Cafarsite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080118 Edenharter A, Nowacki W, Weibel M Schweizerische Mineralogische und Petrographische Mitteilungen 57 (1977) 1-16 Zur struktur und zusammensetzung von cafarsit, cafarsit ein As(III)-oxid, kein arsenat Locality: synthetic Note: Water positions were not determined CELL PARAMETERS: 15.9857 15.9857 15.9857 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Pn3 ATOM X Y Z OCCUPANCY ISO(B) As 0.37350 0.37350 0.37350 0.850 2.147 As 0.23000 0.97630 0.03760 0.900 2.078 As 0.39180 0.63990 0.35080 0.680 1.261 Ca 0.15610 0.15610 0.15610 0.980 3.986 Ca 0.09340 0.62580 0.35560 0.660 0.647 Ti 0.95110 0.75000 0.25000 1.000 1.806 Fe 0.25000 0.75000 0.75000 0.740 5.077 Fe -0.00310 0.25000 0.25000 0.620 1.670 Mn 0.00000 0.00000 0.00000 0.800 1.942 Mn -0.00310 0.25000 0.25000 0.300 1.670 O -0.00270 0.98340 0.13810 0.970 2.351 O 0.30590 0.00320 0.36310 0.940 2.283 O 0.29150 0.63320 0.04650 1.000 2.385 O 0.16570 0.73670 0.14670 0.870 1.670 O 0.17300 0.59110 0.22280 1.000 6.576 O 0.03290 0.66210 0.22390 1.000 2.555 O 0.17460 0.41480 0.21780 1.000 4.804 X-RAY WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 14 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 29.66505477 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.81 / 7.83 1.23 / 0.61 11.3036 1 1 0 9.57 / 9.60 19.13 / 9.56 9.2293 1 1 1 11.06 / 11.09 17.30 / 8.65 7.9928 2 0 0 15.67 / 15.71 13.62 / 6.81 5.6518 2 2 0 17.53 / 17.57 1.12 / 0.56 5.0551 3 0 1 17.53 / 17.57 4.17 / 2.08 5.0551 3 1 0 18.39 / 18.44 11.47 / 5.73 4.8199 3 1 1 20.77 / 20.83 3.39 / 1.69 4.2724 3 2 1 22.23 / 22.28 1.99 / 1.00 3.9964 4 0 0 23.59 / 23.65 2.77 / 1.39 3.7679 3 3 0 24.25 / 24.31 16.06 / 8.03 3.6674 3 3 1 24.89 / 24.95 3.13 / 1.56 3.5745 4 2 0 25.51 / 25.58 1.08 / 0.54 3.4884 4 2 1 25.51 / 25.58 12.17 / 6.08 3.4884 4 1 2 26.12 / 26.19 1.47 / 0.73 3.4082 3 3 2 27.31 / 27.38 2.54 / 1.27 3.2631 4 2 2 28.45 / 28.52 1.77 / 0.89 3.1351 5 0 1 28.45 / 28.52 6.97 / 3.48 3.1351 4 3 1 28.45 / 28.52 22.80 / 11.40 3.1351 4 1 3 29.00 / 29.07 12.89 / 6.45 3.0764 5 1 1 30.08 / 30.16 1.83 / 0.91 2.9685 4 3 2 30.61 / 30.68 1.02 / 0.51 2.9186 5 2 1 30.61 / 30.68 12.08 / 6.04 2.9186 5 1 2 31.64 / 31.72 100.00 / 50.00 2.8259 4 4 0 32.64 / 32.72 8.41 / 4.21 2.7415 5 0 3 32.64 / 32.72 26.88 / 13.44 2.7415 5 3 0 34.56 / 34.65 2.45 / 1.22 2.5932 6 1 1 34.56 / 34.65 2.11 / 1.05 2.5932 5 2 3 35.94 / 36.03 3.48 / 1.74 2.4965 6 1 2 36.39 / 36.49 2.83 / 1.42 2.4666 5 4 1 36.39 / 36.49 1.35 / 0.68 2.4666 5 1 4 36.84 / 36.93 2.41 / 1.20 2.4378 5 3 3 37.72 / 37.82 1.82 / 0.91 2.3830 5 2 4 39.84 / 39.95 4.00 / 2.00 2.2607 7 1 0 39.84 / 39.95 2.30 / 1.15 2.2607 7 0 1 40.67 / 40.77 3.17 / 1.58 2.2168 6 4 0 41.07 / 41.18 1.13 / 0.56 2.1958 6 1 4 44.59 / 44.71 1.03 / 0.51 2.0302 7 2 3 45.35 / 45.47 12.33 / 6.16 1.9982 8 0 0 46.09 / 46.21 2.04 / 1.02 1.9677 8 1 1 46.46 / 46.58 1.13 / 0.57 1.9530 7 3 3 47.19 / 47.31 1.47 / 0.74 1.9245 8 2 1 47.55 / 47.68 1.45 / 0.73 1.9107 6 5 3 48.98 / 49.11 1.66 / 0.83 1.8583 7 3 4 49.33 / 49.46 1.89 / 0.94 1.8459 7 1 5 50.03 / 50.16 2.85 / 1.42 1.8217 8 3 2 50.37 / 50.51 1.59 / 0.80 1.8100 7 5 2 51.74 / 51.88 3.62 / 1.81 1.7653 9 0 1 53.08 / 53.23 7.22 / 3.61 1.7238 6 5 5 54.08 / 54.22 1.61 / 0.80 1.6945 7 2 6 54.40 / 54.55 2.53 / 1.26 1.6850 7 5 4 54.40 / 54.55 12.15 / 6.07 1.6850 7 4 5 54.73 / 54.88 2.14 / 1.07 1.6758 9 3 1 54.73 / 54.88 1.38 / 0.69 1.6758 9 1 3 56.34 / 56.50 13.06 / 6.53 1.6315 8 4 4 56.98 / 57.14 4.76 / 2.38 1.6148 8 5 3 57.61 / 57.77 1.85 / 0.93 1.5986 10 0 0 57.93 / 58.09 1.49 / 0.75 1.5906 8 6 1 57.93 / 58.09 2.67 / 1.33 1.5906 8 1 6 59.48 / 59.65 1.31 / 0.65 1.5527 9 4 3 59.48 / 59.65 5.36 / 2.68 1.5527 9 3 4 60.10 / 60.27 1.29 / 0.64 1.5382 10 2 2 60.71 / 60.88 2.53 / 1.27 1.5242 9 5 2 61.93 / 62.10 1.35 / 0.67 1.4972 8 1 7 63.13 / 63.30 2.44 / 1.22 1.4716 9 1 6 65.49 / 65.67 1.42 / 0.71 1.4241 10 5 1 65.49 / 65.67 1.23 / 0.62 1.4241 10 1 5 66.07 / 66.26 1.90 / 0.95 1.4129 8 8 0 66.65 / 66.84 2.62 / 1.31 1.4020 9 7 0 67.23 / 67.42 2.43 / 1.22 1.3914 10 4 4 68.95 / 69.15 1.78 / 0.89 1.3608 11 4 1 69.24 / 69.43 1.07 / 0.54 1.3559 9 7 3 84.31 / 84.57 1.00 / 0.50 1.1477 9 7 8 87.51 / 87.79 1.33 / 0.66 1.1138 10 9 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.