Foitite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100088 MacDonald D J, Hawthorne F C, Grice J D American Mineralogist 78 (1993) 1299-1303 Foitite, _[Fe2(Al,Fe)]Al6Si6O18(BO3)3(OH)4, a new alkali-deficient tourmaline: Description and crystal structure _database_code_amcsd 0001622 CELL PARAMETERS: 15.9330 15.9330 7.1330 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.00000 0.84080 0.250 2.108 Al 0.06223 0.93777 0.44850 0.333 0.669 Fe 0.06223 0.93777 0.44850 0.497 0.669 Mn 0.06223 0.93777 0.44850 0.080 0.669 Mg 0.06223 0.93777 0.44850 0.017 0.669 Li 0.06223 0.93777 0.44850 0.073 0.669 Al 0.26151 0.29827 0.46230 0.982 0.488 Fe 0.26151 0.29827 0.46230 0.018 0.488 Si 0.18988 0.19193 0.07300 1.000 0.400 B 0.88981 0.11019 0.61770 1.000 0.676 O 0.00000 0.00000 0.29310 1.000 2.471 O 0.93776 0.06224 0.58530 1.000 1.557 O 0.13427 0.86573 0.56490 1.000 0.876 O 0.90631 0.09369 0.00580 1.000 0.729 O 0.09452 0.90548 -0.01790 1.000 0.734 O 0.18786 0.19831 0.29770 1.000 0.612 O 0.28601 0.28512 -0.00660 1.000 0.577 O 0.27138 0.21049 0.63190 1.000 0.708 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 9.356875326 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.11 1.76 7.9665 1 1 0 13.98 65.02 6.3364 1 0 1 17.89 17.26 4.9591 0 2 1 19.30 10.05 4.5995 3 0 0 21.10 56.42 4.2100 2 1 1 22.32 74.45 3.9832 2 2 0 25.80 57.84 3.4530 0 1 2 26.43 5.06 3.3723 1 3 1 28.17 1.70 3.1682 2 0 2 28.75 1.98 3.1055 4 0 1 29.67 6.20 3.0111 4 1 0 30.36 49.39 2.9439 1 2 2 30.90 4.82 2.8934 3 2 1 34.37 3.10 2.6091 3 1 2 34.86 100.00 2.5738 0 5 1 36.23 1.92 2.4795 0 4 2 36.69 2.73 2.4491 2 4 1 37.84 6.48 2.3777 0 0 3 38.01 13.60 2.3675 2 3 2 38.45 13.23 2.3410 5 1 1 39.17 2.42 2.2997 6 0 0 40.84 2.16 2.2095 5 2 0 41.37 15.00 2.1826 5 0 2 41.79 8.40 2.1618 4 3 1 42.81 4.61 2.1121 0 3 3 42.81 4.33 2.1121 3 0 3 42.97 3.76 2.1050 4 2 2 44.37 9.15 2.0416 2 2 3 44.52 36.00 2.0352 1 5 2 44.91 7.16 2.0182 1 6 1 45.55 2.77 1.9916 4 4 0 47.50 24.02 1.9141 3 4 2 47.88 3.38 1.9000 3 5 1 48.80 9.36 1.8660 1 4 3 49.31 7.13 1.8481 6 2 1 49.90 2.00 1.8276 7 1 0 50.35 1.45 1.8123 6 1 2 51.60 4.12 1.7714 3 3 3 51.69 1.49 1.7685 1 0 4 53.04 2.16 1.7265 0 2 4 53.08 1.84 1.7252 5 3 2 54.41 2.46 1.6861 2 6 2 55.60 16.89 1.6530 0 6 3 55.60 3.79 1.6530 6 0 3 56.06 12.01 1.6405 2 7 1 57.87 15.63 1.5933 5 5 0 58.24 3.94 1.5841 4 0 4 58.28 2.03 1.5831 4 5 2 59.50 1.12 1.5537 3 2 4 59.86 4.31 1.5452 4 6 1 60.38 3.64 1.5332 9 0 0 60.77 3.72 1.5241 7 2 2 61.09 2.23 1.5169 7 3 1 61.60 3.65 1.5055 8 2 0 61.96 13.41 1.4978 0 5 4 63.17 2.46 1.4720 2 4 4 63.20 1.18 1.4712 1 8 2 64.28 2.78 1.4490 1 7 3 64.36 14.90 1.4475 5 1 4 64.40 5.70 1.4467 6 4 2 65.20 3.70 1.4308 7 4 0 65.81 3.49 1.4190 0 1 5 65.89 7.34 1.4176 6 5 1 65.89 1.37 1.4176 1 9 1 66.64 1.33 1.4033 3 6 3 66.64 3.14 1.4033 6 3 3 66.72 10.47 1.4019 4 3 4 68.22 1.47 1.3747 3 8 1 69.37 9.97 1.3547 10 0 1 70.22 4.01 1.3404 5 6 2 70.99 3.27 1.3277 6 6 0 71.24 4.73 1.3236 5 5 3 71.32 2.70 1.3224 3 5 4 71.57 1.96 1.3183 0 4 5 72.12 8.47 1.3097 10 1 0 72.48 1.97 1.3040 8 3 2 72.70 2.38 1.3006 2 3 5 72.77 1.28 1.2995 5 7 1 73.50 1.04 1.2885 9 0 3 73.61 1.83 1.2869 0 10 2 73.89 1.42 1.2826 8 4 1 74.36 3.75 1.2757 9 3 0 74.61 1.96 1.2720 2 8 3 74.94 9.91 1.2673 5 0 5 75.79 2.54 1.2551 5 4 4 77.22 3.55 1.2354 0 11 1 77.93 1.17 1.2260 7 4 3 78.03 1.12 1.2246 4 8 2 78.32 1.25 1.2208 2 10 1 79.34 2.17 1.2076 3 4 5 80.85 1.84 1.1888 0 0 6 81.52 1.01 1.1808 6 1 5 81.59 2.98 1.1800 11 1 1 84.10 1.21 1.1510 3 0 6 84.45 6.18 1.1472 10 1 3 85.63 1.31 1.1343 1 11 2 86.60 1.66 1.1241 9 3 3 86.67 1.09 1.1234 1 9 4 88.40 1.44 1.1058 1 4 6 89.89 1.73 1.0913 10 0 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.