Legrandite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040151 McLean W J, Anthony J W, Finney J J, Laughon R B American Mineralogist 56 (1971) 1147-1154 The crystal structure of legrandite CELL PARAMETERS: 12.8147 7.9307 10.2217 90.000 104.389 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) As 0.14990 0.05480 0.22020 1.000 0.420 As 0.38530 0.42210 0.21400 1.000 0.406 Zn 0.40310 0.05000 0.38960 1.000 0.863 Zn 0.25290 0.33140 0.46250 1.000 0.785 Zn 0.36200 0.80630 0.12820 1.000 0.826 Zn 0.01000 0.24170 0.44080 1.000 1.042 O 0.26900 0.95500 0.26000 1.000 0.969 O 0.14000 0.15900 0.07300 1.000 0.739 O 0.13300 0.18800 0.34000 1.000 1.081 O 0.05000 0.91300 0.20000 1.000 1.087 O 0.47900 0.95000 0.24100 1.000 0.871 O 0.35200 0.34400 0.05700 1.000 0.968 O 0.34400 0.29000 0.32000 1.000 0.578 O 0.32000 0.60800 0.21800 1.000 1.017 O 0.08100 0.53400 0.14300 1.000 1.982 O 0.44800 0.66300 0.01400 1.000 0.824 O 0.27500 0.57800 0.46800 1.000 1.319 O 0.08900 0.73100 0.43500 1.000 2.159 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 7 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 14.95054098 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.12 36.47 12.4127 1 0 0 13.25 66.37 6.6831 1 1 0 14.97 85.47 5.9187 -1 1 1 17.56 16.03 5.0504 -1 0 2 17.92 3.37 4.9505 0 0 2 18.15 7.97 4.8876 2 1 0 20.91 1.40 4.2493 1 0 2 21.16 72.67 4.1995 0 1 2 21.48 32.82 4.1376 3 0 0 21.80 100.00 4.0774 2 1 1 22.93 1.64 3.8782 -2 1 2 23.55 18.42 3.7773 1 2 0 23.76 3.20 3.7455 1 1 2 24.18 2.96 3.6811 0 2 1 24.26 1.65 3.6683 3 1 0 24.37 16.19 3.6526 -3 0 2 24.58 18.49 3.6216 -1 2 1 25.87 19.19 3.4435 1 2 1 26.87 1.73 3.3177 -3 1 2 27.00 19.05 3.3028 -2 2 1 27.73 3.66 3.2167 3 1 1 28.52 7.46 3.1301 -1 1 3 28.62 6.59 3.1189 -1 2 2 28.77 16.98 3.1032 4 0 0 28.85 70.72 3.0949 0 2 2 29.31 5.06 3.0470 0 1 3 29.33 9.45 3.0451 2 2 1 29.55 57.89 3.0233 -2 1 3 29.94 41.64 2.9841 -4 0 2 30.20 16.87 2.9593 -2 2 2 30.84 4.49 2.8991 1 2 2 30.94 3.51 2.8898 4 1 0 31.24 20.92 2.8629 3 2 0 31.81 2.04 2.8135 1 1 3 32.05 5.72 2.7930 -4 1 2 32.24 31.43 2.7765 -3 1 3 33.35 1.09 2.6866 -3 2 2 33.45 44.12 2.6786 3 1 2 34.06 44.41 2.6321 3 2 1 34.28 19.21 2.6160 4 1 1 34.33 26.28 2.6123 2 2 2 34.69 9.62 2.5856 1 3 0 34.72 12.51 2.5840 -1 2 3 35.14 12.68 2.5541 0 3 1 35.16 4.83 2.5521 -1 0 4 35.42 4.25 2.5340 -1 3 1 35.55 1.31 2.5252 -2 0 4 35.58 30.66 2.5230 -2 2 3 35.68 19.72 2.5163 2 1 3 36.18 7.90 2.4825 5 0 0 36.22 8.03 2.4798 -5 0 2 36.29 1.48 2.4753 0 0 4 36.78 11.72 2.4438 4 2 0 36.86 7.84 2.4387 -5 1 1 36.96 5.92 2.4321 2 3 0 37.00 9.38 2.4295 -1 1 4 37.20 5.90 2.4171 -2 3 1 37.42 6.74 2.4036 -3 0 4 37.85 11.08 2.3769 4 0 2 38.02 19.91 2.3668 -5 1 2 38.08 5.03 2.3629 0 1 4 38.44 7.05 2.3421 -1 3 2 38.61 3.91 2.3319 0 3 2 38.83 