Vergasovaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061141 Berlepsch P, Armbruster T, Brugger J, Bykova E Y, Kartashov P M European Journal of Mineralogy 11 (1999) 101-110 The crystal structure of vergasovaite Cu3O[(Mo,S)O4SO4], and its relation to synthetic Cu3O[MoO4]2 CELL PARAMETERS: 7.4200 6.8139 13.5030 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.50000 1.000 1.620 Cu 0.83670 -0.25000 0.34104 1.000 2.270 Cu 0.67310 -0.25000 0.55569 1.000 2.290 Mo 0.74740 0.25000 0.31217 0.742 1.530 S 0.74740 0.25000 0.31217 0.258 1.530 S 0.33550 -0.25000 0.39800 1.000 1.970 O 0.89200 -0.25000 0.47940 1.000 1.480 O 0.77380 -0.25000 0.20330 1.000 4.400 O 0.53360 -0.25000 0.40750 1.000 4.000 O 0.26250 -0.07270 0.44700 1.000 2.630 O 0.86650 0.04050 0.34660 1.000 2.620 O 0.70310 0.25000 0.19150 1.000 3.700 O 0.54560 0.25000 0.37380 1.000 3.400 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 6 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 21.12111247 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.11 25.49 6.7515 0 0 2 13.62 25.63 6.5029 1 0 1 14.56 6.65 6.0833 0 1 1 17.76 10.09 4.9937 1 0 2 18.86 9.09 4.7043 1 1 1 22.07 8.37 4.0278 1 1 2 23.11 2.93 3.8483 1 0 3 23.69 4.63 3.7556 0 1 3 23.99 33.96 3.7100 2 0 0 24.89 36.59 3.5774 2 0 1 26.16 70.05 3.4069 0 2 0 26.60 25.66 3.3508 1 1 3 27.37 10.91 3.2583 2 1 0 27.43 33.68 3.2514 2 0 2 28.17 9.89 3.1674 2 1 1 29.06 100.00 3.0727 1 0 4 29.36 22.63 3.0416 0 2 2 29.60 54.86 3.0179 1 2 1 30.46 11.19 2.9345 2 1 2 31.24 15.75 2.8628 2 0 3 31.80 2.73 2.8143 1 2 2 33.97 1.09 2.6393 2 1 3 35.18 12.78 2.5509 1 2 3 35.37 24.56 2.5377 1 0 5 35.76 3.13 2.5106 0 1 5 35.78 53.72 2.5094 2 2 0 35.97 5.01 2.4968 2 0 4 36.42 5.62 2.4671 2 2 1 36.95 8.68 2.4329 3 0 1 37.51 14.18 2.3980 0 2 4 37.83 2.40 2.3782 1 1 5 38.40 5.59 2.3444 2 1 4 39.32 4.25 2.2912 3 1 1 39.49 31.66 2.2818 1 2 4 40.07 10.48 2.2505 0 0 6 41.06 5.82 2.1982 3 1 2 41.19 7.74 2.1918 2 2 3 41.67 26.82 2.1676 3 0 3 41.95 1.98 2.1536 1 0 6 42.14 9.47 2.1443 1 3 1 43.53 1.44 2.0793 2 1 5 43.79 3.43 2.0675 1 3 2 43.83 3.67 2.0656 3 1 3 45.01 4.86 2.0139 2 2 4 45.46 5.02 1.9951 3 0 4 45.83 1.21 1.9799 3 2 1 46.42 4.78 1.9560 1 3 3 46.90 3.01 1.9371 2 3 0 47.37 1.63 1.9190 3 2 2 47.41 3.31 1.9175 2 3 1 48.78 