Johninnesite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060249 Grice J D, Dunn P J American Mineralogist 79 (1994) 991-995 Johninnesite: Crystal-structure determination and its relationship to other arsenosilicates CELL PARAMETERS: 10.4630 11.0370 9.6240 107.100 81.110 111.810 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Na 0.51480 0.60950 0.27810 1.000 0.340 Mn 0.38330 0.04440 0.44240 1.000 0.174 Mn 0.60910 0.96040 0.20750 1.000 0.182 Mn 0.36200 0.03090 0.11150 1.000 0.189 Mn 0.01000 0.77290 0.42840 1.000 0.182 Mn 0.00000 0.00000 0.00000 1.000 0.221 Mn 0.98740 0.23800 0.25210 1.000 0.205 Mg 0.01370 0.76090 0.08530 1.000 0.189 Mg -0.00150 0.49900 0.16840 1.000 0.213 Mg 0.00000 0.50000 0.50000 1.000 0.213 As 0.82850 0.93040 0.33280 1.000 0.221 Si 0.28420 0.27350 0.05500 1.000 0.182 Si 0.28380 0.27350 0.36200 1.000 0.197 Si 0.72210 0.49960 0.37400 1.000 0.174 Si 0.72540 0.49950 0.05280 1.000 0.174 Si 0.71000 0.26060 -0.21100 1.000 0.166 Si 0.70410 0.25870 0.47880 1.000 0.174 O 0.86650 0.02670 0.20970 1.000 0.221 O 0.90730 0.81610 0.28670 1.000 0.268 O 0.65150 0.84540 0.33370 1.000 0.189 O 0.14710 -0.02700 0.49430 1.000 0.237 O 0.33720 0.39450 -0.03100 1.000 0.229 O -0.11720 0.79030 0.95090 1.000 0.189 O 0.36040 0.16470 -0.00850 1.000 0.174 O 0.32580 0.35090 0.22790 1.000 0.221 O 0.36090 0.16490 0.32340 1.000 0.197 O 0.11770 0.21210 0.37770 1.000 0.221 O 0.34100 0.39550 0.51120 1.000 0.229 O -0.34130 -0.64530 -0.58800 1.000 0.245 O 0.88810 0.55220 0.36780 1.000 0.182 O -0.33510 -0.52000 -0.78470 1.000 0.229 O 0.89240 0.54990 0.03870 1.000 0.189 O 0.66250 0.35560 -0.06200 1.000 0.237 O 0.87420 0.29370 -0.21550 1.000 0.174 O 0.61710 0.10370 -0.23260 1.000 0.150 O -0.32740 -0.69270 -0.34290 1.000 0.237 O 0.60980 0.10250 0.42650 1.000 0.134 O 0.86840 0.28960 0.45240 1.000 0.197 OH 0.13540 0.96060 0.12050 1.000 0.229 OH 0.09730 0.45060 0.29980 1.000 0.189 OH 0.88450 0.29180 0.11580 1.000 0.197 OH 0.59980 0.09960 0.09810 1.000 0.213 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 9 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 8.437343625 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.93 100.00 9.9002 0 1 0 9.12 31.21 9.7014 1 0 0 9.63 10.21 9.1866 0 0 1 11.32 2.66 7.8136 0 -1 1 12.09 13.24 7.3190 1 -1 1 13.61 2.39 6.5067 -1 0 1 14.83 25.23 5.9742 1 1 0 16.92 15.76 5.2405 