Vladimirite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100075 Yang H, Evans S H, Downs R T, Jenkins R A The Canadian Mineralogist 49 (2011) 1055-1064 The crystal structure of vladimirite, with a revised chemical formula, Ca4(AsO4)2(AsO3OH)*4H2O Note: Sample R080001 Locality: Corbriza mine, Copiapo, Chile _database_code_amcsd 0018559 CELL PARAMETERS: 5.8279 10.1802 22.8940 90.000 96.943 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.67088 0.72608 0.00248 1.000 0.705 Ca 0.00529 0.85202 0.14095 1.000 0.702 Ca 0.88886 0.32106 0.10693 1.000 0.885 Ca 0.43349 0.36413 0.24541 1.000 0.796 As 0.86863 0.54832 0.21400 1.000 0.576 As 0.54073 0.00136 0.09702 1.000 0.588 As 0.23069 0.58485 0.04961 1.000 0.565 O 0.85658 0.71403 0.21263 1.000 0.808 O 0.13252 0.49711 0.20182 1.000 1.094 O 0.67395 0.48099 0.16103 1.000 1.127 O 0.79234 0.49182 0.27806 1.000 0.901 O 0.54373 0.16439 0.08186 1.000 0.767 O 0.26566 0.95039 0.08639 1.000 0.998 O 0.66445 0.97783 0.16753 1.000 0.918 O 0.71454 0.91481 0.05847 1.000 0.946 O 0.69988 0.38575 0.01794 1.000 1.002 O 0.01310 0.67449 0.06963 1.000 0.933 O 0.19683 0.42550 0.06268 1.000 0.951 O 0.48805 0.63941 0.08875 1.000 0.728 O 0.02292 0.15298 0.04195 1.000 1.063 O 0.25242 0.22770 0.16284 1.000 1.036 O 0.76927 0.22847 0.19861 1.000 1.120 O 0.65734 0.22946 0.31531 1.000 0.973 H -0.06777 0.14716 0.01838 1.000 2.369 H 0.07965 0.07778 0.05729 1.000 2.369 H 0.22120 0.15586 0.17657 1.000 2.369 H 0.32656 0.22304 0.14200 1.000 2.369 H 0.74762 0.15182 0.19028 1.000 2.369 H 0.87710 0.23515 0.22272 1.000 2.369 H 0.71229 0.17020 0.30609 1.000 2.369 H 0.59319 0.21274 0.34230 1.000 2.369 H 0.56958 0.55717 0.12278 1.000 2.369 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 9 +/- 20 MAX. ABS. INTENSITY / VOLUME**2: 7.974950115 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.78 2.96 11.3631 0 0 2 9.52 9.80 9.2907 0 1 1 11.67 9.99 7.5823 0 1 2 14.58 8.45 6.0774 0 1 3 15.60 1.12 5.6815 0 0 4 16.33 13.76 5.4276 -1 0 2 17.42 25.67 5.0901 0 2 0 17.66 13.92 5.0236 -1 1 1 18.03 3.67 4.9206 1 0 2 18.46 42.25 4.8055 1 1 1 19.11 3.97 4.6453 0 2 2 20.04 5.45 4.4302 1 1 2 20.14 15.31 4.4092 -1 1 3 20.54 23.11 4.3233 -1 0 4 21.03 2.05 4.2249 0 2 3 21.41 