13.07 2.3194 1 0 4 38.98 2.86 2.3104 2 3 1 39.16 1.25 2.3002 -3 1 4 40.29 2.88 2.2384 -3 3 1 40.49 15.07 2.2277 3 3 0 40.52 1.06 2.2262 1 1 4 40.58 5.09 2.2230 -4 0 4 40.60 2.02 2.2221 3 1 3 41.97 9.74 2.1525 -5 2 1 42.10 2.12 2.1461 -1 2 4 42.20 5.68 2.1415 -3 3 2 42.22 11.87 2.1405 -4 1 4 42.55 1.54 2.1246 2 0 4 43.08 2.54 2.0998 0 2 4 43.32 3.89 2.0885 -1 3 3 43.94 1.01 2.0607 -6 1 1 44.06 3.75 2.0554 -3 2 4 44.13 2.60 2.0523 2 1 4 44.44 1.88 2.0387 4 2 2 44.56 1.44 2.0335 -6 1 2 44.72 5.95 2.0265 5 0 2 44.82 3.61 2.0220 -5 0 4 45.05 8.40 2.0124 4 3 0 45.29 1.42 2.0021 1 2 4 45.37 1.95 1.9991 3 2 3 45.68 2.17 1.9861 1 3 3 45.86 1.62 1.9788 -4 3 2 45.96 6.84 1.9747 -2 1 5 46.00 1.41 1.9729 -3 3 3 46.34 1.70 1.9593 -5 1 4 46.38 3.18 1.9579 1 4 0 46.72 2.42 1.9441 0 4 1 46.95 2.03 1.9352 -1 4 1 47.11 2.12 1.9292 -3 1 5 47.31 1.37 1.9212 0 1 5 48.18 3.97 1.8886 2 4 0 48.37 4.12 1.8816 -2 4 1 48.44 6.37 1.8792 -6 2 1 48.52 4.25 1.8764 6 1 1 48.62 1.55 1.8728 2 2 4 48.62 5.66 1.8728 2 3 3 49.01 2.77 1.8585 -6 2 2 49.08 3.68 1.8563 -4 3 3 49.65 4.26 1.8361 -1 3 4 49.71 2.77 1.8342 6 2 0 49.74 2.92 1.8330 1 1 5 50.15 1.31 1.8190 -7 0 2 50.39 4.26 1.8108 -2 4 2 50.43 9.32 1.8097 5 3 0 50.58 2.58 1.8045 5 2 2 50.68 2.57 1.8013 -5 2 4 50.82 1.05 1.7967 1 4 2 50.91 1.25 1.7935 -3 4 1 51.34 1.59 1.7797 -6 1 4 51.38 1.56 1.7784 -3 3 4 51.39 6.83 1.7782 -6 2 3 51.72 1.10 1.7675 4 3 2 51.97 2.19 1.7596 6 0 2 52.48 2.50 1.7435 1 3 4 52.55 3.93 1.7415 3 3 3 52.63 1.34 1.7391 5 1 3 52.72 1.68 1.7361 4 0 4 52.89 1.69 1.7310 3 2 4 52.91 1.35 1.7305 7 1 0 53.13 7.04 1.7239 -5 3 3 53.20 4.42 1.7218 2 1 5 53.20 1.08 1.7218 2 4 2 53.47 2.52 1.7136 -1 4 3 53.49 2.58 1.7130 -7 1 3 53.88 2.50 1.7017 1 2 5 53.89 13.40 1.7014 -4 3 4 53.95 5.15 1.6996 0 4 3 54.07 1.91 1.6960 4 1 4 54.09 1.12 1.6954 -2 4 3 54.46 4.74 1.6849 -4 4 1 54.51 3.62 1.6835 -3 0 6 55.39 4.10 1.6588 -6 2 4 55.40 4.02 1.6586 -7 2 1 55.49 5.92 1.6561 2 3 4 55.50 16.76 1.6556 1 4 3 55.55 2.15 1.6544 -1 1 6 55.70 1.47 1.6502 0 0 6 55.77 4.21 1.6484 -7 0 4 55.78 1.14 1.6480 -3 4 3 55.85 6.55 1.6462 -6 3 2 56.26 1.79 1.6351 -4 0 6 56.48 1.42 1.6292 6 3 0 56.57 4.35 1.6268 3 4 2 56.61 2.31 1.6258 5 2 3 57.01 1.68 1.6153 -6 1 5 57.10 2.09 1.6129 -1 3 5 57.28 3.02 1.6083 5 3 2 57.34 1.07 1.6069 4 3 3 57.44 2.82 1.6044 -7 2 3 57.55 15.29 1.6014 -4 1 6 57.56 1.20 1.6013 3 1 5 57.99 3.76 1.5904 4 2 4 58.08 1.61 1.5883 2 4 3 58.21 1.69 1.5849 0 3 5 58.89 3.16 1.5682 -5 4 1 58.95 1.88 1.5668 -8 1 2 59.01 4.07 1.5652 -5 0 6 59.09 2.94 1.5634 -8 1 1 59.25 4.15 1.5594 6 3 1 59.40 12.24 1.5560 -1 2 6 59.42 1.34 1.5556 3 3 4 59.47 2.47 1.5544 1 1 6 59.49 11.98 1.5539 6 1 3 59.58 7.29 1.5516 8 0 0 59.67 4.47 1.5496 -3 2 6 59.71 1.13 1.5486 -5 4 2 59.81 2.64 1.5463 1 5 1 59.96 