Fersmanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070290 Sokolova E V, Hawthorne F C, Khomyakov A P The Canadian Mineralogist 40 (2002) 1421-1428 The crystal chemistry of fersmanite, Ca4(Na,Ca)4(Ti,Nb)4(Si2O7)2O8F3 CELL PARAMETERS: 10.1890 10.1910 20.4080 90.000 97.221 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ti 0.10817 0.56293 0.18725 0.595 1.176 Nb 0.10817 0.56293 0.18725 0.405 1.176 Ti 0.14013 0.81125 0.31258 0.600 1.145 Nb 0.14013 0.81125 0.31258 0.400 1.145 Ca 0.33102 1.06505 0.06387 0.985 1.516 Fe 0.33102 1.06505 0.06387 0.007 1.516 Mn 0.33102 1.06505 0.06387 0.008 1.516 Ca 0.07673 0.81020 0.06675 0.985 1.532 Fe 0.07673 0.81020 0.06675 0.008 1.532 Mn 0.07673 0.81020 0.06675 0.007 1.532 Na 0.38457 0.55893 0.30528 0.580 1.887 Ca 0.38457 0.55893 0.30528 0.400 1.887 Sr 0.38457 0.55893 0.30528 0.020 1.887 Na 0.35750 0.81652 0.19449 0.605 1.816 Ca 0.35750 0.81652 0.19449 0.375 1.816 Sr 0.35750 0.81652 0.19449 0.020 1.816 Si -0.06952 0.70163 -0.08346 1.000 1.113 Si 0.15357 0.92428 -0.08300 1.000 1.145 O -0.21050 0.75880 -0.11832 1.000 1.840 O -0.02130 0.56860 -0.11832 1.000 1.824 O -0.06220 0.68910 -0.00553 1.000 1.934 O 0.03660 0.81300 -0.10396 1.000 2.266 O 0.08780 1.05670 -0.11826 1.000 1.879 O 0.18490 0.93650 -0.00537 1.000 2.234 O 0.27730 0.86750 -0.11807 1.000 1.911 O 0.25860 0.93710 0.28388 1.000 1.500 O 0.19150 0.68720 0.24989 1.000 1.484 O 0.02640 0.68690 0.35313 1.000 1.311 O 0.00000 0.49630 0.25000 1.000 1.453 O 0.00000 0.87870 0.25000 1.000 1.611 F 0.22130 0.93850 0.13101 1.000 1.713 F 0.50000 0.68760 0.25000 1.000 2.100 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 18 MAX. ABS. INTENSITY / VOLUME**2: 10.54166901 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.74 100.00 10.1231 0 0 2 12.33 4.82 7.1767 1 1 0 12.71 21.84 6.9628 -1 1 1 13.45 9.78 6.5818 1 1 1 15.76 15.87 5.6227 1 1 2 17.21 10.56 5.1512 -1 1 3 17.52 10.35 5.0615 0 0 4 20.55 10.94 4.3219 -1 1 4 22.38 10.58 3.9727 1 1 4 24.81 6.98 3.5887 -2 2 1 24.81 7.15 3.5883 2 2 0 25.59 4.69 3.4814 -2 2 2 25.60 4.52 3.4803 2 2 1 26.22 2.91 3.3992 1 1 5 27.08 18.56 3.2925 -2 2 3 27.10 18.81 3.2909 2 2 2 27.70 3.82 3.2200 1 3 0 27.71 3.73 3.2197 -3 1 1 28.20 1.88 3.1643 -1 1 6 28.23 8.31 3.1607 -3 1 2 28.24 8.39 3.1605 1 3 1 28.76 6.08 3.1047 -1 3 2 28.77 6.17 3.1033 3 1 1 29.19 94.70 3.0590 -2 2 4 29.21 94.58 3.0572 2 2 3 30.27 3.45 2.9525 -1 3 3 30.29 3.39 2.9509 3 1 2 31.24 3.38 2.8629 -3 1 4 31.25 3.28 2.8620 1 3 3 31.81 73.52 2.8131 -2 2 5 31.83 74.45 2.8113 2 2 4 32.32 6.92 2.7697 -1 1 7 34.45 7.43 2.6033 1 1 7 34.83 12.55 2.5756 -2 2 6 34.86 12.08 2.5740 2 2 5 35.47 10.47 2.5308 0 0 8 35.51 20.50 2.5278 0 4 1 35.52 10.34 2.5276 -4 0 2 35.52 10.17 2.5270 4 0 0 36.58 2.56 2.4565 -1 1 8 38.18 1.83 