9.36 1.8669 1 0 7 48.92 3.81 1.8620 2 3 2 49.08 3.70 1.8561 0 1 7 49.11 1.62 1.8550 4 0 0 49.21 5.23 1.8517 2 1 6 49.61 3.58 1.8377 4 0 1 50.70 1.57 1.8006 1 1 7 51.50 6.67 1.7743 4 1 1 51.89 5.83 1.7619 3 1 5 52.65 4.63 1.7383 0 3 5 52.92 3.99 1.7301 4 1 2 53.20 3.46 1.7216 3 2 4 53.42 3.83 1.7151 4 0 3 53.54 1.70 1.7115 2 0 7 53.82 22.33 1.7035 0 4 0 54.35 1.23 1.6879 0 0 8 54.62 3.12 1.6801 2 3 4 54.79 12.09 1.6754 2 2 6 55.35 4.46 1.6599 2 1 7 55.79 1.14 1.6479 1 4 1 55.86 1.76 1.6458 1 0 8 56.61 3.15 1.6257 4 0 4 56.69 3.63 1.6238 3 3 2 56.93 3.00 1.6174 4 2 1 56.95 1.61 1.6170 3 1 6 57.13 1.45 1.6122 1 4 2 57.29 6.73 1.6080 3 2 5 57.62 2.72 1.5998 1 1 8 58.26 13.67 1.5837 4 2 2 58.35 1.70 1.5813 4 1 4 58.65 2.09 1.5741 2 3 5 58.89 3.55 1.5681 3 3 3 59.73 1.54 1.5481 2 4 0 60.16 2.70 1.5380 2 4 1 60.24 10.72 1.5363 2 0 8 60.43 3.52 1.5319 4 2 3 61.29 7.36 1.5124 0 2 8 61.45 6.68 1.5089 2 4 2 61.91 1.00 1.4987 2 1 8 62.23 3.04 1.4919 4 1 5 62.32 10.07 1.4898 1 4 4 62.69 1.38 1.4820 1 2 8 63.25 1.97 1.4703 0 3 7 63.35 3.01 1.4681 2 3 6 63.39 1.57 1.4672 4 2 4 63.49 1.16 1.4652 0 1 9 63.55 2.06 1.4639 2 4 3 64.65 2.86 1.4417 5 1 1 64.86 2.32 1.4375 1 1 9 65.31 4.71 1.4287 4 3 1 65.65 2.61 1.4222 3 3 5 66.06 4.29 1.4144 1 4 5 66.44 1.70 1.4072 2 4 4 66.54 1.89 1.4053 4 3 2 67.07 2.30 1.3954 3 4 1 67.43 6.56 1.3889 3 2 7 67.91 2.42 1.3802 5 1 3 68.67 3.11 1.3669 2 3 7 68.72 2.71 1.3659 3 1 8 68.90 2.19 1.3628 2 1 9 69.16 2.75 1.3582 0 4 6 69.43 2.89 1.3537 5 2 1 69.64 1.50 1.3502 1 2 9 70.28 5.57 1.3394 3 4 3 70.62 2.11 1.3337 5 2 2 70.68 1.61 1.3327 1 3 8 71.97 1.04 1.3121 4 1 7 72.59 2.91 1.3023 5 2 3 73.04 1.06 1.2955 3 4 4 73.76 1.03 1.2846 1 5 3 74.24 2.57 1.2775 5 1 5 74.86 1.13 1.2684 4 3 5 75.56 2.74 1.2584 1 4 7 76.21 1.00 1.2493 4 4 1 77.29 2.34 1.2344 1 3 9 78.66 1.33 1.2164 6 0 2 79.01 1.97 1.2119 6 1 1 79.26 1.18 1.2086 4 4 3 80.14 2.21 1.1976 5 3 3 80.56 1.84 1.1924 1 1 11 80.83 1.52 1.1891 2 2 10 80.91 1.94 1.1882 3 3 8 81.07 1.10 1.1862 2 3 9 81.91 1.08 1.1761 4 4 4 82.24 2.13 1.1722 4 2 8 83.99 1.15 1.1522 4 3 7 85.02 4.24 1.1409 2 4 8 85.51 1.39 1.1357 0 6 0 86.17 1.62 1.1286 5 3 5 88.04 2.39 1.1094 6 1 5 89.08 1.43 1.0991 6 2 4 89.85 1.31 1.0917 4 0 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.