Holmquistite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130004 Camara F, Oberti R American Mineralogist 90 (2005) 1167-1176 The crystal-chemistry of holmquistites: Ferroholmquistite from Greenbushes (Western Australia) and hints for compositional constraints in B-Li amphiboles Sample: HS 119915 Siberia _database_code_amcsd 0003813 CELL PARAMETERS: 18.2880 17.6840 5.2780 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Mg 0.12520 0.15890 0.39470 0.630 0.553 Fe 0.12520 0.15890 0.39470 0.360 0.553 Mn 0.12520 0.15890 0.39470 0.010 0.553 Al 0.12540 0.06870 -0.10390 0.980 0.395 Fe 0.12540 0.06870 -0.10390 0.015 0.395 Zn 0.12540 0.06870 -0.10390 0.005 0.395 Mg 0.12530 0.25000 -0.10550 0.540 0.474 Fe 0.12530 0.25000 -0.10550 0.460 0.474 Li 0.12270 -0.00860 0.39540 0.990 1.579 Fe 0.12270 -0.00860 0.39540 0.010 1.579 Na 0.37500 0.25000 0.50000 0.030 1.500 Si 0.26950 0.16200 0.06730 0.998 0.316 Al 0.26950 0.16200 0.06730 0.002 0.316 Si -0.01880 0.16240 0.72320 0.998 0.395 Al -0.01880 0.16240 0.72320 0.002 0.395 Si 0.27360 0.07590 0.57330 1.000 0.316 Si -0.02420 0.07700 0.21450 1.000 0.395 O 0.18040 0.15630 0.04940 1.000 0.474 O 0.07010 0.15560 0.73960 1.000 0.553 O 0.18440 0.07530 0.59310 1.000 0.474 O 0.06520 0.07460 0.19680 1.000 0.474 OH 0.18240 0.25000 0.55420 0.985 0.632 F 0.18240 0.25000 0.55420 0.015 0.632 OH 0.06850 0.25000 0.23550 0.985 0.632 F 0.06850 0.25000 0.23550 0.015 0.632 O 0.31270 -0.00450 0.56160 1.000 0.553 O -0.06490 -0.00120 0.26730 1.000 0.632 O 0.30560 0.11470 -0.16460 1.000 0.632 O -0.05460 0.11360 0.94940 1.000 0.632 O 0.29670 0.12960 0.33590 1.000 0.632 O -0.04640 0.13340 0.44910 1.000 0.632 O 0.29330 0.25000 0.04250 1.000 0.711 O -0.04260 0.25000 0.75650 1.000 0.790 H 0.23120 0.25000 0.55630 0.985 1.000 H 0.00730 0.25000 0.23070 0.985 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 16 +/- 16 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 10.10725182 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.89 100.00 8.1224 2 1 0 17.49 1.18 5.0710 1 0 1 17.54 2.05 5.0575 0 1 1 17.90 1.13 4.9544 2 3 0 18.20 6.94 4.8746 1 1 1 19.41 3.40 4.5720 4 0 0 20.06 7.78 4.4257 2 1 1 20.08 35.30 4.4210 0 4 0 20.19 9.44 4.3989 1 2 1 21.89 3.41 4.0606 2 2 1 22.61 1.14 3.9321 0 3 1 22.85 1.44 3.8924 3 1 1 23.14 10.94 3.8443 1 3 1 24.48 4.56 3.6370 3 2 1 24.65 26.66 3.6123 2 3 1 26.75 2.64 3.3324 1 4 1 26.98 5.24 3.3043 3 3 1 27.03 3.71 3.2986 2 5 0 27.72 14.36 3.2187 4 2 1 28.08 9.56 3.1782 4 4 0 28.08 2.51 3.1779 2 4 1 29.74 62.74 3.0037 6 1 0 29.97 1.82 2.9812 4 3 1 30.17 1.20 2.9621 3 4 1 30.82 1.38 2.9009 1 5 1 31.43 5.41 2.8463 5 2 1 