Robinsonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060970 Skowron A, Brown I D Acta Crystallographica C46 (1990) 527-731 Refinement of the structure of robinsonite, Pb4Sb6S13 CELL PARAMETERS: 23.9400 4.0100 24.5700 90.000 93.500 90.000 SPACE GROUP: I2/m ATOM X Y Z OCCUPANCY ISO(B) Sb 0.69010 0.50000 0.79830 0.590 1.579 Pb 0.69010 0.50000 0.79830 0.410 1.579 Sb 0.50530 0.50000 0.81170 0.150 2.132 Pb 0.50530 0.50000 0.81170 0.850 2.132 Sb 0.43650 0.00000 0.94380 0.920 2.053 Pb 0.43650 0.00000 0.94380 0.080 2.053 Sb 0.61720 0.00000 0.92280 0.840 2.132 Pb 0.61720 0.00000 0.92280 0.160 2.132 Sb 0.50680 0.50000 0.35270 0.840 1.974 Pb 0.50680 0.50000 0.35270 0.160 1.974 Sb 0.42060 0.50000 0.51140 0.760 2.685 Pb 0.42060 0.50000 0.51140 0.240 2.685 Sb 0.34310 0.50000 0.67060 0.730 2.290 Pb 0.34310 0.50000 0.67060 0.270 2.290 Pb 0.18110 0.00000 0.66270 1.000 2.527 Pb 0.26980 0.00000 0.52160 1.000 1.658 Sb 0.35590 0.00000 0.36940 0.120 3.000 Pb 0.35590 0.00000 0.36940 0.880 3.000 S 0.69210 0.50000 0.90880 1.000 1.184 S 0.52580 0.50000 0.92510 1.000 1.500 S 0.41990 0.00000 0.84440 1.000 0.947 S 0.59340 0.00000 0.82350 1.000 1.184 S 0.76270 0.00000 0.81320 1.000 1.579 S 0.36290 0.50000 0.95070 1.000 1.342 S 0.40900 0.50000 0.31010 1.000 1.421 S 0.32790 0.50000 0.45790 1.000 1.263 S 0.25090 0.50000 0.61080 1.000 1.026 S 0.30460 0.00000 0.72810 1.000 2.053 S 0.37820 0.00000 0.57660 1.000 1.500 S 0.45450 0.00000 0.43470 1.000 1.895 S 0.53350 0.00000 0.28960 1.000 2.448 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 21 +/- 3 +/- 22 MAX. ABS. INTENSITY / VOLUME**2: 25.60744777 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.32 2.63 16.6151 1 0 1 7.40 2.69 11.9477 2 0 0 10.65 4.41 8.3075 2 0 2 11.22 1.20 7.8834 -1 0 3 11.65 13.06 7.5939 1 0 3 11.89 11.91 7.4432 3 0 1 14.45 13.91 6.1310 0 0 4 15.05 1.47 5.8873 -3 0 3 15.84 2.03 5.5953 -2 0 4 16.00 11.65 5.5384 3 0 3 16.10 5.40 5.5044 -4 0 2 16.65 2.74 5.3243 2 0 4 16.90 1.68 5.2458 4 0 2 20.11 20.14 4.4155 -4 0 4 20.68 2.99 4.2952 -3 0 5 21.39 5.05 4.1538 4 0 4 21.74 66.53 4.0874 0 0 6 22.11 63.15 4.0202 5 0 3 22.32 19.69 3.9826 6 0 0 22.47 1.63 3.9574 0 1 1 22.48 19.98 3.9547 1 1 0 22.56 25.39 3.9417 -2 0 6 23.06 68.65 3.8576 -6 0 2 23.43 6.55 3.7970 2 0 6 23.57 30.19 3.7750 -1 1 2 23.61 9.44 3.7678 -2 1 1 23.71 10.81 3.7527 1 1 2 23.75 100.00 3.7457 2 1 1 23.91 52.79 3.7216 6 0 2 24.73 17.48 3.6002 0 1 3 