Pargasite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R060632 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: ScPA-A5 CELL PARAMETERS: 9.8560 17.9940 5.3030 90.000 105.290 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) O 0.11700 0.09350 0.23300 1.000 0.800 O 0.10800 0.17410 0.71200 1.000 0.800 OH 0.10900 0.00000 0.71300 1.000 0.800 O 0.35200 0.24950 0.77000 1.000 0.800 O 0.35400 0.14010 0.11900 1.000 1.100 O 0.34400 0.10910 0.63800 1.000 1.100 O 0.34800 0.00000 0.29000 1.000 1.200 Si 0.28240 0.08200 0.30300 0.750 0.400 Al 0.28240 0.08200 0.30300 0.250 0.400 Si 0.28800 0.16820 0.81100 0.750 0.400 Al 0.28800 0.16820 0.81100 0.250 0.400 Mg 0.00000 0.08650 0.50000 1.000 0.600 Mg 0.00000 0.17510 0.00000 0.789 0.600 Sc 0.00000 0.17510 0.00000 0.211 0.600 Mg 0.00000 0.00000 0.00000 0.792 0.600 Sc 0.00000 0.00000 0.00000 0.208 0.600 Ca 0.00000 0.28110 0.50000 1.000 0.900 Na 0.00000 0.50000 0.00000 1.000 2.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 16 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 4.604522323 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.83 27.57 8.9970 0 2 0 10.52 37.32 8.4060 1 1 0 17.34 2.51 5.1153 0 0 1 17.48 1.72 5.0728 1 3 0 18.08 20.54 4.9074 -1 1 1 19.74 24.06 4.4985 0 4 0 21.14 3.27 4.2030 2 2 0 22.35 8.70 3.9773 1 1 1 22.89 16.62 3.8857 -1 3 1 24.07 1.76 3.6977 -2 2 1 26.43 75.17 3.3725 1 3 1 27.29 52.93 3.2674 2 4 0 28.60 75.47 3.1210 3 1 0 28.81 1.30 3.0985 2 0 1 29.40 3.00 3.0381 -3 1 1 29.66 1.16 3.0124 -2 4 1 30.40 4.87 2.9406 -1 5 1 30.51 62.36 2.9296 2 2 1 31.94 15.35 2.8020 3 3 0 32.66 53.58 2.7415 -3 3 1 33.20 100.00 2.6984 1 5 1 34.67 71.74 2.5871 0 6 1 35.09 13.98 2.5576 0 0 2 35.19 86.11 2.5504 -2 0 2 35.39 2.76 2.5364 2 6 0 36.62 1.43 2.4537 -2 2 2 37.28 2.62 2.4122 -4 0 1 37.29 6.70 2.4114 -2 6 1 37.83 11.44 2.3784 3 5 0 37.85 1.21 2.3768 4 0 0 38.45 40.05 2.3410 -3 5 1 38.64 27.87 2.3299 -4 2 1 39.25 26.46 2.2955 -1 7 1 39.32 14.40 2.2914 -3 1 2 40.14 4.52 2.2466 3 3 1 40.57 5.14 2.2234 0 4 2 40.67 8.45 2.2186 -2 4 2 41.53 2.52 2.1746 1 7 1 41.91 5.64 2.1558 -3 3 2 41.92 45.59 2.1549 2 6 1 42.34 6.49 2.1347 -1 5 2 44.43 30.59 2.0391 2 0 2 44.68 19.74 2.0281 -4 0 2 45.11 18.25 2.0099 3 5 1 45.43 5.79 1.9964 3 7 0 45.97 5.57 1.9741 -3 7 1 46.15 1.91 1.9671 -2 8 1 46.41 6.57 1.9565 1 9 0 46.72 3.25 1.9441 -3 5 2 47.32 1.78 1.9211 4 2 1 48.12 10.64 1.8909 5 1 0 48.43 4.07 1.8796 -4 6 1 48.93 10.78 1.8614 -1 9 1 49.05 2.05 1.8572 2 4 2 49.29 4.51 1.8489 -4 4 2 49.38 5.17 1.8456 -1 7 2 50.34 4.96 1.8125 5 3 0 50.74 4.06 1.7994 0 10 0 51.76 3.52 1.7661 3 1 2 52.07 4.98 1.7565 -5 1 2 53.87 2.61 1.7018 3 3 2 54.02 3.60 1.6974 0 10 1 54.19 1.33 1.6927 -3 1 3 54.25 3.52 1.6909 3 9 0 54.29 12.54 1.6896 -1 3 3 54.39 6.37 1.6869 -2 8 2 54.53 3.44 1.6829 2 10 0 54.72 1.45 1.6774 -3 9 1 54.80 10.18 1.6753 0 2 3 55.91 29.58 1.6444 4 6 1 56.31 9.05 1.6337 4 8 0 57.14 11.97 1.6121 1 11 0 58.11 1.42 1.5874 5 3 1 58.23 6.57 1.5845 6 0 0 58.34 26.77 1.5817 -1 5 3 59.31 3.78 1.5581 -5 7 1 59.68 10.91 1.5492 4 0 2 60.03 14.65 1.5412 -6 0 2 60.57 1.27 1.5287 5 7 0 61.07 34.51 1.5174 -2 6 3 61.18 8.00 1.5148 1 9 2 61.32 2.90 1.5118 -3 9 2 61.57 5.27 1.5062 -4 8 2 61.88 16.39 1.4995 0 12 0 61.99 6.09 1.4970 5 5 1 63.25 2.00 1.4703 -2 10 2 63.41 1.57 1.4668 1 5 3 63.48 2.27 1.4655 2 2 3 63.51 3.15 1.4648 4 4 2 63.84 3.14 1.4580 -6 4 2 64.06 5.60 1.4536 3 11 0 64.10 3.79 1.4528 -1 7 3 64.49 2.89 1.4449 -3 11 1 64.62 1.21 1.4423 -4 10 1 64.76 42.70 1.4394 -6 6 1 64.99 2.72 1.4349 -5 3 3 65.24 1.55 1.4300 2 12 0 65.86 1.98 1.4181 -3 7 3 66.22 1.14 1.4114 -4 6 3 66.48 1.06 1.4065 -2 12 1 66.86 1.04 1.3992 -5 9 1 67.10 2.25 1.3949 6 2 1 68.66 6.57 1.3671 -5 5 3 69.09 13.60 1.3596 5 1 2 69.39 2.67 1.3543 7 1 0 69.89 2.71 1.3460 -4 10 2 70.42 5.83 1.3371 1 11 2 70.42 1.07 1.3370 -6 2 3 70.54 5.18 1.3350 -3 11 2 70.79 8.76 1.3310 2 6 3 70.88 4.49 1.3295 5 3 2 71.27 3.02 1.3232 -5 9 2 71.38 2.09 1.3215 -1 9 3 72.02 10.18 1.3112 -7 5 1 72.05 1.25 1.3107 1 13 1 72.07 6.40 1.3105 -1 1 4 72.19 2.55 1.3086 -3 1 4 73.04 1.50 1.2954 6 8 0 73.05 1.82 1.2952 -3 9 3 73.16 5.12 1.2936 0 12 2 73.22 14.32 1.2926 -2 12 2 73.83 1.75 1.2836 -1 3 4 73.95 2.68 1.2817 -3 3 4 74.15 3.96 1.2788 0 0 4 74.24 2.70 1.2775 6 6 1 74.39 5.37 1.2752 -4 0 4 74.40 1.87 1.2750 5 5 2 74.66 2.11 1.2713 -6 8 2 74.87 1.06 1.2682 4 12 0 77.05 1.83 1.2377 0 10 3 77.62 1.47 1.2301 0 4 4 77.80 2.43 1.2277 4 2 3 77.98 3.94 1.2252 -2 14 1 78.97 1.66 1.2124 -6 10 1 79.97 8.11 1.1998 -5 11 2 80.07 1.03 1.1985 -1 11 3 80.56 1.26 1.1924 4 12 1 80.89 3.02 1.1884 8 0 0 82.87 2.35 1.1650 -8 4 2 83.25 5.11 1.1605 2 0 4 84.11 2.16 1.1508 1 15 1 84.60 2.54 1.1455 2 10 3 86.37 1.78 1.1265 5 9 2 86.59 1.32 1.1242 3 9 3 86.66 3.77 1.1235 7 9 0 87.09 1.27 1.1191 5 13 0 87.11 4.12 1.1188 -6 4 4 87.85 1.78 1.1113 -7 7 3 87.94 1.64 1.1104 5 3 3 89.15 1.22 1.0984 0 16 1 89.18 1.85 1.0981 -1 9 4 89.87 1.20 1.0914 3 13 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.