Hummerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070450 Hughes J M, Schindler M, Rakovan J F, Cureton F E The Canadian Mineralogist 40 (2002) 1429-1435 The crystal structure of hummerite, K Mg(V5O14).8H2O: Bonding between the [V10O28] structural units and the {K2Mg2(H2O)16} interstitial complex CELL PARAMETERS: 8.8170 10.7170 11.0700 65.790 74.090 71.870 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) V 0.67554 0.50637 0.51942 1.000 1.315 V 0.38822 0.77792 0.45258 1.000 1.485 V 0.35314 0.54862 0.73003 1.000 1.418 V 0.69385 0.73938 0.24167 1.000 1.699 V 0.63029 0.27648 0.79897 1.000 1.680 O 0.29940 0.89304 0.52256 1.000 2.092 O 0.28480 0.83219 0.31048 1.000 1.753 O 0.52430 0.64321 0.59189 1.000 1.366 O 0.76590 0.40873 0.65734 1.000 1.674 O 0.79650 0.61357 0.41051 1.000 1.698 O 0.51599 0.59950 0.37888 1.000 1.374 O 0.26190 0.66643 0.79624 1.000 2.069 O 0.22220 0.42672 0.80217 1.000 1.713 O 0.50800 0.43901 0.83715 1.000 1.634 O 0.56770 0.84241 0.34664 1.000 1.698 O 0.45420 0.19578 0.87099 1.000 1.855 O 0.82910 0.82730 0.15460 1.000 2.527 O 0.73890 0.36696 0.43906 1.000 1.437 O 0.73760 0.19850 0.91580 1.000 2.590 K 0.32958 0.90849 0.78152 1.000 2.944 Mg 0.78293 0.73370 0.78507 1.000 1.705 O 0.91050 0.57040 0.71950 1.000 3.774 H 0.87800 0.52600 0.69800 1.000 3.079 H 0.99200 0.55000 0.73100 1.000 4.816 O 0.64070 0.89420 0.85560 1.000 2.258 H 0.64600 0.96300 0.82000 1.000 3.948 H 0.62300 0.87400 0.93200 1.000 2.685 O 0.06010 1.15460 0.59710 1.000 4.177 H -0.01600 1.14800 0.62200 1.000 9.475 H 0.08700 1.22500 0.58300 1.000 7.106 O 0.00270 0.93610 0.87640 1.000 3.861 H -0.02000 0.89300 0.94500 1.000 12.633 H 0.00100 1.00400 0.85600 1.000 18.160 O 0.92030 0.65790 0.93400 1.000 2.574 H 0.89600 0.62800 1.00300 1.000 4.501 H 1.01200 0.65200 0.93400 1.000 6.869 O 0.64920 0.82120 0.63080 1.000 2.416 H 0.62200 0.77300 0.60800 1.000 2.527 H 0.67300 0.86600 0.57100 1.000 5.843 O 0.60600 0.62590 0.89630 1.000 2.629 H 0.59200 0.56700 0.87400 1.000 2.527 H 0.58300 0.60600 0.97300 1.000 3.158 O 0.94570 0.85380 0.66390 1.000 3.332 H 1.00900 0.85700 0.68600 1.000 7.896 H 0.95400 0.86800 0.59900 1.000 13.423 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 8 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 14.17290351 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.89 45.21 9.9511 0 0 1 9.29 41.60 9.5202 0 1 0 10.33 44.53 8.5655 0 1 1 10.71 100.00 8.2587 1 0 0 12.01 49.10 7.3694 1 1 1 