25.21 41.24 3.5324 -5 0 5 25.47 2.58 3.4972 -1 0 7 25.65 33.27 3.4736 -4 0 6 25.65 2.26 3.4730 -2 1 3 25.92 10.39 3.4370 -6 0 4 25.93 90.65 3.4364 1 0 7 26.04 28.29 3.4218 2 1 3 26.11 16.73 3.4129 3 1 2 26.14 3.40 3.4096 -7 0 1 26.58 3.04 3.3532 7 0 1 26.70 12.22 3.3387 -1 1 4 26.90 1.14 3.3142 -4 1 1 26.95 2.60 3.3081 1 1 4 27.15 32.40 3.2843 4 1 1 27.17 1.74 3.2816 -3 0 7 27.18 1.56 3.2813 4 0 6 27.44 45.64 3.2504 6 0 4 27.70 21.05 3.2207 -7 0 3 28.51 8.95 3.1303 -3 1 4 28.60 1.17 3.1208 -4 1 3 28.76 11.06 3.1045 0 1 5 28.95 25.58 3.0838 7 0 3 29.07 77.15 3.0719 5 1 0 29.13 14.55 3.0655 0 0 8 29.31 15.82 3.0475 4 1 3 29.45 44.60 3.0334 -2 1 5 29.70 27.45 3.0077 -5 1 2 30.02 10.56 2.9769 2 1 5 30.27 23.18 2.9526 5 1 2 30.36 1.87 2.9437 -8 0 2 30.36 4.59 2.9437 -6 0 6 30.55 17.44 2.9266 2 0 8 30.71 3.17 2.9116 -5 0 7 31.31 85.07 2.8566 -1 1 6 31.64 16.53 2.8279 1 1 6 31.97 94.00 2.7993 -4 1 5 31.99 4.04 2.7976 -4 0 8 32.04 58.29 2.7934 6 1 1 32.07 93.17 2.7906 -5 1 4 32.33 6.47 2.7692 6 0 6 32.79 6.03 2.7312 -3 1 6 32.87 29.92 2.7249 7 0 5 33.03 1.03 2.7122 4 1 5 33.09 35.32 2.7071 -6 1 3 33.13 3.23 2.7043 5 1 4 33.32 30.41 2.6889 1 0 9 33.67 1.88 2.6622 4 0 8 33.73 1.44 2.6570 -9 0 1 34.01 3.56 2.6357 6 1 3 34.19 18.10 2.6229 8 0 4 34.47 11.60 2.6016 -2 1 7 34.51 8.00 2.5993 7 1 0 34.89 6.81 2.5717 -9 0 3 34.95 9.19 2.5672 -7 1 2 35.17 14.81 2.5517 2 1 7 35.46 1.02 2.5313 3 0 9 35.64 4.77 2.5192 7 1 2 35.86 2.48 2.5042 -6 0 8 36.60 14.38 2.4555 -4 1 7 36.92 1.72 2.4348 -1 1 8 36.96 9.88 2.4319 -5 0 9 37.29 8.60 2.4111 1 1 8 37.30 5.09 2.4107 5 1 6 37.41 14.37 2.4039 6 1 5 37.55 15.23 2.3955 -8 1 1 37.90 2.52 2.3740 2 0 10 37.91 2.21 2.3736 7 0 7 37.91 3.60 2.3735 4 1 7 37.92 1.97 2.3729 8 1 1 37.92 16.94 2.3728 -10 0 2 38.11 2.36 2.3612 -3 1 8 38.12 2.98 2.3606 6 0 8 38.23 3.58 2.3541 7 1 4 38.65 23.33 2.3298 -8 1 3 39.04 2.89 2.3073 5 0 9 39.20 54.29 2.2980 3 1 8 39.57 1.12 2.2774 9 0 5 39.73 7.72 2.2690 8 1 3 40.00 4.31 2.2538 0 1 9 40.12 7.70 2.2476 -6 1 7 40.35 2.04 2.2354 -2 1 9 40.61 1.38 2.2215 4 0 10 40.76 1.39 2.2138 9 1 0 40.76 16.23 2.2138 -5 1 8 40.88 2.49 2.2077 -8 0 8 40.88 5.55 2.2074 1 0 11 41.06 13.55 2.1982 -9 1 2 41.10 1.21 2.1960 -7 0 9 41.12 1.16 2.1952 -8 1 5 41.13 3.97 2.1946 2 1 9 41.38 1.97 2.1818 10 0 4 41.40 1.07 2.1811 -9 0 7 41.98 8.82 2.1523 11 0 1 42.05 18.22 2.1486 7 1 6 42.07 17.41 2.1476 -6 0 10 42.13 1.13 2.1448 -4 1 9 42.40 