Ferroaxinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050026 Swinnea J S, Steinfink H, Rendon-DiazMiron L E, Enciso de la Vega S American Mineralogist 66 (1981) 428-431 The crystal structure of a Mexican axinite CELL PARAMETERS: 7.1514 9.1933 8.9558 91.830 98.164 77.295 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.74651 0.34816 0.39493 1.000 0.519 Ca 0.18294 0.10044 0.08371 1.000 0.630 Fe 0.76770 0.59145 0.11264 0.550 0.597 Mn 0.76770 0.59145 0.11264 0.130 0.597 Mg 0.76770 0.59145 0.11264 0.185 0.597 Ti 0.76770 0.59145 0.11264 0.005 0.597 K 0.76770 0.59145 0.11264 0.022 0.597 Na 0.76770 0.59145 0.11264 0.065 0.597 Al 0.05263 0.80053 0.25405 1.000 0.292 Al 0.35181 0.93599 0.42106 0.893 0.275 Fe 0.35181 0.93599 0.42106 0.107 0.275 B 0.46150 0.63440 0.28700 1.000 0.408 H 0.98950 0.96040 0.62990 1.000 2.370 Si 0.21049 0.44986 0.23373 1.000 0.354 Si 0.21891 0.27461 0.52317 1.000 0.313 Si 0.69874 0.25668 0.01148 1.000 0.417 Si 0.64154 0.01907 0.23042 1.000 0.328 O 0.05330 0.60310 0.19000 1.000 0.546 O 0.23170 0.33880 0.09490 1.000 0.714 O 0.41880 0.48690 0.31190 1.000 0.533 O 0.13560 0.37160 0.36920 1.000 0.740 O 0.02130 0.24250 0.56390 1.000 0.525 O 0.32650 0.38030 0.64480 1.000 0.541 O 0.38100 0.12750 0.49580 1.000 0.444 O 0.53470 0.34370 0.87690 1.000 0.543 O 0.87620 0.15540 0.93370 1.000 0.513 O 0.76830 0.36800 0.13860 1.000 0.681 O 0.60380 0.13480 0.08740 1.000 0.708 O 0.43600 0.98130 0.24420 1.000 0.507 O 0.72110 0.09950 0.38470 1.000 0.483 O 0.79370 0.87400 0.17750 1.000 0.543 O 0.32510 0.74610 0.35460 1.000 0.423 O 0.09680 0.99550 0.32230 1.000 0.492 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 7.458768026 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.04 19.78 6.3070 0 -1 1 14.05 5.26 6.3024 0 1 1 14.38 1.48 6.1599 1 1 0 15.13 1.38 5.8568 -1 0 1 17.33 2.19 5.1169 1 0 1 17.83 2.99 4.9746 -1 1 0 18.53 2.22 4.7881 1 1 1 19.58 5.55 4.5346 -1 1 1 22.37 2.52 3.9748 0 -1 2 22.38 1.13 3.9725 0 1 2 24.20 9.73 3.6783 1 2 1 25.55 2.09 3.4857 -1 1 2 25.79 57.42 3.4546 2 0 0 25.94 15.69 3.4353 -1 2 0 26.11 4.27 3.4132 -2 -1 1 26.36 2.19 3.3811 -2 0 1 27.19 14.03 3.2795 -1 2 1 28.32 64.71 3.1512 0 2 2 29.01 10.82 3.0779 2 0 1 29.67 21.35 3.0113 -2 1 0 29.87 18.20 2.9912 1 3 0 29.89 9.17 2.9894 0 3 0 30.17 14.51 2.9620 -2 1 1 30.53 1.39 