2.3570 -2 2 7 38.21 1.82 2.3555 2 2 6 39.43 1.55 2.2854 -3 1 7 39.45 1.57 2.2843 1 3 6 39.47 1.35 2.2829 3 3 2 40.23 1.96 2.2415 -3 3 4 41.11 2.21 2.1959 -1 3 7 41.13 2.23 2.1945 3 1 6 41.14 3.16 2.1939 3 3 3 41.80 1.12 2.1610 -2 2 8 41.83 1.17 2.1597 2 2 7 41.88 1.24 2.1570 -4 0 6 41.89 2.50 2.1564 0 4 5 41.92 1.24 2.1552 4 0 4 42.12 1.91 2.1452 -3 3 5 42.84 2.45 2.1112 -3 1 8 42.86 2.43 2.1101 1 3 7 44.42 3.72 2.0393 -3 3 6 44.65 2.23 2.0296 -1 3 8 44.68 2.23 2.0284 3 1 7 44.76 5.63 2.0246 0 0 10 45.74 5.12 1.9836 3 3 5 46.50 1.56 1.9531 -3 1 9 46.52 1.57 1.9522 1 3 8 47.55 13.20 1.9124 -4 0 8 47.56 26.40 1.9118 0 4 7 47.59 13.16 1.9108 4 0 6 48.58 1.42 1.8742 3 3 6 50.08 4.03 1.8215 -3 3 8 50.42 1.05 1.8099 -5 1 6 50.43 1.08 1.8097 -1 5 5 50.68 64.93 1.8014 -4 4 1 51.53 1.11 1.7737 -4 4 3 51.54 1.05 1.7733 4 4 1 51.72 1.35 1.7676 3 3 7 52.41 1.26 1.7458 1 1 11 54.39 14.08 1.6869 -4 0 10 54.41 28.14 1.6863 0 4 9 54.44 14.04 1.6854 4 0 8 54.77 1.92 1.6761 -1 1 12 55.13 1.01 1.6658 3 3 8 56.60 1.38 1.6262 -1 3 11 56.63 1.34 1.6254 3 1 10 56.64 1.33 1.6251 1 5 7 56.67 1.34 1.6244 5 1 6 57.19 1.68 1.6107 1 1 12 57.22 1.00 1.6101 -2 6 1 57.22 1.01 1.6100 2 6 0 57.22 1.01 1.6098 -6 2 2 57.23 1.01 1.6097 -6 2 1 58.09 1.96 1.5878 -5 1 9 58.11 1.97 1.5875 -1 5 8 58.32 3.05 1.5822 -2 2 12 58.35 3.04 1.5814 2 2 11 58.39 1.55 1.5804 -2 6 3 58.39 1.53 1.5803 -6 2 4 58.40 1.51 1.5802 2 6 2 58.42 1.52 1.5798 6 2 1 58.74 1.30 1.5718 -3 1 12 58.77 1.29 1.5711 1 3 11 59.55 7.76 1.5523 -2 6 4 59.55 7.80 1.5523 -6 2 5 59.56 7.96 1.5521 2 6 3 59.58 7.89 1.5516 6 2 2 60.69 1.18 1.5261 -3 3 11 61.08 8.19 1.5172 -6 2 6 61.08 8.25 1.5171 -2 6 5 61.09 8.03 1.5168 2 6 4 61.12 8.11 1.5163 6 2 3 62.70 1.11 1.4818 -3 5 8 62.74 1.11 1.4809 5 3 6 62.90 6.14 1.4776 -2 2 13 62.93 6.19 1.4769 2 2 12 62.96 1.71 1.4764 -6 2 7 62.96 1.66 1.4762 -2 6 6 62.98 1.73 1.4759 2 6 5 63.00 1.67 1.4754 6 2 4 63.36 7.52 1.4680 -4 4 9 63.40 7.59 1.4671 4 4 7 67.65 5.01 1.3849 -2 2 14 67.69 4.93 1.3842 2 2 13 69.87 2.24 1.3462 -4 4 11 69.92 2.16 1.3454 4 4 9 74.48 6.38 1.2739 0 8 0 74.50 6.37 1.2736 -8 0 2 75.07 3.45 1.2654 0 0 16 80.84 1.16 1.1890 -6 2 13 80.86 1.17 1.1888 -2 6 12 80.88 1.16 1.1885 2 6 11 80.92 1.17 1.1880 6 2 10 81.92 1.85 1.1760 -6 6 5 81.95 1.81 1.1757 6 6 2 83.26 2.68 1.1605 -6 6 6 83.29 2.76 1.1601 6 6 3 84.85 1.96 1.1427 -6 2 14 84.87 1.99 1.1425 -2 6 13 84.90 1.95 1.1422 2 6 12 84.94 1.98 1.1417 6 2 11 85.28 1.44 1.1381 -8 0 10 85.30 2.90 1.1379 0 8 8 85.33 2.23 1.1376 -4 8 2 85.33 2.20 1.1375 4 8 0 85.34 2.25 1.1375 -8 4 3 85.35 2.18 1.1374 -8 4 1 85.35 1.47 1.1373 8 0 6 89.18 1.55 1.0982 -6 2 15 89.20 1.52 1.0979 -2 6 14 89.23 1.60 1.0976 2 6 13 89.27 1.58 1.0972 6 2 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.