Omphacite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110038 Curtis L, Gittins J, Kocman V, Rucklidge J C, Hawthorne F C, Ferguson R B The Canadian Mineralogist 13 (1975) 62-67 Two crystal structure refinements of a P2/n titanian ferro-omphacite Sample: Winnipeg _database_code_amcsd 0005104 CELL PARAMETERS: 9.6170 8.8020 5.2690 90.000 106.890 90.000 SPACE GROUP: P2/n ATOM X Y Z OCCUPANCY ISO(B) Fe 0.75000 0.65600 0.25000 0.786 0.603 Al 0.75000 0.65600 0.25000 0.214 0.603 Fe 0.75000 0.84990 0.75000 0.251 0.435 Al 0.75000 0.84990 0.75000 0.749 0.435 Ca 0.75000 0.05200 0.25000 0.260 1.376 Na 0.75000 0.05200 0.25000 0.740 1.376 Ca 0.75000 0.45260 0.75000 0.672 1.259 Na 0.75000 0.45260 0.75000 0.328 1.259 Si 0.04020 0.84640 0.23050 1.000 0.519 Si 0.03820 0.66470 0.73530 1.000 0.486 O 0.86460 0.84000 0.12270 1.000 0.669 O 0.86320 0.67980 0.65590 1.000 0.637 O 0.11560 0.00880 0.30880 1.000 0.725 O 0.10410 0.50020 0.80580 1.000 0.889 O 0.10720 0.76610 0.01020 1.000 0.710 O 0.09720 0.74280 0.50240 1.000 0.581 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 14.88610744 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.92 14.75 6.3607 1 1 0 19.29 1.76 4.6011 2 0 0 20.16 6.01 4.4051 -1 1 1 20.18 11.82 4.4010 0 2 0 24.64 1.36 3.6136 1 1 1 26.89 1.98 3.3155 0 2 1 28.06 10.21 3.1804 2 2 0 30.06 100.00 2.9727 -2 2 1 30.87 39.67 2.8965 3 1 0 31.10 15.19 2.8753 -3 1 1 35.31 25.18 2.5417 -1 3 1 35.61 40.52 2.5209 0 0 2 36.30 39.02 2.4749 2 2 1 39.92 7.61 2.2582 3 1 1 41.08 14.61 2.1973 1 1 2 41.27 4.55 2.1874 0 2 2 42.64 4.20 2.1202 3 3 0 42.82 18.20 2.1119 -3 3 1 43.38 9.65 2.0860 -4 2 1 44.95 10.88 2.0168 0 4 1 44.97 10.28 2.0157 -4 0 2 45.79 5.72 1.9815 2 0 2 46.32 2.49 1.9601 -1 3 2 47.05 3.63 1.9315 -2 4 1 48.59 1.79 1.8736 -5 1 1 49.75 1.38 1.8326 -4 2 2 49.90 2.70 1.8277 3 3 1 50.51 1.07 1.8068 2 2 2 50.67 2.66 1.8015 5 1 0 50.87 1.66 1.7949 1 3 2 51.55 1.26 1.7729 2 4 1 52.57 1.76 1.7407 4 2 1 52.96 11.37 1.7290 1 5 0 54.41 2.37 1.6862 3 1 2 55.15 2.93 1.6654 -3 1 3 55.43 5.32 1.6578 0 4 2 56.57 15.28 1.6270 -2 2 3 57.41 15.21 1.6052 -5 3 1 58.00 6.50 1.5902 4 4 0 60.35 3.68 1.5337 6 0 0 60.65 5.27 1.5268 3 5 0 60.90 4.78 1.5211 -6 0 2 61.58 2.44 1.5059 -6 2 1 61.85 1.05 1.5002 -4 2 3 61.86 11.65 1.5000 -1 3 3 62.01 5.48 1.4965 4 0 2 63.34 1.25 1.4684 -3 3 3 63.40 4.67 1.4670 0 6 0 64.14 1.10 1.4520 -5 1 3 64.86 1.09 1.4377 -6 2 2 65.93 2.12 1.4169 4 2 2 66.90 9.93 1.3987 -3 5 2 67.06 15.32 1.3957 5 3 1 67.32 2.61 1.3909 1 5 2 68.14 4.93 1.3761 2 2 3 68.48 2.24 1.3702 -2 4 3 71.44 7.17 1.3204 -7 1 2 71.73 3.73 1.3158 -5 3 3 72.71 3.31 1.3005 6 2 1 72.73 1.71 1.3002 7 1 0 73.21 4.75 1.2928 -3 1 4 74.61 1.59 1.2720 -4 0 4 74.69 1.59 1.2709 -2 6 2 74.89 7.10 1.2679 0 6 2 75.42 3.63 1.2604 0 0 4 77.07 1.21 1.2375 4 4 2 77.66 6.79 1.2295 3 5 2 78.33 1.65 1.2207 -1 7 1 80.06 2.21 1.1985 1 7 1 83.53 1.15 1.1574 -8 2 1 84.04 3.17 1.1516 -6 0 4 84.17 1.25 1.1503 8 0 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.