1 -2 1 17.07 2.15 5.1949 -1 2 0 17.92 6.11 4.9501 0 2 0 18.23 11.47 4.8675 2 -1 1 20.26 8.81 4.3828 2 0 1 20.40 2.88 4.3536 2 -2 1 20.75 1.99 4.2816 -2 2 0 20.97 6.61 4.2359 1 0 2 21.14 3.38 4.2018 -2 0 1 21.42 3.85 4.1475 -2 1 1 21.83 6.87 4.0719 -1 0 2 22.02 10.01 4.0358 -1 2 1 22.49 9.61 3.9527 0 2 1 22.76 3.04 3.9068 0 -2 2 22.81 37.75 3.8979 1 2 0 22.91 6.60 3.8819 -1 -1 2 23.04 3.71 3.8609 2 1 0 23.10 11.22 3.8500 -1 -2 1 24.30 11.58 3.6622 1 -3 1 24.32 4.70 3.6595 2 -2 2 25.56 11.36 3.4854 2 1 1 25.78 5.49 3.4561 2 -3 1 25.90 3.81 3.4407 1 1 2 26.03 3.83 3.4236 2 0 2 26.23 3.01 3.3971 0 -3 1 26.29 7.57 3.3904 3 -1 1 26.42 33.23 3.3736 1 2 1 26.80 2.09 3.3267 3 -2 1 26.92 2.07 3.3117 -2 3 0 27.02 3.14 3.3001 0 3 0 27.17 10.28 3.2824 -1 -2 2 27.24 1.53 3.2740 -3 2 0 27.58 60.60 3.2338 3 0 0 28.21 4.96 3.1629 2 -3 2 28.46 4.72 3.1366 -2 1 2 28.80 3.10 3.1003 3 0 1 28.96 1.86 3.0834 0 -3 2 29.31 16.12 3.0469 -2 -1 2 29.75 2.18 3.0030 -1 3 1 29.78 2.31 2.9998 3 -2 2 30.19 15.96 2.9601 3 -3 1 30.29 5.09 2.9505 -2 -2 1 30.97 8.90 2.8877 -3 2 1 30.98 7.29 2.8868 -1 -3 1 31.02 1.55 2.8834 2 -2 3 31.07 5.63 2.8785 0 3 1 31.07 1.81 2.8783 -1 0 3 31.34 1.26 2.8544 -3 3 0 31.51 24.61 2.8396 1 3 0 32.18 2.82 2.7819 -2 2 2 32.66 2.23 2.7417 1 -3 3 32.67 1.27 2.7408 1 -4 1 32.77 2.01 2.7332 0 1 3 33.05 6.33 2.7101 3 0 2 33.16 3.61 2.7016 -3 -1 1 33.49 2.82 2.6757 -1 -3 2 33.52 87.49 2.6736 2 -3 3 33.62 90.16 2.6656 -1 1 3 33.70 1.37 2.6597 -2 -2 2 34.15 13.80 2.6252 -1 4 0 34.53 1.71 2.5975 -2 4 0 34.65 4.04 2.5888 4 -2 1 34.92 21.00 2.5697 -4 1 0 34.95 1.49 2.5671 1 3 1 35.13 14.36 2.5542 -4 2 0 35.34 1.22 2.5397 -3 3 1 35.41 3.21 2.5352 3 -2 3 35.46 3.58 2.5317 -2 0 3 36.30 27.70 2.4750 0 4 0 36.33 8.76 2.4725 3 -1 3 36.34 8.52 2.4725 -2 -1 3 36.59 1.01 2.4560 4 -3 1 36.81 1.01 2.4418 3 -4 2 36.84 8.54 2.4397 3 -3 3 36.93 1.11 2.4338 4 -2 2 36.94 9.78 2.4336 -2 1 3 37.07 6.68 2.4254 4 0 0 37.36 3.34 2.4072 -3 4 0 37.47 4.17 2.4005 -4 1 1 37.69 4.34 2.3868 -4 3 0 37.73 1.48 2.3840 1 -1 4 37.88 2.14 2.3751 4 0 1 38.00 2.33 2.3680 4 -1 2 38.10 1.59 2.3618 3 1 2 38.14 2.58 2.3598 3 2 0 38.17 12.96 2.3576 2 -4 3 38.21 1.78 2.3555 1 -4 3 38.31 13.87 2.3494 -1 2 3 38.35 2.36 2.3473 0 2 3 38.52 5.24 2.3373 -1 -3 3 38.57 5.68 2.3343 -3 -2 1 38.61 4.45 2.3321 2 1 3 38.89 2.77 2.3160 -4 0 1 39.23 2.62 2.2966 2 -2 4 