32.00 39.31 2.7973 2 5 1 33.09 11.51 2.7075 6 3 0 33.46 2.68 2.6781 5 3 1 33.87 28.19 2.6467 3 5 1 34.35 1.15 2.6106 6 1 1 34.72 2.67 2.5839 1 1 2 35.22 13.73 2.5482 1 6 1 35.40 30.08 2.5355 2 0 2 35.85 1.42 2.5049 1 2 2 36.13 1.06 2.4860 5 4 1 36.27 2.41 2.4771 2 6 1 36.35 12.69 2.4717 4 5 1 36.91 2.16 2.4351 2 7 0 37.12 10.10 2.4218 3 0 2 37.48 2.64 2.3994 3 1 2 39.01 1.42 2.3089 6 5 0 39.33 12.29 2.2906 5 5 1 39.42 1.40 2.2856 4 0 2 39.77 2.63 2.2667 4 1 2 39.77 2.10 2.2663 6 4 1 39.83 2.04 2.2634 7 2 1 40.21 3.79 2.2425 4 6 1 40.77 1.40 2.2132 8 2 0 40.81 6.00 2.2111 2 7 1 42.23 10.96 2.1401 5 0 2 42.35 2.98 2.1345 3 7 1 42.42 1.41 2.1310 4 3 2 42.55 8.85 2.1246 5 1 2 42.98 8.96 2.1046 5 6 1 43.75 1.50 2.0692 7 4 1 44.38 3.88 2.0410 8 2 1 44.42 2.32 2.0394 4 7 1 45.07 1.69 2.0116 5 3 2 46.17 6.29 1.9663 6 6 1 46.52 5.44 1.9524 7 5 1 46.98 2.67 1.9341 5 7 1 47.18 1.33 1.9263 5 4 2 47.36 1.36 1.9196 4 5 2 49.07 2.29 1.8566 7 0 2 49.14 1.16 1.8542 9 2 1 49.77 2.17 1.8322 1 9 1 50.15 2.34 1.8191 10 1 0 50.17 3.17 1.8185 6 4 2 50.56 6.47 1.8052 2 9 1 50.59 3.07 1.8042 8 5 1 51.69 3.91 1.7684 0 10 0 51.87 1.26 1.7628 3 9 1 52.33 1.06 1.7482 3 7 2 52.38 1.83 1.7467 10 3 0 53.27 3.74 1.7197 8 1 2 53.63 6.01 1.7090 8 6 1 54.42 2.01 1.6858 0 3 3 55.12 1.75 1.6662 2 8 2 55.90 1.09 1.6447 5 9 1 56.35 2.13 1.6327 3 8 2 57.22 2.62 1.6100 9 0 2 57.25 1.10 1.6091 2 4 3 57.48 3.64 1.6034 9 1 2 57.82 8.25 1.5947 9 6 1 58.04 3.68 1.5891 8 8 0 58.27 5.66 1.5834 2 11 0 58.34 1.27 1.5817 4 3 3 58.60 15.40 1.5752 0 5 3 58.64 1.18 1.5743 4 10 1 58.84 1.56 1.5694 1 5 3 60.78 2.43 1.5240 12 0 0 61.60 3.16 1.5055 1 6 3 61.78 3.31 1.5016 6 2 3 62.28 6.64 1.4907 10 6 1 62.29 7.33 1.4905 2 6 3 63.08 7.49 1.4737 0 12 0 64.21 1.31 1.4505 2 10 2 64.39 1.00 1.4470 11 5 1 64.55 3.51 1.4437 0 7 3 65.34 1.82 1.4282 3 10 2 65.60 2.05 1.4231 10 4 2 65.66 3.45 1.4220 6 11 0 66.47 3.36 1.4067 11 0 2 66.70 5.48 1.4022 11 1 2 66.89 1.26 1.3987 8 10 0 67.02 10.31 1.3964 11 6 1 68.59 1.39 1.3683 11 3 2 69.44 4.72 1.3535 6 6 3 69.48 2.03 1.3528 12 5 1 70.28 4.12 1.3394 3 11 2 71.71 4.17 1.3161 12 1 2 71.71 1.61 1.3161 1 0 4 71.94 2.08 1.3124 1 1 4 72.02 6.55 1.3113 12 6 1 72.05 2.48 1.3107 0 9 3 72.36 1.65 1.3060 2 0 4 72.57 2.25 1.3027 14 1 0 72.93 2.14 1.2971 8 5 3 73.42 1.74 1.2896 3 0 4 73.54 1.83 1.2879 12 3 2 73.77 1.28 1.2845 1 3 4 74.47 7.54 1.2741 2 12 2 74.83 1.86 1.2688 13 5 1 74.90 1.76 1.2678 4 0 4 75.52 3.98 1.2589 3 12 2 76.79 1.18 1.2412 5 0 4 81.77 1.06 1.1778 7 0 4 81.84 2.75 1.1770 8 11 2 82.89 1.58 1.1647 10 6 3 85.32 3.39 1.1376 9 11 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.