3.45 1.5428 7 2 1 60.03 1.49 1.5411 -4 3 5 60.13 5.57 1.5389 5 1 4 60.33 4.63 1.5342 1 3 5 60.38 5.15 1.5329 -2 5 1 60.54 1.51 1.5295 -3 4 4 60.81 4.53 1.5233 -6 2 5 60.83 3.54 1.5227 8 1 0 61.25 2.96 1.5133 -1 5 2 61.59 8.06 1.5058 3 4 3 61.73 1.11 1.5026 -6 3 4 62.06 2.55 1.4956 5 4 1 62.08 5.67 1.4950 -7 1 5 62.11 1.10 1.4944 -5 4 3 62.22 1.04 1.4921 -8 0 4 62.50 2.92 1.4860 1 5 2 62.59 1.55 1.4842 -3 5 1 62.67 1.79 1.4824 -8 2 2 62.73 5.72 1.4810 3 5 0 63.13 3.79 1.4726 7 3 0 63.44 1.42 1.4663 -8 1 4 63.51 1.05 1.4648 6 3 2 63.66 4.01 1.4618 -7 3 3 63.81 2.97 1.4587 5 2 4 64.18 4.06 1.4512 4 3 4 64.49 2.24 1.4448 7 2 2 64.60 2.50 1.4427 2 5 2 65.26 2.04 1.4297 -3 1 7 65.60 3.71 1.4232 -9 0 2 65.61 7.42 1.4229 -1 1 7 65.69 6.86 1.4214 -2 4 5 65.74 1.67 1.4204 -1 4 5 65.95 2.38 1.4164 3 0 6 66.16 1.70 1.4123 4 5 0 66.46 2.06 1.4068 2 2 6 66.59 7.73 1.4043 -6 4 3 66.60 1.56 1.4042 -3 4 5 66.65 1.49 1.4032 1 5 3 66.78 1.36 1.4008 -9 1 2 66.80 1.02 1.4005 6 1 4 66.83 4.84 1.3998 0 3 6 66.86 1.03 1.3994 7 1 3 67.33 1.36 1.3906 -4 3 6 67.47 1.95 1.3882 -6 2 6 67.86 2.75 1.3811 -9 1 3 68.46 3.26 1.3705 -4 4 5 68.49 1.77 1.3700 -2 2 7 68.62 6.77 1.3677 -8 3 2 69.35 1.24 1.3551 -4 5 3 69.83 1.01 1.3469 -5 3 6 70.05 4.01 1.3432 -2 5 4 70.29 1.27 1.3393 6 2 4 70.35 1.10 1.3383 7 2 3 70.41 1.22 1.3372 -9 1 4 70.45 2.18 1.3366 5 5 0 70.47 3.53 1.3362 -5 5 2 70.52 1.85 1.3355 0 5 4 71.05 1.40 1.3267 4 0 6 71.12 1.24 1.3256 5 4 3 71.33 1.50 1.3223 -9 2 3 71.85 1.15 1.3139 -7 4 3 72.11 1.76 1.3099 4 3 5 72.19 4.68 1.3085 4 1 6 72.20 1.12 1.3084 3 5 3 72.20 1.27 1.3084 -5 2 7 72.23 1.57 1.3080 8 2 2 72.26 1.73 1.3074 -1 6 1 72.57 3.95 1.3026 9 2 0 72.68 1.03 1.3009 -5 5 3 73.21 1.60 1.2928 2 6 0 73.32 1.29 1.2912 -4 5 4 73.41 2.42 1.2899 8 3 1 74.07 1.89 1.2800 7 1 4 74.11 1.92 1.2794 7 4 1 74.27 1.76 1.2770 0 6 2 74.50 1.16 1.2737 -3 3 7 74.96 1.16 1.2670 -2 6 2 75.24 4.35 1.2629 -1 0 8 75.58 1.08 1.2582 4 2 6 75.70 1.03 1.2563 -4 3 7 75.93 1.17 1.2531 -9 3 2 77.07 2.51 1.2374 3 6 1 77.49 2.34 1.2318 3 1 7 77.96 2.25 1.2255 -2 6 3 78.16 1.35 1.2228 0 1 8 79.16 3.03 1.2099 -10 2 3 80.15 1.29 1.1975 -7 5 1 80.31 1.16 1.1955 -7 5 2 80.88 1.11 1.1885 8 0 4 81.41 1.49 1.1822 10 1 1 81.50 1.56 1.1810 -5 2 8 81.87 1.11 1.1766 -7 5 3 81.98 1.25 1.1753 8 1 4 82.51 1.90 1.1691 -8 3 6 82.96 2.48 1.1639 -9 2 6 83.71 1.05 1.1554 7 4 3 84.43 1.13 1.1474 -11 1 3 84.78 1.79 1.1435 0 5 6 84.83 2.12 1.1430 -7 5 4 85.24 1.16 1.1385 -4 5 6 86.77 2.31 1.1223 5 3 6 87.45 2.95 1.1154 5 5 4 88.06 1.60 1.1092 8 5 0 88.42 1.82 1.1056 -6 4 7 88.72 1.38 1.1027 -5 1 9 88.89 1.43 1.1009 -6 6 3 88.91 1.13 1.1008 -8 1 8 89.49 1.01 1.0951 -11 1 5 89.53 1.28 1.0947 1 7 2 89.69 3.13 1.0932 2 4 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.