Howardevansite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130739 Hughes J M, Drexler J W, Campana C F, Malinconico M L American Mineralogist 73 (1988) 181-186 Howardevansite, NaCuFe2(VO4)3, a new fumarolic sublimate from Izalco volcano, El Salvador: Descriptive mineralogy and crystal structure Note: Displacement ellipsoid for Na1 is not positive-definite _database_code_amcsd 0001138 CELL PARAMETERS: 8.1860 9.7040 6.6270 103.610 102.090 106.590 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Cu 0.78675 0.79562 0.77650 1.000 1.390 Fe 0.54817 0.39238 0.11910 1.000 0.640 Fe 0.29616 0.98522 0.45530 1.000 0.756 V 0.41010 0.66723 0.38930 1.000 0.540 V 0.83830 0.73926 0.27550 1.000 0.528 V 0.77100 0.12589 0.09130 1.000 0.511 Na 0.00000 0.50000 0.50000 1.000 4.410 Na 0.02340 0.55090 -0.01600 0.500 2.766 O 0.44500 0.85700 0.42010 1.000 0.621 O 0.48210 0.35020 0.37130 1.000 0.925 O 0.80140 0.55560 0.26370 1.000 1.110 O 0.22010 0.16420 0.50350 1.000 0.850 O 0.27290 0.00750 0.15990 1.000 1.014 O 0.47290 0.57940 0.17010 1.000 0.812 O 0.72870 0.74210 0.02440 1.000 0.994 O 0.05520 0.82100 0.31840 1.000 1.225 O 0.19810 0.58000 0.33850 1.000 1.636 O 0.99070 0.23650 0.18970 1.000 1.443 O 0.71760 0.03610 0.26740 1.000 1.210 O 0.65920 0.24440 0.06780 1.000 1.238 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 14.86910989 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.02 5.01 8.8269 0 1 0 11.81 33.90 7.4913 1 0 0 12.52 36.72 7.0713 -1 1 0 14.40 1.07 6.1503 0 0 1 14.74 1.86 6.0117 0 -1 1 15.69 2.26 5.6466 -1 0 1 18.45 13.30 4.8083 -1 -1 1 18.86 10.42 4.7065 -1 1 1 19.42 2.56 4.5716 -1 2 0 20.03 9.62 4.4336 0 1 1 20.12 7.59 4.4134 0 2 0 20.75 1.69 4.2807 0 -2 1 22.28 5.16 3.9904 -2 1 0 23.75 19.14 3.7456 2 0 0 23.86 2.13 3.7286 -2 0 1 25.19 3.53 3.5357 -2 2 0 25.32 3.89 3.5178 -1 -2 1 25.91 11.42 3.4382 -1 2 1 26.82 3.09 3.3247 1 2 0 27.08 2.63 3.2926 1 1 1 27.55 50.15 3.2380 0 -1 2 27.90 30.27 3.1979 -1 0 2 27.94 1.05 3.1933 -1 -1 2 28.36 12.51 3.1469 0 2 1 28.42 91.89 3.1409 -1 3 0 28.71 6.42 3.1096 2 -1 1 28.77 36.09 3.1031 -2 2 1 28.99 100.00 3.0799 2 1 0 29.23 3.83 3.0550 0 -3 1 29.49 4.80 3.0288 2 -2 1 29.72 9.49 3.0059 0 -2 2 31.39 9.95 2.8494 -1 1 2 31.51 16.12 2.8395 -1 -2 2 31.69 12.65 2.8233 -2 0 2 32.06 16.29 2.7915 1 -1 2 32.65 10.04 2.7423 1 -2 2 33.08 2.18 2.7077 -2 -1 2 33.55 10.16 2.6709 -2 1 2 33.56 11.68 2.6700 2 -3 1 33.68 1.48 2.6608 -3 1 0 33.75 12.73 2.6557 0 1 2 34.48 17.87 2.6013 -3 2 0 34.52 1.11 2.5982 -3 0 1 34.94 4.53 2.5679 0 -3 2 35.97 3.80 2.4971 3 0 0 36.53 1.71 2.4601 2 2 0 37.41 8.21 2.4042 -2 -2 2 37.70 6.78 2.3860 -1 -3 2 37.82 3.50 2.3786 0 3 1 38.18 4.80 2.3571 -3 3 0 38.77 4.19 2.3225 0 -4 1 39.14 1.33 2.3016 -3 0 2 39.37 1.03 2.2887 2 -2 2 39.42 5.10 2.2858 -2 4 0 39.58 3.47 2.2772 -3 1 2 39.92 3.80 2.2585 1 1 2 40.01 2.45 2.2535 2 -1 2 40.70 3.94 2.2168 0 2 2 40.88 15.31 2.2077 3 1 0 41.41 1.87 2.1807 3 -3 1 41.43 2.41 2.1793 2 -3 2 42.22 1.82 2.1403 0 -4 2 42.32 4.23 2.1356 1 -4 2 42.36 4.12 2.1337 0 -2 3 42.41 9.86 