12.11 2.1320 -11 0 3 42.47 23.34 2.1285 5 1 8 42.71 1.32 2.1169 -9 1 4 42.82 9.00 2.1121 8 1 5 43.62 4.24 2.0748 1 1 10 43.74 18.89 2.0694 -5 0 11 43.75 2.53 2.0689 7 0 9 43.77 2.28 2.0683 11 0 3 44.03 3.04 2.0565 9 0 7 44.18 2.80 2.0499 -3 1 10 44.20 10.66 2.0491 9 1 4 44.52 2.37 2.0352 -2 0 12 44.56 3.91 2.0336 6 0 10 44.65 2.60 2.0296 -7 1 8 44.77 3.56 2.0241 -8 1 7 45.10 2.19 2.0101 10 0 6 45.23 80.56 2.0050 0 2 0 45.39 6.25 1.9981 3 1 10 45.48 3.39 1.9943 2 0 12 45.55 4.71 1.9913 12 0 0 45.60 5.87 1.9895 -9 1 6 45.71 5.60 1.9848 -12 0 2 46.16 6.48 1.9667 10 1 3 46.26 1.07 1.9624 -9 0 9 46.45 5.51 1.9548 -8 0 10 46.47 2.22 1.9543 -5 1 10 46.75 5.52 1.9430 -10 0 8 46.76 5.94 1.9428 11 0 5 46.86 12.13 1.9386 7 1 8 47.09 9.18 1.9300 -10 1 5 47.61 43.46 1.9100 11 1 0 47.69 11.70 1.9071 2 1 11 47.71 12.29 1.9064 9 1 6 47.80 2.76 1.9029 -11 1 2 47.91 1.33 1.8989 -11 0 7 48.15 2.70 1.8897 -1 0 13 48.27 1.25 1.8853 3 2 3 48.35 45.24 1.8823 -4 1 11 48.39 8.00 1.8809 5 1 10 48.64 1.52 1.8721 11 1 2 48.65 9.94 1.8717 1 0 13 48.83 1.66 1.8651 -6 0 12 48.93 6.58 1.8614 -3 0 13 49.00 1.82 1.8592 10 1 5 49.20 1.03 1.8520 -11 1 4 49.36 1.05 1.8461 9 0 9 49.41 4.59 1.8444 -8 1 9 49.50 3.97 1.8414 -13 0 1 49.51 2.08 1.8411 8 0 10 49.55 2.33 1.8397 -9 1 8 49.69 8.12 1.8348 -12 0 6 49.96 2.90 1.8256 -4 2 4 49.98 7.93 1.8247 13 0 1 50.03 1.87 1.8231 -1 1 12 50.22 17.96 1.8165 7 0 11 50.33 17.93 1.8131 -10 1 7 50.72 11.27 1.8001 0 2 6 50.79 2.17 1.7977 11 0 7 50.83 2.01 1.7964 11 1 4 50.83 1.16 1.7964 -3 1 12 50.89 11.39 1.7942 5 2 3 50.95 4.45 1.7925 -5 0 13 51.00 3.41 1.7909 6 2 0 51.11 4.57 1.7871 -2 2 6 51.15 4.90 1.7859 -12 1 1 51.36 12.84 1.7791 -6 2 2 51.55 1.15 1.7730 2 2 6 51.73 5.90 1.7672 -11 1 6 51.76 3.62 1.7662 -10 0 10 51.79 10.50 1.7651 6 2 2 51.87 1.26 1.7627 -12 1 3 51.92 5.01 1.7611 -9 0 11 52.05 1.89 1.7569 8 1 9 52.06 5.70 1.7568 -13 0 5 52.32 7.43 1.7486 12 0 6 52.47 6.07 1.7438 7 1 10 52.48 9.34 1.7437 -5 2 5 52.71 7.85 1.7365 -4 2 6 52.82 6.28 1.7332 -5 1 12 52.86 2.38 1.7319 -6 2 4 52.87 20.45 1.7318 1 2 7 53.16 1.39 1.7230 12 1 3 53.31 2.83 1.7185 -12 0 8 53.32 4.67 1.7182 2 0 14 53.44 6.66 1.7145 6 1 11 53.62 1.94 1.7094 -4 0 14 53.70 3.24 1.7070 0 1 13 53.71 10.88 1.7065 6 2 4 53.86 5.50 1.7021 -7 2 3 54.08 7.34 1.6959 11 1 6 54.54 3.52 1.6825 -10 1 9 54.60 6.16 1.6809 7 2 3 54.70 3.77 1.6780 0 2 8 54.74 7.01 1.6769 2 1 13 54.98 4.26 1.6702 -13 0 7 