39.44 7.19 2.2848 -2 -2 3 39.48 6.67 2.2824 3 0 3 40.28 1.65 2.2389 -1 -1 4 40.42 2.86 2.2314 3 -4 3 40.53 1.73 2.2260 0 -4 3 40.56 1.94 2.2244 -2 2 3 40.61 8.36 2.2215 1 4 0 40.63 1.57 2.2208 4 -4 1 40.76 2.65 2.2138 2 3 1 41.06 1.01 2.1983 -1 -4 2 41.27 6.91 2.1876 4 1 0 41.27 4.39 2.1875 -4 3 1 41.43 1.22 2.1793 -3 4 1 41.48 3.59 2.1768 -3 3 2 41.72 3.48 2.1650 0 -3 4 42.13 4.71 2.1448 4 -3 3 42.21 2.18 2.1412 1 -5 2 42.22 5.03 2.1407 -3 1 3 42.59 2.11 2.1228 4 1 1 42.69 4.27 2.1180 2 0 4 42.96 1.80 2.1051 -2 5 0 43.37 2.09 2.0863 -1 5 0 44.13 1.84 2.0524 3 -1 4 44.37 7.04 2.0418 -5 1 0 44.41 2.93 2.0398 2 -5 3 44.57 3.19 2.0327 -1 3 3 44.65 1.13 2.0295 3 2 2 44.65 1.92 2.0293 -3 5 0 44.67 1.63 2.0285 4 -4 3 44.79 1.13 2.0233 -3 2 3 45.13 1.51 2.0089 5 -2 2 45.14 4.18 2.0086 1 -5 3 45.30 5.00 2.0019 0 3 3 45.39 1.04 1.9983 -3 -3 1 45.55 1.66 1.9914 3 3 0 45.73 1.63 1.9839 3 -5 3 45.76 2.06 1.9829 2 3 2 45.89 1.46 1.9774 -2 3 3 46.60 3.31 1.9489 2 4 0 46.71 1.71 1.9445 5 -1 2 47.07 3.49 1.9305 4 2 0 48.26 2.06 1.8856 -4 5 0 48.88 12.11 1.8634 5 -3 3 48.95 11.56 1.8607 -4 1 3 48.97 1.25 1.8600 4 -5 3 49.62 3.07 1.8374 1 2 4 49.84 1.08 1.8297 4 -4 4 50.07 2.75 1.8218 1 -5 4 50.42 2.36 1.8101 3 -5 4 50.52 1.77 1.8064 5 -4 3 50.64 1.90 1.8027 -4 2 3 50.72 5.04 1.7998 -2 -4 3 50.83 4.34 1.7962 3 2 3 50.99 10.93 1.7909 5 1 0 51.54 2.47 1.7731 -3 -3 3 51.61 2.23 1.7709 4 1 3 51.72 1.79 1.7674 -4 4 2 51.81 1.72 1.7645 2 -6 3 51.99 1.27 1.7588 -1 4 3 52.01 2.81 1.7582 -2 6 0 52.28 1.54 1.7497 -1 -5 3 52.29 1.38 1.7495 3 3 2 52.43 1.44 1.7453 2 3 3 52.68 1.64 1.7376 0 -5 4 52.87 2.98 1.7316 -3 6 0 53.08 6.16 1.7255 1 -6 3 53.22 1.10 1.7212 -3 -2 4 53.25 6.88 1.7202 0 4 3 53.69 1.49 1.7072 -1 3 4 53.81 1.08 1.7037 6 -3 2 53.84 1.92 1.7028 -6 3 0 53.86 5.32 1.7021 3 4 0 53.93 2.92 1.7000 0 -4 5 54.11 2.00 1.6949 4 3 0 54.23 2.37 1.6915 0 3 4 54.73 1.92 1.6772 4 -6 3 54.90 1.58 1.6722 -3 4 3 55.49 1.20 1.6558 -4 6 0 55.69 1.81 1.6505 -6 2 1 55.89 3.67 1.6452 2 5 0 56.19 3.69 1.6370 -6 4 0 56.29 1.14 1.6344 -2 1 5 56.58 1.23 1.6267 -4 0 4 56.61 4.44 1.6258 5 2 0 56.74 2.29 1.6225 6 -3 3 56.77 1.25 1.6217 2 1 5 56.81 1.62 1.6207 -5 1 3 56.94 1.25 1.6172 -1 -5 4 56.95 4.07 1.6169 6 0 0 57.45 34.60 1.6040 1 -2 6 57.65 7.78 1.5990 6 -4 3 57.75 8.42 1.5964 -5 2 3 57.88 6.99 1.5931 -3 -4 3 57.90 2.06 1.5927 -4 -1 4 57.98 