88.63 4.1503 0 1 5 22.22 68.06 4.0009 1 1 3 22.34 2.37 3.9793 -1 1 4 23.23 9.07 3.8288 1 0 4 23.28 5.26 3.8215 1 2 0 23.29 8.71 3.8188 -1 2 1 23.47 1.38 3.7912 0 2 4 23.49 18.44 3.7877 0 0 6 23.92 25.37 3.7203 1 2 1 23.97 12.21 3.7128 -1 2 2 24.84 20.85 3.5837 1 1 4 24.99 1.29 3.5637 -1 1 5 25.09 7.38 3.5499 0 1 6 25.17 4.97 3.5378 1 2 2 25.25 58.65 3.5271 -1 2 3 26.29 18.60 3.3903 0 2 5 26.52 10.54 3.3605 -1 0 6 26.56 15.56 3.3562 0 3 1 26.96 5.43 3.3074 1 2 3 27.06 100.00 3.2951 -1 2 4 27.43 22.57 3.2515 0 3 2 27.80 21.33 3.2087 1 1 5 27.96 4.56 3.1912 -1 1 6 28.83 3.65 3.0969 0 3 3 28.86 11.92 3.0931 0 1 7 29.19 4.52 3.0598 1 2 4 29.31 39.59 3.0473 -1 2 5 29.39 25.60 3.0387 0 2 6 30.54 2.51 2.9270 1 3 0 30.55 4.37 2.9258 -1 3 1 31.04 17.80 2.8808 1 3 1 31.08 16.71 2.8773 -1 3 2 31.18 6.82 2.8685 -1 1 7 31.49 2.56 2.8408 0 0 8 31.77 8.14 2.8163 1 2 5 31.91 13.38 2.8045 -1 2 6 31.95 75.01 2.8014 -2 1 1 32.04 38.23 2.7935 1 3 2 32.17 1.89 2.7824 2 1 0 32.22 1.18 2.7783 -2 1 2 32.72 17.09 2.7372 0 2 7 32.86 1.24 2.7255 2 0 2 32.94 20.63 2.7192 0 3 5 33.42 1.08 2.6814 -1 0 8 33.49 18.84 2.6758 1 3 3 33.57 5.80 2.6693 -1 3 4 34.05 6.19 2.6328 2 1 2 34.19 5.59 2.6222 -2 1 4 34.42 38.96 2.6058 1 1 7 34.59 3.98 2.5930 -1 1 8 35.26 1.62 2.5450 0 4 0 35.49 2.33 2.5292 0 4 1 35.50 5.49 2.5288 -2 2 1 35.52 6.20 2.5274 0 3 6 35.65 4.06 2.5188 2 1 3 35.75 5.96 2.5118 -2 2 2 36.17 5.40 2.4835 0 4 2 36.21 6.79 2.4806 0 2 8 36.52 25.32 2.4603 2 0 4 36.74 10.29 2.4459 -2 0 6 36.90 9.66 2.4361 1 0 8 37.43 9.08 2.4028 2 2 2 37.55 2.17 2.3951 1 3 5 37.61 3.45 2.3914 2 1 4 37.76 2.55 2.3822 1 2 7 37.83 2.51 2.3782 -2 1 6 37.93 1.76 2.3724 -1 2 8 37.98 2.65 2.3692 1 1 8 38.16 8.11 2.3583 -1 1 9 38.37 1.07 2.3459 0 3 7 38.65 3.76 2.3296 1 4 0 38.90 4.82 2.3151 2 2 3 39.06 10.19 2.3061 1 4 1 39.07 6.54 2.3055 -2 2 5 39.09 13.50 2.3043 -1 4 2 39.66 1.54 2.2726 0 0 10 39.85 7.12 2.2621 0 2 9 39.88 2.52 2.2606 1 4 2 39.91 4.26 2.2590 2 1 5 39.93 4.33 2.2578 -1 4 3 40.07 3.50 2.2504 1 3 6 40.16 5.94 2.2457 -2 1 7 40.73 1.76 2.2151 2 2 4 40.87 4.72 2.2080 -1 0 10 41.00 2.18 2.2013 2 3 0 41.04 1.20 2.1993 -2 3 2 41.09 8.31 2.1968 1 4 3 41.16 6.85 2.1932 -1 4 4 41.25 10.34 2.1887 -1 2 9 41.51 2.31 