Munakataite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110005 Kampf A R, Mills S J, Housley R M Mineralogical Magazine 74 (2010) 991-998 The crystal structure of munakataite, Pb2Cu2(Se4+O3)(SO4)(OH)4, from Otto Mountain, San Bernardino County, California, USA Locality: Otto Mountain, San Bernardino County, California, USA _database_code_amcsd 0018306 CELL PARAMETERS: 9.7696 5.6589 9.2463 90.000 102.400 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.31694 0.25000 0.41854 0.976 1.729 Pb 0.33579 0.25000 0.97549 0.958 2.598 Cu 0.98860 -0.00020 0.24421 0.947 1.169 Se 0.35970 0.75000 0.22150 0.850 1.374 S 0.35970 0.75000 0.22150 0.150 1.374 S 0.33490 0.75000 0.68830 1.000 1.358 O 0.37600 0.75000 0.04760 1.000 3.553 O 0.25140 0.51480 0.21520 1.000 1.816 O 0.48280 0.75000 0.75140 1.000 2.211 O 0.31540 0.75000 0.52480 1.000 2.763 O 0.26900 0.96300 0.73260 1.000 2.448 OH 0.02600 0.75000 0.38830 1.000 1.421 H 0.11900 0.75000 0.40000 1.000 3.948 OH 0.07750 0.25000 0.37800 1.000 1.263 H 0.06000 0.25000 0.47000 1.000 3.948 OH 0.05290 0.75000 0.89750 1.000 1.500 H 0.14100 0.75000 0.95000 1.000 3.948 OH 0.08810 0.25000 0.89240 1.000 1.500 H 0.07000 0.25000 0.98400 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 51.57177235 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.27 19.20 9.5417 1 0 0 9.79 2.18 9.0306 0 0 1 11.96 4.23 7.4000 -1 0 1 14.88 12.23 5.9517 1 0 1 18.23 64.88 4.8673 1 1 0 18.50 3.06 4.7952 0 1 1 18.60 11.80 4.7708 2 0 0 19.08 2.36 4.6510 -2 0 1 19.87 65.60 4.4693 -1 0 2 22.88 7.80 3.8876 2 0 1 24.05 7.90 3.7000 -2 0 2 24.40 17.38 3.6475 2 1 0 25.23 52.91 3.5295 0 1 2 25.39 17.78 3.5073 -1 1 2 27.84 2.81 3.2043 2 1 1 28.05 100.00 3.1806 3 0 0 28.40 91.42 3.1430 1 1 2 28.83 99.00 3.0968 -2 1 2 29.68 3.62 3.0102 0 0 3 30.03 15.10 2.9759 2 0 2 30.71 1.18 2.9111 -3 0 2 31.55 1.71 2.8354 -2 0 3 31.62 29.74 2.8294 0 2 0 32.29 1.81 2.7726 3 1 0 33.02 33.80 2.7127 1 2 0 33.07 4.20 2.7087 1 0 3 33.24 11.24 2.6956 -1 1 3 33.73 5.19 2.6576 0 1 3 33.92 1.01 2.6428 -1 2 1 34.04 4.62 2.6339 2 1 2 34.65 16.96 2.5887 -3 1 2 35.12 4.39 2.5554 1 2 1 36.79 2.07 2.4432 1 1 3 36.94 15.73 2.4336 2 2 0 37.51 33.60 2.3976 0 2 2 37.63 3.58 2.3906 -1 2 2 37.94 1.08 2.3715 3 0 2 38.72 21.38 2.3255 -4 0 2 38.97 12.63 2.3110 -1 0 4 39.39 2.42 2.2877 2 2 1 39.80 11.72 2.2651 1 2 2 39.87 3.19 2.2612 -3 1 3 39.93 6.20 2.2577 0 0 4 40.36 7.36 2.2346 -2 0 4 41.06 13.21 2.1981 4 1 0 41.16 1.30 2.1930 4 0 1 41.28 9.60 2.1872 3 1 2 41.93 10.18 2.1545 2 1 3 42.00 3.57 2.1510 -4 1 2 42.24 2.28 2.1395 -1 1 4 42.77 17.81 2.1140 3 2 0 43.11 6.86 2.0983 1 0 4 43.14 6.13 2.0969 0 1 4 43.54 3.09 2.0785 -2 1 4 43.91 5.03 2.0618 -3 0 4 43.92 3.95 2.0617 0 2 3 44.17 2.61 2.0505 2 2 2 44.66 19.35 2.0290 -3 2 2 45.28 1.55 2.0028 -2 2 3 45.73 2.27 1.9839 