2.9284 -2 0 2 30.53 3.69 2.9280 1 2 2 30.97 34.99 2.8878 -1 -3 1 31.23 5.45 2.8641 -1 0 3 31.59 8.12 2.8321 0 3 1 31.88 1.96 2.8072 0 -1 3 31.89 1.57 2.8060 0 1 3 31.92 8.53 2.8036 2 2 1 31.93 91.47 2.8032 -1 -1 3 32.16 15.86 2.7835 1 3 1 32.53 5.74 2.7521 2 -1 1 33.30 1.26 2.6903 -2 -2 2 33.71 5.84 2.6591 -1 1 3 33.92 4.97 2.6432 -2 1 2 34.09 5.50 2.6297 1 -2 2 34.63 1.09 2.5904 1 0 3 34.89 10.08 2.5718 2 1 2 35.07 14.67 2.5584 2 0 2 35.16 8.84 2.5521 2 3 0 35.63 2.98 2.5200 -1 -2 3 36.23 2.53 2.4793 0 -3 2 36.26 1.24 2.4776 0 3 2 36.43 2.05 2.4666 0 2 3 36.89 14.74 2.4366 1 -1 3 37.01 1.26 2.4288 -2 -1 3 37.19 16.92 2.4174 1 -3 1 37.27 3.25 2.4125 1 3 2 37.57 2.68 2.3941 2 2 2 38.08 1.14 2.3634 -3 -1 1 38.17 7.89 2.3578 3 1 0 38.86 1.02 2.3172 -2 -3 2 39.46 1.97 2.2835 1 4 0 39.76 2.07 2.2673 -2 2 2 39.90 3.06 2.2594 -1 3 2 40.22 3.79 2.2421 0 4 0 40.71 2.22 2.2163 0 0 4 40.72 1.17 2.2161 -3 -1 2 40.98 3.08 2.2022 3 1 1 41.01 2.36 2.2008 -1 0 4 41.28 20.39 2.1869 1 4 1 41.55 6.28 2.1732 0 4 1 41.87 22.75 2.1575 3 0 1 41.99 5.90 2.1519 0 -1 4 42.52 4.29 2.1261 -3 1 1 42.64 2.33 2.1203 3 2 1 44.02 9.85 2.0572 -3 -3 1 44.10 2.61 2.0533 3 3 0 44.53 3.44 2.0345 -2 3 1 44.57 5.17 2.0328 -1 -2 4 44.63 2.19 2.0302 1 0 4 44.95 2.32 2.0168 -3 1 2 45.07 2.04 2.0114 2 2 3 45.15 3.22 2.0081 -1 4 0 45.16 3.35 2.0076 1 1 4 45.18 5.33 2.0068 3 -1 1 45.30 5.29 2.0019 -2 -1 4 45.34 4.21 2.0001 0 4 2 45.46 10.85 1.9951 -2 0 4 45.65 1.44 1.9874 0 -2 4 45.68 3.04 1.9863 0 2 4 45.69 11.55 1.9855 -3 -1 3 46.10 1.08 1.9690 3 1 2 46.37 1.58 1.9579 -3 -3 2 46.52 4.94 1.9523 -3 0 3 46.63 2.86 1.9480 3 3 1 47.30 6.39 1.9217 -2 3 2 48.32 1.98 1.8836 1 -3 3 49.96 2.26 1.8256 3 -1 2 50.64 4.08 1.8025 1 -4 2 51.12 2.85 1.7868 0 -4 3 51.16 9.28 1.7855 -2 -4 3 51.34 1.86 1.7797 0 3 4 51.77 1.30 1.7657 -2 -3 4 52.18 2.02 1.7530 -2 3 3 52.40 1.33 1.7462 -2 -5 1 52.53 1.54 1.7421 3 4 1 52.93 2.19 1.7298 -4 -1 2 53.09 4.43 1.7251 -1 1 5 53.28 1.23 1.7192 -1 -5 2 53.34 6.63 1.7176 -2 4 0 53.88 4.05 1.7017 2 2 4 53.95 1.63 1.6995 2 5 1 54.27 3.52 1.6904 2 -1 4 54.83 1.16 1.6742 1 5 2 54.85 2.56 1.6737 -2 -5 2 55.07 3.16 1.6677 4 2 1 55.26 8.52 1.6623 0 5 2 55.33 1.44 1.6603 4 3 0 55.70 3.26 1.6503 1 1 5 55.80 6.35 1.6476 2 4 3 56.37 1.17 1.6322 1 -3 4 56.40 13.68 1.6314 -4 1 0 56.48 3.18 1.6292 -3 -4 3 56.52 1.86 1.6282 3 -1 3 56.83 8.65 1.6200 1 -1 5 57.47 2.43 1.6036 -4 -2 3 57.55 2.86 1.6015 3 -3 1 57.85 8.61 1.5939 -2 -4 4 57.88 1.68 1.5932 3 5 0 58.16 1.49 1.5861 1 2 5 58.46 1.13 1.5787 2 -2 4 58.54 10.80 1.5767 0 -4 4 58.59 3.40 1.5756 0 4 4 58.89 2.29 1.5683 4 1 2 59.08 1.96 1.5637 -1 5 2 59.98 1.22 1.5424 3 5 1 60.34 1.92 1.5339 1 5 3 60.35 3.18 1.5338 0 -5 3 60.39 2.85 1.5328 0 5 3 60.71 1.77 1.5255 0 -3 5 61.16 4.52 1.5153 3 -2 3 61.22 1.17 1.5140 -4 -4 2 61.33 1.95 1.5115 -3 3 3 61.60 2.12 1.5056 -4 2 0 62.06 1.52 1.4956 2 6 0 62.26 3.69 1.4912 -1 3 5 62.28 3.44 1.4908 4 3 2 62.33 1.30 1.4896 -2 -6 1 62.90 1.86 1.4775 0 0 6 62.94 3.02 1.4767 3 4 3 63.07 1.04 1.4741 0 -6 1 63.42 2.54 1.4666 -2 5 0 63.54 1.68 1.4642 -4 0 4 63.67 1.27 1.4615 -1 5 3 63.73 1.66 1.4603 2 6 1 63.86 2.33 1.4577 0 1 6 63.95 2.62 1.4559 -3 4 0 63.95 1.46 1.4557 4 -2 1 63.97 2.27 1.4553 3 5 2 64.00 4.10 1.4549 -3 1 5 64.70 2.91 1.4408 -4 -4 3 65.14 1.58 1.4320 -2 0 6 65.56 2.64 1.4238 -5 -2 1 65.60 4.08 1.4231 -4 -3 4 65.92 3.25 1.4170 3 -4 1 65.94 1.53 1.4167 0 -6 2 66.47 1.32 1.4065 4 5 0 66.56 1.37 1.4049 -2 4 4 66.63 1.97 1.4036 0 -2 6 66.73 5.93 1.4018 4 4 2 66.74 3.98 1.4016 -2 -2 6 66.86 2.07 1.3993 -1 6 0 67.25 1.07 1.3922 -1 2 6 67.95 1.16 1.3795 1 -1 6 68.41 1.18 1.3714 4 3 3 68.49 1.23 1.3699 1 4 5 68.71 1.95 1.3662 -5 -3 2 68.91 1.37 1.3627 5 2 1 69.23 1.11 1.3571 -3 -5 4 69.30 5.71 1.3560 -1 4 5 69.47 2.50 1.3530 -4 3 2 69.93 2.11 1.3453 -2 5 3 69.94 1.41 1.3450 -1 6 2 70.25 1.66 1.3399 -2 -3 6 70.89 1.05 1.3293 3 1 5 71.17 1.13 1.3249 1 -2 6 71.22 10.15 1.3240 -5 0 3 71.51 2.17 1.3194 3 0 5 71.79 1.22 1.3149 2 -4 4 72.06 2.34 1.3106 3 2 5 72.67 1.29 1.3012 4 4 3 73.14 1.23 1.2939 1 3 6 73.62 3.02 1.2867 -3 5 1 73.78 1.72 1.2843 2 -5 3 74.15 1.09 1.2788 -1 -6 4 76.05 1.88 1.2515 1 -6 3 76.78 2.04 1.2414 -5 -5 1 77.48 2.46 1.2320 5 5 0 77.99 1.91 1.2252 2 3 6 78.18 1.36 1.2226 -4 -1 6 79.06 1.06 1.2112 1 1 7 79.06 1.04 1.2112 -2 -7 3 80.63 1.44 1.1916 2 -5 4 80.70 1.01 1.1907 -5 -5 3 83.30 1.44 1.1600 -2 4 6 83.76 1.60 1.1548 2 -3 6 84.86 1.12 1.1426 -1 -7 4 85.69 1.50 1.1337 -4 4 4 87.78 1.61 1.1120 -6 1 0 88.08 1.03 1.1090 2 -7 1 88.10 1.25 1.1088 0 7 4 88.95 1.22 1.1004 -2 0 8 88.95 1.45 1.1003 5 -2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.