2.1315 -1 -2 3 42.66 1.69 2.1196 -3 2 2 43.26 1.69 2.0916 2 0 2 44.17 10.57 2.0504 -3 4 0 44.23 1.84 2.0479 -2 4 1 44.32 1.77 2.0437 1 3 1 44.40 6.62 2.0404 -3 -2 1 44.44 10.48 2.0384 2 2 1 44.55 3.72 2.0337 -4 1 1 45.02 1.88 2.0136 -2 3 2 45.25 1.28 2.0039 0 -3 3 45.41 1.12 1.9971 2 3 0 45.97 3.15 1.9742 3 -4 1 46.29 1.06 1.9612 -4 0 1 46.31 3.20 1.9606 -1 -3 3 46.84 9.25 1.9397 1 4 0 46.93 3.11 1.9363 1 -5 1 47.48 1.03 1.9148 -4 3 0 47.56 5.94 1.9120 1 -3 3 48.13 2.68 1.8905 2 -5 1 48.37 2.88 1.8817 -4 3 1 48.62 5.60 1.8728 4 0 0 48.66 1.06 1.8713 0 1 3 48.85 1.32 1.8643 -4 0 2 50.05 1.45 1.8223 3 -1 2 50.89 1.69 1.7943 0 -5 2 51.37 1.41 1.7786 -2 -4 1 51.71 4.08 1.7678 -4 -1 2 51.79 3.60 1.7654 0 5 0 51.86 2.27 1.7630 4 -1 1 52.31 1.08 1.7490 2 -5 2 52.40 1.18 1.7462 -3 -2 3 53.23 1.30 1.7207 2 3 1 53.37 6.51 1.7168 -3 2 3 53.70 3.59 1.7068 2 -1 3 53.72 5.96 1.7063 3 0 2 53.79 4.57 1.7044 -2 5 1 54.55 1.43 1.6823 -1 4 2 54.76 1.24 1.6762 -1 -5 2 54.85 1.91 1.6737 -1 5 1 55.26 2.81 1.6623 2 4 0 55.43 1.83 1.6576 3 2 1 55.63 24.42 1.6522 -1 -1 4 55.70 18.31 1.6503 -3 5 1 57.14 1.26 1.6121 0 -5 3 57.40 1.66 1.6054 1 -5 3 57.44 1.76 1.6044 3 -5 2 57.50 4.28 1.6028 -3 -3 3 57.58 1.21 1.6007 -5 2 0 57.65 1.47 1.5990 -2 0 4 57.72 1.55 1.5973 1 5 0 58.46 5.21 1.5788 -5 3 0 58.68 2.49 1.5732 -4 2 3 58.76 3.10 1.5713 -1 3 3 58.76 3.05 1.5713 -5 1 0 59.45 1.14 1.5548 4 -2 2 59.59 1.65 1.5516 -4 4 2 60.08 2.42 1.5399 4 2 0 60.13 4.23 1.5388 -5 0 2 60.43 6.65 1.5319 3 -6 1 60.50 1.11 1.5302 -3 -1 4 60.62 1.26 1.5275 0 -6 2 60.67 5.07 1.5264 -3 -4 2 60.75 1.89 1.5247 4 1 1 60.90 1.60 1.5212 3 -2 3 61.59 2.95 1.5058 4 -1 2 61.61 4.31 1.5053 -2 -5 1 61.72 7.11 1.5029 0 -4 4 61.98 5.19 1.4972 -5 4 1 62.37 4.33 1.4889 -3 -2 4 62.48 1.66 1.4864 3 -4 3 62.71 1.99 1.4817 2 1 3 62.84 1.12 1.4788 5 -3 1 62.89 5.42 1.4777 5 -2 1 63.08 1.78 1.4738 -4 3 3 63.16 2.09 1.4720 -4 -3 2 63.20 1.50 1.4713 -5 -1 1 64.29 1.08 1.4490 -3 -4 3 64.39 2.02 1.4469 2 3 2 64.85 2.77 1.4378 1 -6 3 65.27 2.13 1.4296 1 5 1 65.40 1.45 1.4269 0 -6 3 65.41 1.73 1.4268 -2 4 3 65.50 8.06 1.4251 1 0 4 65.52 4.35 1.4247 -2 2 4 65.99 1.27 1.4156 -3 4 3 66.00 4.73 1.4155 -1 6 1 66.79 2.26 1.4006 2 -3 4 66.95 10.65 1.3977 2 -6 3 67.43 2.15 1.3888 -4 1 4 68.17 2.36 1.3756 4 3 0 68.30 3.09 1.3733 1 -7 1 68.81 2.21 1.3643 -6 2 1 69.42 1.09 1.3538 -4 -2 4 70.33 4.05 1.3386 0 6 1 71.24 1.27 1.3237 -4 -4 2 71.78 2.42 1.3150 -5 -2 3 71.87 1.73 1.3135 5 -4 2 72.37 1.02 1.3057 -2 -5 4 73.15 1.59 1.2938 2 0 4 73.57 1.42 1.2874 5 2 0 74.15 3.86 1.2788 4 -5 3 74.25 2.13 1.2773 -2 -6 3 74.97 2.02 1.2667 0 -7 3 75.36 1.70 1.2612 -4 3 4 75.53 4.07 1.2588 -6 1 3 76.87 1.57 1.2402 -4 5 3 78.03 1.16 1.2246 -3 1 5 78.73 2.41 1.2154 -1 -7 3 78.76 1.02 1.2151 -3 -5 4 78.79 1.44 1.2147 0 3 4 79.06 1.62 1.2112 1 4 3 79.53 1.20 1.2052 6 -5 1 82.26 1.05 1.1720 5 -3 3 82.92 1.25 1.1644 -1 4 4 85.10 1.07 1.1400 5 1 2 85.47 1.41 1.1360 -2 6 3 88.49 1.37 1.1049 4 5 0 89.45 1.73 1.0955 -4 8 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.