Markascherite Cell parameters refined from single crystal data of R100030 CELL PARAMETERS: 5.5203 5.9900 9.9830 90.000 97.586 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Cu 1.49676 0.25000 0.49945 1.000 1.388 Cu 1.00000 0.00000 0.50000 1.000 1.251 Cu 0.50000 0.00000 1.00000 1.000 1.530 Mo 0.92353 0.25000 0.82125 1.000 1.377 O 0.63543 0.25000 0.89249 1.000 2.489 O 0.85520 0.25000 0.64238 1.000 2.353 O 1.09671 0.01452 0.86265 1.000 2.656 OH 1.09423 0.25000 0.39722 1.000 1.803 OH 0.41353 0.25000 1.10734 1.000 2.164 OH 1.35330 -0.00288 0.59333 1.000 1.845 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 23.61106549 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.94 16.09 9.8956 0 0 1 16.20 3.04 5.4720 1 0 0 17.31 72.14 5.1243 0 1 1 17.93 100.00 4.9478 0 0 2 19.55 17.22 4.5415 1 0 1 22.00 11.81 4.0400 1 1 0 22.58 21.33 3.9377 -1 0 2 22.95 15.21 3.8748 -1 1 1 23.32 25.65 3.8147 0 1 2 24.60 37.45 3.6189 1 1 1 25.82 49.13 3.4504 1 0 2 27.03 43.93 3.2985 0 0 3 27.10 32.49 3.2904 -1 1 2 29.72 29.31 3.0059 -1 0 3 29.88 3.65 2.9898 1 1 2 30.95 1.71 2.8894 0 1 3 32.73 59.00 2.7360 2 0 0 32.79 1.27 2.7313 -2 0 1 33.52 14.87 2.6732 1 0 3 34.77 98.16 2.5801 -1 2 1 35.02 21.85 2.5622 0 2 2 35.17 6.23 2.5519 2 0 1 35.33 8.53 2.5406 -2 0 2 35.92 7.71 2.5003 1 2 1 36.09 7.27 2.4887 2 1 0 36.31 3.44 2.4739 0 0 4 36.82 3.64 2.4412 1 1 3 37.74 8.15 2.3838 -1 2 2 37.88 5.93 2.3750 -1 0 4 38.34 4.87 2.3478 2 1 1 38.49 9.69 2.3389 -2 1 2 39.41 5.78 2.2866 0 1 4 39.69 21.55 2.2707 2 0 2 39.86 18.11 2.2618 1 2 2 39.94 9.40 2.2574 -2 0 3 40.69 15.58 2.2173 0 2 3 40.87 2.66 2.2078 -1 1 4 42.02 2.51 2.1502 1 0 4 42.61 34.46 2.1216 -1 2 3 42.81 1.26 2.1124 -2 1 3 44.78 4.94 2.0238 1 1 4 45.48 7.74 1.9944 1 2 3 45.80 4.58 1.9813 2 0 3 46.10 1.81 1.9688 -2 0 4 46.39 3.84 1.9572 0 3 1 46.77 9.12 1.9424 2 2 1 47.68 4.33 1.9074 0 2 4 48.39 4.42 1.8810 2 1 3 48.44 2.67 1.8792 0 1 5 48.54 1.26 1.8757 1 3 0 48.95 8.23 1.8609 -1 2 4 49.02 1.01 1.8583 -1 3 1 49.21 2.02 1.8516 0 3 2 49.25 3.63 1.8500 -1 1 5 49.89 4.24 1.8278 1 3 1 50.43 9.91 1.8095 2 2 2 50.64 9.15 1.8027 -2 2 3 51.30 3.97 1.7808 -1 3 2 52.18 4.42 1.7530 3 0 1 52.44 2.02 1.7449 3 1 0 53.08 13.64 1.7252 2 0 4 53.43 3.17 1.7149 -3 1 2 54.15 1.52 1.6937 -3 0 3 55.42 1.33 1.6578 2 1 4 55.62 1.78 1.6524 2 2 3 55.74 9.54 1.6493 0 0 6 55.77 1.94 1.6484 -2 1 5 55.89 7.22 1.6452 -2 2 4 55.99 2.06 1.6425 3 0 2 56.41 20.66 1.6313 -1 2 5 56.46 2.13 1.6298 -3 1 3 57.11 2.05 1.6129 2 3 0 57.62 1.15 1.5997 1 3 3 58.71 1.29 1.5725 2 3 1 58.80 2.75 1.5705 -3 0 4 58.82 2.15 1.5699 -2 3 2 58.97 33.76 1.5662 -3 2 1 59.32 1.38 1.5578 3 2 0 59.49 1.48 1.5537 0 3 4 60.31 29.43 1.5347 1 2 5 61.27 2.70 1.5129 3 2 1 61.72 12.10 1.5029 -2 0 6 61.97 14.94 1.4975 0 4 0 62.41 1.60 1.4880 -2 2 5 62.91 1.15 1.4774 1 1 6 63.06 6.76 1.4743 -3 2 3 63.37 1.23 1.4677 3 1 3 63.59 1.48 1.4631 1 3 4 64.73 4.87 1.4401 3 2 2 65.08 3.71 1.4333 0 4 2 66.48 1.64 1.4064 2 3 3 66.84 1.15 1.3997 -1 4 2 67.32 3.75 1.3909 -3 2 4 68.10 1.48 1.3768 -1 1 7 68.16 1.58 1.3759 0 1 7 68.28 3.84 1.3737 1 4 2 68.74 4.82 1.3656 -4 0 2 68.86 3.86 1.3636 0 4 3 69.59 2.43 1.3510 3 2 3 70.22 3.19 1.3404 -1 4 3 70.45 1.50 1.3366 2 0 6 70.63 1.07 1.3337 4 1 0 70.68 1.09 1.3327 -3 3 2 70.76 1.15 1.3315 4 0 1 71.87 7.56 1.3136 2 4 0 72.32 2.08 1.3065 1 4 3 72.45 1.42 1.3045 2 1 6 73.02 1.34 1.2957 -4 1 3 73.30 1.19 1.2916 2 4 1 73.39 2.25 1.2901 -2 4 2 73.92 1.09 1.2821 -3 1 6 73.99 1.10 1.2811 0 4 4 74.12 3.70 1.2792 -1 2 7 74.17 1.07 1.2784 0 2 7 74.34 1.09 1.2760 4 0 2 74.73 1.49 1.2703 -4 0 4 74.98 1.13 1.2667 -1 4 4 76.15 2.72 1.2501 2 4 2 76.31 1.80 1.2479 -2 4 3 78.64 2.60 1.2167 4 2 1 78.90 2.41 1.2132 1 2 7 80.38 1.12 1.1946 2 4 3 80.96 1.66 1.1875 -2 0 8 82.48 1.90 1.1694 -4 2 4 83.12 4.35 1.1621 3 2 5 84.42 1.07 1.1475 -1 2 8 84.80 1.33 1.1433 0 2 8 85.23 1.49 1.1386 3 4 1 85.53 3.57 1.1354 4 0 4 85.95 4.51 1.1309 2 4 4 86.16 1.67 1.1287 -4 0 6 87.87 3.78 1.1111 -3 2 7 88.11 3.71 1.1087 0 4 6 88.12 1.48 1.1086 2 2 7 89.74 1.98 1.0927 1 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.