2.1755 2 0 6 41.68 2.60 2.1672 1 1 9 41.79 18.57 2.1616 -2 0 8 42.49 3.40 2.1275 2 1 6 42.54 2.25 2.1250 2 3 2 42.66 12.62 2.1195 1 4 4 42.75 1.86 2.1154 -1 4 5 42.76 3.74 2.1145 -2 1 8 42.81 2.17 2.1125 0 4 6 42.89 2.38 2.1086 2 2 5 43.12 1.36 2.0978 -2 2 7 44.02 2.65 2.0568 -2 3 5 44.56 3.19 2.0334 1 2 9 44.66 2.61 2.0289 -1 4 6 44.69 3.30 2.0279 0 5 1 44.74 5.60 2.0258 0 3 9 44.76 8.61 2.0247 0 1 11 45.32 3.28 2.0009 2 1 7 45.33 2.12 2.0005 2 2 6 45.54 4.22 1.9919 2 3 4 45.59 1.77 1.9896 -2 2 8 45.62 2.49 1.9885 -2 1 9 45.73 2.39 1.9842 -2 3 6 46.01 1.72 1.9726 -1 3 9 46.88 1.59 1.9379 -1 4 7 47.13 1.14 1.9284 3 0 0 47.33 1.19 1.9206 1 5 0 47.43 4.20 1.9168 -2 4 1 47.52 3.19 1.9134 2 3 5 47.63 6.80 1.9094 -2 4 2 47.68 5.89 1.9073 1 5 1 47.74 1.06 1.9052 -2 3 7 47.95 1.77 1.8972 -3 0 4 48.18 2.46 1.8888 -2 4 3 48.32 3.75 1.8836 -2 2 9 48.38 4.07 1.8814 2 1 8 48.43 4.57 1.8797 -1 5 3 48.75 18.83 1.8679 -1 0 12 48.83 3.65 1.8651 -3 1 4 48.85 10.02 1.8644 3 0 2 48.92 2.79 1.8619 0 1 12 48.97 1.95 1.8602 2 4 2 49.02 2.02 1.8581 0 5 5 49.07 1.36 1.8566 1 3 9 49.23 4.43 1.8507 -1 3 10 49.42 9.24 1.8442 1 1 11 49.72 2.26 1.8339 3 1 2 49.79 4.78 1.8315 2 3 6 49.90 5.44 1.8276 -3 1 5 50.30 1.11 1.8139 -2 4 5 50.33 2.73 1.8130 -3 2 2 50.44 5.45 1.8092 -3 0 6 50.62 7.11 1.8033 3 2 0 50.87 12.13 1.7951 -1 5 5 50.92 7.36 1.7934 0 5 6 50.94 1.16 1.7925 0 4 9 51.27 2.41 1.7819 -2 2 10 51.27 4.04 1.7818 3 2 1 51.29 2.08 1.7813 -3 1 6 51.40 2.27 1.7777 -3 2 4 51.49 1.45 1.7750 0 2 12 51.81 8.43 1.7647 0 3 11 51.84 5.84 1.7635 -2 4 6 51.97 1.03 1.7596 1 2 11 52.10 2.13 1.7553 -1 4 9 52.31 2.81 1.7488 2 3 7 52.43 1.74 1.7452 -3 2 5 52.55 2.73 1.7414 -1 5 6 52.64 3.10 1.7388 1 0 12 52.71 2.94 1.7366 3 1 4 52.99 1.14 1.7282 -3 1 7 53.09 1.75 1.7249 0 5 7 53.46 7.03 1.7140 1 1 12 53.48 4.26 1.7132 2 4 5 53.68 2.29 1.7074 -2 4 7 54.10 15.07 1.6951 0 4 10 54.10 2.92 1.6950 2 2 9 54.16 3.17 1.6935 -3 0 8 54.21 3.97 1.6920 0 6 1 54.26 3.30 1.6905 2 0 10 54.53 2.56 1.6829 -1 5 7 54.62 1.14 1.6803 -2 0 12 54.70 1.10 1.6781 0 6 2 54.75 4.87 1.6766 3 3 0 54.82 1.07 1.6745 -3 3 3 54.91 3.94 1.6721 1 4 9 55.17 2.39 1.6649 2 5 0 55.20 9.18 1.6640 -2 5 2 55.37 3.54 1.6593 -2 3 10 55.42 1.66 1.6580 -3 2 