12.50 9.26 7.0834 1 1 0 12.72 17.77 6.9595 1 0 1 15.05 1.04 5.8850 -1 0 1 15.72 4.74 5.6380 -1 1 0 17.08 2.08 5.1922 1 1 2 17.33 1.08 5.1185 -1 1 1 17.34 4.94 5.1133 1 2 1 17.83 15.06 4.9755 0 0 2 18.64 6.00 4.7601 0 2 0 18.81 3.10 4.7169 1 -1 1 19.30 2.49 4.5996 1 2 0 19.74 2.60 4.4981 1 2 2 21.43 2.98 4.1469 2 1 0 21.52 7.62 4.1293 2 0 0 22.68 2.04 3.9200 -1 1 2 23.46 1.48 3.7923 -1 2 1 24.15 7.31 3.6847 2 2 2 24.62 1.49 3.6159 -1 -2 1 24.70 1.74 3.6044 -2 0 1 25.21 1.19 3.5323 1 3 1 25.32 2.87 3.5180 1 2 3 25.38 9.54 3.5091 -2 1 0 25.60 2.71 3.4798 2 0 2 25.79 4.84 3.4540 1 3 2 26.27 1.45 3.3924 0 3 1 26.75 1.52 3.3332 0 2 3 26.88 7.58 3.3170 0 0 3 27.05 5.00 3.2963 -2 1 1 27.44 2.35 3.2499 0 3 2 27.74 2.33 3.2163 1 3 0 28.12 4.83 3.1734 0 3 0 28.35 1.26 3.1479 2 2 3 28.55 7.88 3.1267 2 3 2 30.05 5.97 2.9741 -2 -2 1 30.70 10.15 2.9125 -1 0 3 31.25 9.05 2.8624 2 3 3 31.37 1.38 2.8518 -1 3 1 31.61 13.54 2.8301 2 0 3 32.17 2.96 2.7825 -2 2 1 32.24 2.93 2.7766 3 0 1 32.52 12.96 2.7534 0 -3 1 32.53 9.78 2.7529 3 0 0 32.71 1.43 2.7380 -1 -3 1 32.89 8.94 2.7230 -1 3 2 33.85 3.72 2.6481 0 1 4 34.22 1.06 2.6201 -1 -1 3 34.23 1.19 2.6199 0 2 4 34.46 1.03 2.6023 3 0 2 34.75 1.74 2.5813 3 3 2 35.06 1.60 2.5592 -2 2 2 35.29 1.83 2.5431 3 3 1 35.56 1.20 2.5245 0 4 2 35.58 2.29 2.5234 3 1 3 35.90 1.00 2.5017 1 0 4 36.68 2.21 2.4501 -2 -2 2 36.72 2.82 2.4473 -1 3 3 37.06 2.23 2.4259 2 -1 3 37.54 1.00 2.3958 -2 0 3 37.89 7.63 2.3743 0 4 3 38.11 6.35 2.3611 3 3 0 38.82 1.13 2.3198 3 0 3 38.98 10.48 2.3106 2 0 4 42.20 6.44 2.1414 0 4 4 42.32 1.36 2.1356 -1 3 4 42.83 16.88 2.1114 -3 -3 1 42.92 1.15 2.1071 -2 -3 2 43.14 2.95 2.0968 -1 4 3 44.05 2.29 2.0559 -3 -2 2 44.05 2.35 2.0556 3 -1 3 44.31 1.24 2.0442 3 4 0 44.37 3.62 2.0417 2 -1 4 44.78 6.06 2.0238 3 0 4 45.74 1.89 1.9834 0 5 3 46.74 1.61 1.9436 4 3 0 47.44 2.90 1.9165 -1 4 4 48.05 4.58 1.8934 3 1 5 48.82 3.47 1.8654 0 5 4 49.22 1.13 1.8513 -3 -4 1 50.18 1.49 1.8182 3 -1 4 50.25 2.23 1.8155 3 -3 1 51.17 4.42 1.7852 -4 -3 1 51.76 2.53 1.7661 2 6 2 51.95 1.00 1.7603 3 0 5 53.51 3.02 1.7124 5 3 3 53.53 2.18 1.7119 -3 1 4 54.04 3.34 1.6968 -1 5 4 55.50 1.61 1.6558 -1 -3 4 56.06 1.16 1.6404 0 -2 5 59.65 4.01 1.5500 2 4 7 62.12 1.27 1.4943 3 7 3 63.38 1.52 1.4676 0 -3 5 63.51 1.77 1.4648 -4 1 4 64.01 2.35 1.4545 6 3 3 65.64 1.89 1.4224 -3 5 0 66.07 1.10 1.4142 5 6 2 68.06 1.55 1.3775 4 -4 1 71.44 1.47 1.3204 3 8 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.