.42 1.92 1.7770 -4 3 1 51.66 2.23 1.7694 -2 -4 2 51.98 6.31 1.7593 2 1 3 53.02 2.45 1.7272 4 -3 1 53.48 23.43 1.7133 1 6 0 53.66 6.21 1.7081 4 0 1 53.77 1.03 1.7047 0 4 3 54.10 2.01 1.6951 -4 -1 1 54.39 8.11 1.6870 -2 4 3 54.80 3.23 1.6752 -2 -3 3 54.81 2.74 1.6750 -4 1 2 55.09 8.47 1.6671 -3 5 2 55.30 10.51 1.6611 -3 -3 2 55.32 12.45 1.6607 0 -1 4 55.88 14.13 1.6453 3 -6 1 56.00 1.59 1.6421 -4 0 2 56.16 4.01 1.6377 0 1 4 56.24 1.37 1.6357 3 4 0 56.24 1.19 1.6356 2 -6 2 56.27 10.57 1.6348 1 6 1 56.61 7.98 1.6258 1 -5 3 56.62 2.35 1.6256 -2 6 2 56.74 3.31 1.6224 -4 5 0 56.84 2.13 1.6198 0 -2 4 57.29 2.18 1.6081 0 7 0 57.52 9.31 1.6023 0 6 2 57.99 1.25 1.5905 -1 2 4 58.38 2.19 1.5808 0 -7 1 58.44 4.40 1.5792 1 -2 4 58.45 7.41 1.5790 -4 -1 2 58.50 1.78 1.5778 0 2 4 58.91 3.21 1.5677 -3 -2 3 59.01 7.93 1.5653 3 -3 3 59.23 2.89 1.5599 -2 1 4 59.87 1.76 1.5449 0 5 3 60.02 1.04 1.5414 -1 -5 3 60.21 7.14 1.5369 4 0 2 61.02 2.37 1.5185 -1 3 4 61.43 2.91 1.5093 3 -6 2 61.65 1.08 1.5045 -4 6 0 62.01 1.00 1.4966 1 2 4 62.06 4.52 1.4955 -4 -2 2 62.44 1.04 1.4873 3 -7 1 62.46 1.69 1.4869 2 5 2 62.67 1.41 1.4824 1 -6 3 62.79 1.53 1.4798 -5 1 0 62.95 1.74 1.4766 0 -7 2 62.95 2.43 1.4765 4 1 2 62.96 4.48 1.4762 -4 6 1 63.02 2.83 1.4750 -4 2 3 63.47 2.06 1.4656 0 -4 4 63.72 8.00 1.4605 -3 5 3 63.79 1.14 1.4591 -3 -5 1 64.03 1.08 1.4541 1 -4 4 64.56 1.51 1.4435 5 0 0 64.67 2.14 1.4414 3 2 3 64.89 2.09 1.4370 1 7 1 64.95 1.94 1.4357 2 -6 3 64.98 1.25 1.4351 5 -2 1 65.19 13.75 1.4310 2 1 4 65.32 2.60 1.4286 1 -8 1 65.51 1.54 1.4248 5 -3 1 65.53 2.16 1.4244 -5 4 1 65.56 5.67 1.4239 -3 0 4 65.59 4.25 1.4232 3 4 2 65.67 1.02 1.4218 0 7 2 65.81 1.66 1.4192 -1 -4 4 65.84 4.19 1.4184 -2 -6 2 66.00 2.29 1.4155 -4 -1 3 66.31 1.43 1.4095 -2 -3 4 66.69 6.85 1.4024 -2 8 1 66.78 3.21 1.4008 0 6 3 67.21 14.83 1.3929 5 -4 1 67.47 2.66 1.3882 5 1 0 67.61 1.82 1.3856 -3 -5 2 67.72 1.40 1.3836 -5 3 2 68.47 7.73 1.3702 1 -5 4 68.51 2.31 1.3697 4 4 0 68.86 1.07 1.3635 0 8 1 70.29 3.06 1.3392 -2 -7 1 70.48 2.08 1.3362 4 -4 3 70.89 1.66 1.3293 -2 -4 4 71.29 4.77 1.3229 2 -7 3 71.30 1.94 1.3228 3 -3 4 71.33 3.86 1.3223 3 0 4 71.88 1.46 1.3135 -2 8 2 72.04 4.47 1.3110 -1 7 3 72.38 1.43 1.3056 2 3 4 72.91 2.39 1.2974 5 -4 2 73.50 1.27 1.2884 4 -5 3 74.01 2.06 1.2809 -2 -7 2 74.05 3.84 1.2802 -5 2 3 74.40 2.21 1.2751 -1 -7 3 74.51 1.17 1.2735 1 -9 1 74.91 2.34 1.2676 -5 3 3 75.02 2.12 1.2661 -3 -6 2 75.35 1.45 1.2613 -3 7 3 75.38 3.25 1.2609 4 5 0 76.25 1.89 1.2486 2 -6 4 76.60 6.79 1.2439 1 5 4 76.90 1.43 1.2398 -2 6 4 77.32 3.57 1.2340 -6 3 1 77.67 1.31 1.2293 -4 4 4 78.66 2.01 1.2164 -6 4 1 79.44 1.36 1.2064 5 3 1 79.92 1.31 1.2004 -5 5 3 82.09 2.16 1.1740 4 -4 4 82.80 2.49 1.1658 -1 -8 3 86.45 1.04 1.1257 0 10 0 86.59 1.75 1.1241 2 -9 3 87.65 1.01 1.1133 -4 8 3 87.72 1.44 1.1126 0 -6 5 88.24 1.30 1.1073 -1 -1 6 88.86 2.31 1.1013 0 10 1 89.05 1.24 1.0994 3 8 0 89.76 2.13 1.0926 -1 -2 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.