7 55.42 1.04 1.6578 -2 1 12 55.49 1.18 1.6560 -3 3 4 55.50 4.29 1.6557 0 6 3 55.53 2.38 1.6549 0 5 8 55.57 1.58 1.6537 0 3 12 55.59 2.98 1.6534 0 2 13 55.80 1.36 1.6476 -2 4 8 56.07 7.05 1.6402 3 0 6 56.08 1.27 1.6400 -1 2 13 56.41 1.11 1.6312 2 5 2 56.47 6.61 1.6296 -3 3 5 56.53 1.92 1.6279 -1 6 1 56.61 6.18 1.6258 0 6 4 56.86 1.57 1.6194 -1 6 2 57.44 8.70 1.6043 2 2 10 57.45 1.77 1.6040 0 4 11 57.45 2.00 1.6040 1 6 2 57.49 2.72 1.6029 2 5 3 57.54 5.23 1.6018 3 3 3 57.75 2.68 1.5965 -3 3 6 57.78 4.04 1.5956 -2 2 12 57.82 1.89 1.5946 -1 1 14 58.07 1.20 1.5885 2 3 9 58.17 2.31 1.5858 -2 4 9 58.23 1.79 1.5845 -1 4 11 58.38 3.74 1.5808 -2 3 11 58.43 1.63 1.5794 -1 6 4 58.67 1.67 1.5735 2 1 11 58.95 1.77 1.5668 -3 0 10 59.14 2.58 1.5622 1 5 8 59.18 1.75 1.5611 3 2 6 59.32 6.08 1.5578 3 1 7 59.60 2.76 1.5512 1 6 4 59.71 1.34 1.5485 -3 1 10 59.72 1.84 1.5484 0 6 6 59.92 1.54 1.5438 1 2 13 59.95 1.20 1.5430 -1 3 13 60.54 1.13 1.5294 2 5 5 60.79 4.14 1.5237 3 4 1 60.87 1.53 1.5219 3 3 5 61.11 2.55 1.5165 1 6 5 61.11 1.06 1.5165 0 5 10 61.13 4.43 1.5160 1 0 14 61.19 1.94 1.5146 -1 6 6 61.26 1.21 1.5131 2 3 10 61.32 1.34 1.5118 -2 2 13 61.67 1.01 1.5040 3 4 2 61.86 3.03 1.4999 1 5 9 61.88 1.08 1.4995 1 1 14 61.92 1.24 1.4986 0 1 15 61.97 2.30 1.4974 -3 2 10 62.00 3.01 1.4968 -1 5 10 62.10 7.65 1.4947 -1 1 15 62.45 2.08 1.4871 -3 1 11 62.83 1.01 1.4790 -2 1 14 62.89 1.54 1.4777 1 6 6 63.04 1.39 1.4746 -3 4 6 63.34 1.65 1.4683 2 4 9 63.57 10.73 1.4635 2 6 0 63.60 3.83 1.4629 -2 6 2 63.89 2.60 1.4569 -4 0 2 63.91 1.85 1.4567 0 6 8 64.06 1.58 1.4536 -2 6 3 64.09 4.62 1.4529 1 2 14 64.17 4.88 1.4513 0 7 1 64.23 1.14 1.4501 3 2 8 64.53 1.38 1.4440 -3 4 7 64.62 2.76 1.4422 -4 1 2 64.65 2.04 1.4417 -3 2 11 64.69 1.48 1.4410 0 4 13 64.72 1.35 1.4404 2 6 2 64.74 1.41 1.4399 -4 1 1 64.80 1.75 1.4387 -2 6 4 64.94 1.37 1.4359 1 6 7 64.96 2.25 1.4357 -1 5 11 65.26 1.74 1.4296 -4 1 4 65.63 1.36 1.4225 -3 3 10 65.72 1.42 1.4208 2 6 3 65.83 1.09 1.4186 -2 6 5 66.10 1.25 1.4135 4 0 2 66.27 1.63 1.4103 1 1 15 66.35 1.92 1.4089 0 7 4 66.55 2.48 1.4050 -3 5 1 66.79 2.60 1.4007 -4 2 2 66.88 2.52 1.3989 -3 5 3 66.96 2.16 1.3975 -4 2 3 67.73 2.62 1.3834 0 3 15 67.96 1.34 1.3793 1 7 3 68.08 6.74 1.3772 4 