7.05 1.5906 4 2 3 58.19 2.09 1.5853 -2 -5 3 58.24 1.52 1.5842 1 -3 6 58.26 2.54 1.5836 6 -5 2 58.31 1.80 1.5825 1 -1 6 58.33 1.43 1.5820 3 3 3 58.43 1.40 1.5795 3 2 4 59.41 1.20 1.5557 0 6 1 59.72 1.10 1.5484 2 -1 6 59.73 2.25 1.5482 -5 6 0 59.75 6.14 1.5477 -4 -3 3 59.81 6.31 1.5462 5 1 3 60.03 2.04 1.5411 1 6 0 60.09 11.97 1.5398 3 -7 3 60.09 1.54 1.5397 -6 5 0 60.14 11.64 1.5386 2 -7 3 60.17 3.65 1.5380 6 -5 3 60.28 11.22 1.5353 -2 5 3 60.30 4.31 1.5349 -5 3 3 60.33 11.42 1.5341 -1 5 3 60.90 1.35 1.5213 5 -3 5 61.43 1.01 1.5094 6 -3 4 61.65 2.06 1.5045 -2 7 0 62.11 2.67 1.4945 5 -6 4 62.15 3.26 1.4935 4 4 0 62.40 1.86 1.4882 -4 3 4 62.56 1.48 1.4847 0 -4 6 62.69 2.16 1.4820 2 0 6 64.18 1.50 1.4512 6 -6 3 64.34 2.12 1.4480 -5 4 3 64.45 1.05 1.4458 1 4 4 64.76 7.29 1.4396 -7 4 0 64.88 1.38 1.4371 5 -7 3 64.89 2.12 1.4370 4 -2 6 64.89 2.02 1.4369 -2 -2 6 65.07 1.61 1.4334 -4 5 3 65.35 2.53 1.4280 -3 -5 3 65.47 2.68 1.4256 4 3 3 65.54 2.03 1.4242 7 -3 3 65.61 2.03 1.4230 -6 1 3 65.85 1.01 1.4184 7 -4 3 65.94 1.03 1.4166 -6 2 3 66.62 1.33 1.4037 -2 -6 3 66.76 1.13 1.4012 7 -2 3 66.78 1.17 1.4009 3 4 3 66.79 1.21 1.4006 -6 0 3 66.92 1.38 1.3983 0 -5 6 67.03 1.51 1.3963 -1 7 1 67.10 1.55 1.3950 -5 7 0 67.10 1.79 1.3949 2 1 6 67.59 1.73 1.3859 7 0 0 67.84 2.72 1.3814 -7 5 0 68.44 1.94 1.3709 2 -6 6 68.68 1.13 1.3666 0 2 6 68.87 5.54 1.3633 -5 -3 3 68.93 5.33 1.3622 6 1 3 68.99 2.37 1.3612 5 -3 6 69.05 3.15 1.3601 -3 -1 6 69.10 1.36 1.3594 5 -4 6 69.22 1.79 1.3573 -3 0 6 69.76 5.15 1.3481 1 -6 6 70.00 4.41 1.3440 1 2 6 70.44 1.62 1.3368 4 -6 6 70.53 1.25 1.3352 1 7 0 70.68 2.13 1.3328 -2 2 6 71.62 3.73 1.3176 -3 8 0 71.94 2.33 1.3126 -2 8 0 72.33 1.22 1.3064 -7 6 0 72.82 4.54 1.2987 -4 8 0 73.13 1.12 1.2941 8 -2 1 73.14 1.53 1.2940 -3 -3 6 73.84 1.59 1.2834 2 0 7 73.84 1.08 1.2833 -3 -6 3 73.99 1.19 1.2811 4 4 3 74.26 4.14 1.2771 -8 4 0 74.42 1.66 1.2748 7 -1 4 75.47 1.18 1.2596 -6 -1 4 75.54 1.38 1.2586 4 -5 7 76.10 1.07 1.2508 -2 0 7 78.95 2.12 1.2127 8 0 0 78.96 1.28 1.2125 2 -9 2 79.66 2.72 1.2036 -6 8 0 80.34 2.13 1.1952 -4 -3 6 80.39 2.06 1.1945 6 -1 6 82.55 1.73 1.1687 -2 -6 6 82.78 2.26 1.1660 4 2 6 84.47 1.57 1.1470 7 -6 6 84.70 1.45 1.1444 -5 2 6 84.88 1.04 1.1424 -4 -4 6 84.99 1.05 1.1412 6 0 6 87.90 2.28 1.1108 2 8 0 88.26 1.04 1.1072 8 -8 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.