Pargasite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130006 Raudsepp M, Turnock A C, Hawthorne F C, Sherriff B L, Hartman J S American Mineralogist 72 (1987) 580-593 Characterization of synthetic pargasitic amphiboles (NaCa2Mg4M3+Si6Al2O22(OH,F)2; M3+ = Al,Cr,Ga,Sc,In) by infrared spectroscopy, Rietveld structure refinement, and 27Al, 29Si, and 19F MAS NMR spectroscopy Sample: FGaPA-A3 _database_code_amcsd 0001084 CELL PARAMETERS: 9.8610 17.9950 5.2840 90.000 104.510 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) O 0.11800 0.08960 0.22100 1.000 0.800 O 0.10600 0.17030 0.73000 1.000 0.800 F 0.10100 0.00000 0.70900 1.000 0.800 O 0.35900 0.24870 0.79000 1.000 0.800 O 0.35000 0.13770 0.11600 1.000 1.100 O 0.34600 0.10930 0.61500 1.000 1.100 O 0.34400 0.00000 0.27800 1.000 1.200 Si 0.28440 0.08420 0.30700 0.750 0.400 Al 0.28440 0.08420 0.30700 0.250 0.400 Si 0.28930 0.17070 0.80900 0.750 0.400 Al 0.28930 0.17070 0.80900 0.250 0.400 Mg 0.00000 0.08750 0.50000 1.000 0.600 Mg 0.00000 0.17490 0.00000 0.900 0.600 Ga 0.00000 0.17490 0.00000 0.100 0.600 Mg 0.00000 0.00000 0.00000 0.962 0.600 Ga 0.00000 0.00000 0.00000 0.038 0.600 Ca 0.00000 0.27860 0.50000 1.000 0.900 Na 0.01700 0.50000 0.06800 0.500 2.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 16 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 4.835427618 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.83 23.74 8.9975 0 2 0 10.49 44.36 8.4332 1 1 0 17.34 1.24 5.1155 0 0 1 17.46 2.13 5.0790 1 3 0 18.18 24.80 4.8787 -1 1 1 19.73 21.48 4.4988 0 4 0 19.97 1.06 4.4470 0 2 1 21.07 3.58 4.2166 2 2 0 22.23 7.21 3.9988 1 1 1 22.97 10.61 3.8714 -1 3 1 26.32 77.24 3.3856 1 3 1 27.24 55.54 3.2738 2 4 0 28.48 77.72 3.1335 3 1 0 29.53 6.64 3.0251 -3 1 1 30.31 61.49 2.9491 2 2 1 30.46 9.34 2.9345 -1 5 1 31.83 18.57 2.8111 3 3 0 32.78 43.36 2.7320 -3 3 1 33.12 100.00 2.7052 1 5 1 34.67 67.67 2.5873 0 6 1 35.08 11.63 2.5577 0 0 2 35.34 1.95 2.5395 2 6 0 35.42 76.00 2.5342 -2 0 2 36.52 1.41 2.4603 0 2 2 36.85 2.52 2.4393 -2 2 2 37.16 1.09 2.4194 3 1 1 37.37 2.85 2.4061 -4 0 1 37.38 5.57 2.4059 -2 6 1 37.73 9.66 2.3839 3 5 0 38.55 39.72 2.3351 -3 5 1 38.74 25.35 2.3244 -4 2 1 39.30 24.91 2.2927 -1 7 1 39.61 17.14 2.2755 -3 1 2 39.86 3.51 2.2614 3 3 1 40.57 2.36 2.2235 0 4 2 40.87 9.14 2.2080 -2 4 2 41.46 2.04 2.1782 1 7 1 41.77 44.03 2.1627 2 6 1 42.18 4.21 2.1426 -3 3 2 42.45 5.57 2.1295 -1 5 2 44.16 22.77 2.0507 2 0 2 44.53 1.30 2.0348 2 8 0 44.86 19.49 2.0205 3 5 1 44.99 17.08 2.0148 -4 0 2 45.35 5.17 1.9997 3 7 0 46.06 2.32 1.9706 -3 7 1 46.40 8.09 1.9570 1 9 0 46.97 1.23 1.9346 4 2 1 46.97 5.50 1.9344 -3 5 2 47.91 11.87 1.8986 5 1 0 48.51 2.85 1.8768 -4 6 1 48.81 3.27 1.8660 2 4 2 48.97 10.21 1.8600 -1 9 1 49.47 5.01 1.8423 -1 7 2 49.57 4.96 1.8388 -4 4 2 50.14 4.11 1.8194 5 3 0 50.73 4.31 1.7995 0 10 0 50.80 1.21 1.7972 1 9 1 51.39 2.52 1.7782 3 1 2 52.37 5.29 1.7470 -5 1 2 53.51 1.60 1.7125 3 3 2 54.02 3.35 1.6975 0 10 1 54.18 2.21 1.6930 3 9 0 54.43 9.43 1.6857 -1 3 3 54.50 1.35 1.6838 2 10 0 54.55 5.40 1.6823 -2 8 2 54.56 1.49 1.6821 -3 1 3 54.79 10.06 1.6753 0 2 3 54.80 2.33 1.6752 -3 9 1 55.60 33.38 1.6530 4 6 1 56.19 8.11 1.6369 4 8 0 57.13 11.65 1.6124 1 11 0 57.96 6.05 1.5911 6 0 0 58.47 27.59 1.5785 -1 5 3 59.20 9.90 1.5608 4 0 2 59.27 1.01 1.5590 2 10 1 59.36 2.87 1.5569 -5 7 1 60.17 1.01 1.5378 4 2 2 60.32 15.09 1.5344 -6 0 2 61.08 7.17 1.5171 1 9 2 61.31 31.11 1.5120 -2 6 3 61.52 1.76 1.5072 -3 9 2 61.59 5.96 1.5058 5 5 1 61.82 5.16 1.5008 -4 8 2 61.87 16.93 1.4996 0 12 0 63.04 2.80 1.4745 4 4 2 63.18 2.55 1.4716 2 2 3 63.27 1.80 1.4698 1 5 3 63.39 1.96 1.4672 -2 10 2 63.99 6.93 1.4549 3 11 0 64.13 2.98 1.4522 -6 4 2 64.22 4.25 1.4503 -1 7 3 64.56 3.09 1.4436 -3 11 1 64.68 1.20 1.4411 -4 10 1 64.78 42.87 1.4391 -6 6 1 64.90 1.12 1.4368 4 10 0 65.48 3.00 1.4255 -5 3 3 66.19 1.10 1.4119 -3 7 3 66.60 1.78 1.4042 6 2 1 66.63 1.22 1.4037 -4 6 3 68.49 15.08 1.3699 5 1 2 69.07 2.38 1.3599 7 1 0 69.13 6.25 1.3589 -5 5 3 70.29 3.79 1.3392 5 3 2 70.32 7.25 1.3387 1 11 2 70.51 7.93 1.3356 2 6 3 70.53 1.06 1.3353 -1 13 1 70.73 5.40 1.3319 -3 11 2 71.49 1.68 1.3196 -1 9 3 71.53 3.60 1.3191 -5 9 2 71.99 8.72 1.3116 -7 5 1 72.22 7.42 1.3081 -1 1 4 72.63 1.98 1.3017 -3 1 4 72.81 1.09 1.2990 6 8 0 73.16 5.38 1.2936 0 12 2 73.36 14.63 1.2906 -2 12 2 73.37 1.47 1.2905 -3 9 3 73.76 2.60 1.2846 6 6 1 73.83 1.30 1.2835 5 5 2 73.98 2.43 1.2813 -1 3 4 74.14 3.12 1.2789 0 0 4 74.39 2.11 1.2753 -3 3 4 74.92 1.42 1.2676 -6 8 2 74.95 5.37 1.2671 -4 0 4 77.05 1.41 1.2377 0 10 3 77.20 1.35 1.2356 4 2 3 78.03 3.36 1.2246 -2 14 1 78.98 1.38 1.2123 -6 10 1 80.21 8.82 1.1967 -5 11 2 80.49 2.45 1.1933 8 0 0 82.64 1.16 1.1676 -6 10 2 82.91 5.92 1.1645 2 0 4 83.11 2.01 1.1622 -8 4 2 84.03 1.26 1.1518 4 6 3 84.06 2.25 1.1514 1 15 1 84.33 2.50 1.1484 2 10 3 85.82 1.27 1.1323 5 9 2 86.17 1.01 1.1285 3 9 3 86.35 3.53 1.1267 7 9 0 86.93 1.59 1.1207 5 13 0 87.18 1.68 1.1181 5 3 3 87.84 3.35 1.1114 -6 4 4 88.37 1.53 1.1060 -7 7 3 89.15 1.65 1.0985 0 16 1 89.33 1.38 1.0967 -1 9 4 89.67 1.81 1.0934 3 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.