1 3 68.36 1.57 1.3722 -4 1 7 68.58 4.83 1.3684 -3 1 13 68.60 3.34 1.3681 0 2 16 68.60 3.67 1.3680 -2 3 14 68.72 3.03 1.3659 -2 6 7 68.91 1.94 1.3626 -2 2 15 68.95 1.31 1.3619 4 2 2 69.09 1.54 1.3596 0 6 10 69.09 1.19 1.3595 1 7 4 69.15 1.82 1.3584 -1 7 5 69.18 2.28 1.3580 -4 2 6 69.24 1.78 1.3569 -4 0 8 69.79 2.38 1.3476 1 6 9 69.79 2.85 1.3476 2 5 9 70.07 4.05 1.3428 -2 5 11 70.37 1.43 1.3379 2 6 6 70.57 1.10 1.3347 -2 6 8 71.44 2.31 1.3205 3 1 11 71.79 2.70 1.3149 -4 1 9 72.24 1.04 1.3078 -1 7 7 72.34 1.21 1.3062 3 5 5 72.57 1.18 1.3027 1 6 10 72.97 1.43 1.2965 -2 2 16 73.11 1.43 1.2943 -3 4 11 73.20 1.78 1.2930 -4 0 10 73.20 1.43 1.2930 0 2 17 73.44 1.13 1.2893 4 1 6 73.92 1.90 1.2822 -4 3 7 73.94 1.51 1.2818 -2 7 4 74.18 1.19 1.2784 -1 7 8 74.80 2.76 1.2692 2 7 3 75.12 1.59 1.2646 4 3 4 75.19 1.28 1.2637 -2 1 17 76.68 2.60 1.2428 1 8 0 76.86 1.29 1.2403 0 4 16 76.87 1.25 1.2401 3 6 3 77.06 2.51 1.2376 -3 6 6 77.49 1.36 1.2317 2 7 5 77.60 1.77 1.2303 -2 6 11 78.69 2.15 1.2160 -3 0 16 78.73 1.08 1.2155 0 5 15 78.77 2.19 1.2149 3 1 13 79.20 1.95 1.2094 2 1 16 80.14 2.49 1.1977 2 3 15 80.29 1.11 1.1957 4 2 8 80.67 1.62 1.1911 2 4 14 80.75 1.32 1.1901 -1 8 6 80.83 1.45 1.1891 -4 2 12 81.07 2.19 1.1862 4 1 9 81.20 1.26 1.1846 -1 4 17 81.29 1.32 1.1836 -4 5 1 81.29 1.18 1.1835 0 4 17 81.31 1.45 1.1833 0 3 18 81.49 3.24 1.1812 -1 7 11 81.66 1.23 1.1791 -4 1 13 81.77 2.10 1.1778 -4 5 4 82.09 1.46 1.1740 -3 4 14 82.29 1.33 1.1717 1 6 13 82.30 1.06 1.1715 4 5 1 82.70 1.83 1.1670 1 5 15 82.91 1.05 1.1645 -2 8 2 82.96 1.45 1.1639 -3 7 1 83.53 1.13 1.1574 -5 1 3 83.61 2.18 1.1565 4 3 8 83.73 1.42 1.1552 -5 1 1 84.09 1.60 1.1511 -3 6 10 84.12 1.11 1.1507 1 8 7 84.38 1.36 1.1479 3 5 10 84.42 1.67 1.1475 -1 7 12 84.51 1.41 1.1464 2 3 16 84.64 1.34 1.1451 -4 5 7 84.94 1.69 1.1418 -2 8 5 84.97 1.10 1.1414 -1 0 20 85.37 2.34 1.1371 1 1 19 85.44 1.58 1.1363 0 0 20 86.12 1.88 1.1291 3 6 8 86.12 1.48 1.1291 -4 5 8 86.18 2.23 1.1284 -1 6 15 86.98 1.03 1.1202 3 1 15 87.05 1.74 1.1195 -3 7 7 88.08 1.09 1.1090 2 0 18 88.39 2.01 1.1059 3 7 5 88.60 1.12 1.1038 -4 6 3 88.65 1.06 1.1033 -3 3 17 89.15 2.64 1.0984 -3 6 12 89.28 1.10 1.0972 -5 1 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.