3 0 3 46.06 3.22 1.9706 -4 1 3 46.41 1.37 1.9566 1 2 3 46.90 4.49 1.9372 -3 1 4 47.58 2.26 1.9111 -5 0 2 47.65 1.38 1.9083 5 0 0 48.15 2.61 1.8898 2 0 4 48.63 2.90 1.8722 3 1 3 49.24 6.08 1.8505 1 3 0 49.25 3.13 1.8500 -4 0 4 49.59 13.06 1.8384 4 1 2 50.01 1.55 1.8238 -2 0 5 50.01 12.04 1.8238 4 2 0 50.19 8.69 1.8175 3 2 2 50.40 17.80 1.8106 -5 1 2 50.47 2.48 1.8083 5 1 0 50.53 4.81 1.8061 0 0 5 50.82 1.04 1.7966 -4 2 2 50.95 1.66 1.7925 2 1 4 50.99 1.68 1.7909 5 0 1 51.03 22.97 1.7899 -1 2 4 52.04 3.11 1.7572 -1 1 5 52.14 2.29 1.7542 2 3 0 52.16 1.05 1.7537 -2 2 4 52.58 5.22 1.7405 0 3 2 52.63 2.87 1.7391 -3 0 5 52.67 1.38 1.7379 -1 3 2 52.73 3.25 1.7359 -2 1 5 52.82 3.87 1.7333 4 2 1 53.68 2.74 1.7075 5 1 1 53.93 1.88 1.7003 4 0 3 54.36 10.20 1.6878 1 3 2 54.61 12.50 1.6805 -2 3 2 56.02 3.31 1.6415 -5 0 4 56.22 3.11 1.6363 5 0 2 56.23 4.79 1.6359 1 1 5 56.67 4.09 1.6244 3 2 3 57.13 1.06 1.6124 -6 0 2 57.24 2.10 1.6094 3 1 4 57.35 2.08 1.6066 -1 3 3 57.52 5.85 1.6022 4 2 2 57.67 1.29 1.5984 0 3 3 57.99 5.58 1.5903 6 0 0 58.29 3.77 1.5830 -3 3 2 58.32 6.88 1.5821 5 2 0 58.55 2.56 1.5766 -5 1 4 58.75 7.52 1.5715 2 2 4 59.46 1.10 1.5545 -4 1 5 59.62 1.70 1.5507 -6 1 2 59.72 15.12 1.5484 -4 2 4 60.38 1.56 1.5329 -2 2 5 60.47 1.27 1.5310 6 1 0 60.85 3.17 1.5224 0 2 5 60.85 1.79 1.5222 2 1 5 61.62 1.64 1.5051 0 0 6 62.41 2.38 1.4879 4 0 4 62.57 1.81 1.4846 -1 1 6 62.71 3.07 1.4816 -3 2 5 62.80 3.22 1.4796 4 3 0 62.96 1.73 1.4763 3 3 2 63.45 2.59 1.4661 2 3 3 63.61 1.81 1.4628 1 2 5 63.96 1.39 1.4556 -6 0 4 64.01 2.33 1.4545 0 1 6 64.36 1.67 1.4475 0 3 4 64.58 2.16 1.4431 3 0 5 64.70 4.02 1.4407 -3 1 6 65.39 2.15 1.4272 5 1 3 66.04 8.04 1.4147 0 4 0 66.31 1.75 1.4097 -6 1 4 66.78 4.07 1.4009 -6 2 2 67.36 1.72 1.3901 -7 0 2 67.57 2.89 1.3863 6 2 0 68.19 1.72 1.3752 -4 1 6 68.69 1.09 1.3665 6 1 2 69.43 3.69 1.3537 4 3 2 69.72 3.08 1.3488 -1 4 2 69.78 1.21 1.3478 -2 2 6 70.09 5.79 1.3425 -5 3 2 71.15 1.84 1.3252 7 1 0 71.69 1.33 1.3165 -1 0 7 72.03 1.05 1.3112 -2 3 5 73.23 7.74 1.2926 3 4 0 73.69 1.57 1.2856 3 2 5 73.77 2.82 1.2843 -2 1 7 74.22 1.99 1.2777 2 4 2 74.27 3.34 1.2770 4 1 5 75.00 1.59 1.2664 1 3 5 77.77 1.63 1.2280 7 2 0 78.76 1.26 1.2150 -6 2 5 78.80 2.29 1.2145 1 1 7 79.26 2.68 1.2086 -4 4 2 79.42 1.64 1.2066 -1 4 4 79.52 1.30 1.2054 7 1 2 79.55 2.37 1.2050 -6 1 6 79.74 1.10 1.2026 -5 2 6 80.01 1.59 1.1992 5 2 4 80.32 1.72 1.1953 -2 4 4 80.46 1.49 1.1937 -1 2 7 80.57 2.74 1.1923 -8 1 2 81.04 1.03 1.1866 7 2 1 81.34 1.39 1.1830 2 0 7 81.69 4.64 1.1787 -7 2 4 81.74 1.89 1.1782 6 2 3 82.17 1.50 1.1730 1 4 4 82.51 1.68 1.1691 -3 3 6 82.55 1.77 1.1686 -5 1 7 83.06 1.15 1.1627 -8 0 4 85.95 1.23 1.1309 7 2 2 87.61 1.33 1.1137 0 4 5 89.08 1.48 1.0991 8 2 0 89.87 1.38 1.0914 2 2 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.