55.45 1.26 1.6571 -6 2 6 55.56 4.81 1.6541 2 2 8 55.70 1.52 1.6502 11 0 9 55.80 1.13 1.6474 12 1 5 55.95 1.35 1.6435 13 1 2 56.46 1.13 1.6297 -4 2 8 56.63 2.45 1.6252 12 0 8 56.68 2.21 1.6240 6 2 6 57.03 9.42 1.6149 7 2 5 57.31 1.74 1.6077 -1 1 14 57.32 10.07 1.6074 1 2 9 57.39 1.06 1.6056 -11 0 11 57.52 1.15 1.6022 -10 0 12 57.78 9.16 1.5957 1 1 14 57.89 5.85 1.5929 8 2 4 58.27 1.07 1.5834 15 0 1 58.36 2.45 1.5812 -9 2 3 58.54 1.68 1.5767 -5 0 15 58.76 1.45 1.5715 7 1 12 59.02 1.03 1.5651 -6 2 8 59.36 3.38 1.5568 3 1 14 59.42 3.60 1.5554 12 1 7 59.78 3.68 1.5470 -5 2 9 59.95 4.53 1.5430 -15 0 5 60.00 1.19 1.5419 14 0 6 60.14 1.50 1.5385 6 1 13 60.44 1.02 1.5318 2 2 10 60.45 1.08 1.5315 -14 0 8 60.45 6.88 1.5315 -10 2 2 60.59 1.22 1.5282 6 2 8 60.92 2.40 1.5207 -14 1 5 61.01 1.65 1.5186 -8 1 13 61.25 1.17 1.5134 5 2 9 61.46 3.98 1.5087 2 0 16 62.15 1.57 1.4935 16 0 0 62.58 1.13 1.4843 -8 2 8 62.59 2.37 1.4842 1 2 11 62.67 1.13 1.4824 13 0 9 62.79 3.34 1.4798 -15 1 2 63.16 4.18 1.4721 10 1 11 63.17 1.96 1.4718 -12 0 12 63.29 1.96 1.4695 -11 0 13 63.40 4.24 1.4671 11 2 1 63.47 7.64 1.4656 -6 2 10 63.50 5.37 1.4649 9 1 12 63.71 1.08 1.4607 -6 0 16 63.72 5.33 1.4606 -11 2 3 63.75 3.45 1.4600 15 1 2 63.84 2.75 1.4581 -15 1 4 63.93 1.71 1.4562 12 1 9 64.04 4.70 1.4540 14 0 8 64.33 2.32 1.4482 4 1 15 64.34 2.74 1.4480 8 1 13 64.61 1.67 1.4425 -6 1 15 64.74 9.08 1.4400 -5 2 11 64.75 1.19 1.4398 7 2 9 64.76 1.02 1.4396 11 2 3 64.96 1.54 1.4356 9 2 7 65.00 1.45 1.4347 1 0 17 65.04 2.32 1.4341 13 1 8 65.19 1.37 1.4311 16 0 4 65.33 1.12 1.4283 -2 2 12 65.36 1.97 1.4277 6 2 10 65.41 11.43 1.4268 -10 1 13 65.64 2.70 1.4223 7 1 14 65.79 1.12 1.4196 10 2 6 65.87 3.33 1.4180 -15 1 6 65.87 1.39 1.4179 15 0 7 66.08 1.75 1.4139 2 2 12 66.14 2.40 1.4129 12 2 0 66.26 2.87 1.4106 -12 2 2 66.56 1.30 1.4050 -5 0 17 66.58 2.29 1.4045 3 0 17 66.84 2.85 1.3997 -8 2 10 66.89 1.44 1.3988 -8 0 16 67.08 1.61 1.3954 3 1 16 67.08 3.09 1.3953 -10 2 8 67.08 3.28 1.3952 11 2 5 67.22 1.52 1.3928 -16 1 3 67.41 1.72 1.3893 6 1 15 68.19 1.47 1.3752 -1 2 13 68.41 2.19 1.3714 17 0 3 68.59 5.51 1.3682 1 2 13 68.68 3.46 1.3666 -16 1 5 68.69 5.23 1.3665 16 1 3 68.82 3.79 1.3641 -3 2 13 68.84 1.09 1.3638 -15 1 8 69.21 1.76 1.3575 -2 1 17 69.24 2.25 1.3570 12 1 11 69.28 2.32 1.3562 -13 2 1 69.29 1.18 1.3561 8 2 10 69.41 1.57 1.3541 10 1 13 69.44 4.49 1.3536 -12 2 6 69.68 4.41 1.3495 13 2 1 69.76 3.11 1.3480 -7 1 16 69.87 10.29 1.3462 7 2 11 70.22 1.58 1.3404 -4 1 17 70.33 1.22 1.3385 11 2 7 70.47 2.53 1.3363 -5 2 13 71.04 7.30 1.3270 -17 1 2 71.10 1.92 1.3260 16 1 5 71.10 2.83 1.3259 2 3 1 71.14 2.07 1.3253 -10 2 10 71.27 3.15 1.3232 -9 2 11 71.39 3.47 1.3213 -13 2 5 71.60 4.55 1.3178 12 2 6 71.92 1.63 1.3129 -10 1 15 71.96 1.54 1.3122 -17 1 4 72.05 1.28 1.3107 17 1 2 72.26 1.11 1.3076 4 1 17 72.43 1.80 1.3048 -12 2 8 72.44 2.82 1.3047 2 2 14 72.45 1.41 1.3045 15 1 8 72.64 1.19 1.3017 4 3 1 72.69 1.18 1.3008 -4 2 14 72.71 3.01 1.3005 -15 1 10 73.19 1.25 1.2931 -1 0 19 73.31 6.00 1.2913 -9 1 16 73.58 3.35 1.2873 5 3 0 73.62 2.02 1.2866 -3 0 19 73.72 6.26 1.2852 -3 1 18 73.75 1.07 1.2846 1 0 19 73.77 1.97 1.2844 -2 3 5 73.85 2.70 1.2833 -13 2 7 73.90 1.38 1.2824 -5 3 2 73.98 1.61 1.2813 17 1 4 74.20 1.13 1.2780 5 3 2 74.26 4.30 1.2771 12 0 14 74.41 1.62 1.2749 -16 1 9 74.75 3.95 1.2699 -1 3 6 75.11 4.76 1.2648 -4 3 5 75.15 2.73 1.2642 6 3 1 75.17 4.47 1.2640 -5 3 4 75.24 2.76 1.2629 6 1 17 75.27 1.71 1.2625 12 2 8 75.30 1.54 1.2620 12 1 13 75.46 2.11 1.2598 13 1 12 75.73 2.08 1.2559 -6 3 3 75.83 1.77 1.2546 -19 0 3 76.75 3.36 1.2418 -14 1 13 76.82 2.23 1.2409 17 1 6 76.93 1.26 1.2394 -5 2 15 78.16 3.28 1.2228 -15 2 5 78.29 1.05 1.2212 6 3 5 78.38 1.03 1.2201 -8 3 1 78.57 1.75 1.2175 -4 1 19 78.60 5.42 1.2171 -16 1 11 78.61 3.93 1.2170 16 1 9 78.76 2.31 1.2151 2 1 19 79.00 2.18 1.2120 8 0 18 79.07 1.79 1.2111 -8 3 3 79.42 4.17 1.2066 3 3 8 79.51 3.05 1.2055 2 2 16 79.64 1.54 1.2039 18 1 5 80.07 1.05 1.1985 -18 0 10 80.13 1.22 1.1977 16 2 0 80.25 2.16 1.1962 -20 0 2 80.27 1.06 1.1959 -17 1 10 80.44 1.36 1.1939 -5 3 8 80.64 1.11 1.1914 -9 3 2 80.78 1.15 1.1897 -9 0 19 81.05 1.48 1.1865 -12 2 12 81.15 1.47 1.1852 -11 2 13 81.31 1.89 1.1834 7 3 6 81.59 2.23 1.1800 5 3 8 81.83 3.68 1.1771 14 2 8 82.43 1.74 1.1700 -3 1 20 82.49 1.42 1.1694 -19 0 9 82.71 1.13 1.1668 1 2 17 82.79 1.05 1.1659 9 3 4 82.88 1.14 1.1648 16 2 4 82.90 1.41 1.1646 18 1 7 83.35 1.08 1.1595 20 0 4 83.51 1.12 1.1577 15 2 7 84.16 1.94 1.1504 3 2 17 84.44 1.16 1.1472 -8 2 16 84.70 1.18 1.1444 7 3 8 84.81 1.12 1.1431 -17 1 12 85.25 4.94 1.1384 11 3 0 85.31 1.39 1.1378 2 3 11 85.32 1.38 1.1376 9 3 6 85.80 5.33 1.1325 -4 3 11 85.85 1.90 1.1319 17 2 3 87.30 2.26 1.1168 -10 3 7 89.34 1.96 1.0966 -9 1 20 89.40 3.02 1.0960 -21 1 2 89.75 1.09 1.0926 6 3 11 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.