Pararobertsite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120119 Kampf A R American Mineralogist 85 (2000) 1302-1306 The crystal structure of pararobertsite and its relationship to mitridatite Locality: Tip Top pegmatite, Custer County, South Dakota, USA _database_code_amcsd 0002513 CELL PARAMETERS: 8.8260 13.1050 11.0840 90.000 101.090 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00000 0.00000 0.00000 1.000 0.627 Mn 0.00000 0.00000 0.50000 1.000 0.563 Mn 0.01300 0.13110 0.23800 1.000 0.579 Mn 0.01400 0.23190 0.49320 1.000 0.544 Ca 0.33840 0.37070 0.57250 1.000 1.142 Ca 0.66740 0.12320 0.35950 1.000 0.966 P 0.29680 0.11040 0.44570 1.000 0.654 P 0.08450 0.11890 0.77570 1.000 0.779 P 0.72810 0.14070 0.02920 1.000 0.573 O 0.46960 0.11120 0.46600 1.000 1.076 O 0.23610 0.20380 0.50650 1.000 0.635 O 0.23440 0.01250 0.49850 1.000 0.860 O 0.22800 0.11350 0.30390 1.000 0.912 O 0.25580 0.11800 0.82830 1.000 1.285 O 0.00890 0.21620 0.81030 1.000 0.946 O 0.03490 0.10830 0.63540 1.000 0.883 O 0.00210 0.03020 0.82930 1.000 0.829 O 0.55740 0.14290 0.00030 1.000 1.009 O 0.79490 0.23590 0.97540 1.000 0.698 O 0.79120 0.13990 0.17090 1.000 0.737 O 0.78660 0.04290 0.97290 1.000 0.827 O 0.95320 0.11110 0.39520 1.000 0.555 O 0.06780 0.14900 0.07970 1.000 0.771 O 0.51750 0.01240 0.21430 1.000 1.380 O 0.47830 0.23720 0.23830 1.000 1.374 O 0.67020 0.38430 0.19640 1.000 2.051 H 0.43110 0.97910 0.24060 1.000 0.039 H 0.60350 0.93670 0.19290 1.000 0.039 H 0.54460 0.27190 0.24630 1.000 0.039 H 0.41500 0.26800 0.24820 1.000 0.039 H 0.71460 0.33090 0.18850 1.000 0.039 H 0.62750 0.43300 0.12040 1.000 0.039 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 12 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 22.25856524 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.21 100.00 8.6612 1 0 0 12.25 1.37 7.2257 1 1 0 15.79 23.75 5.6127 0 2 1 16.30 15.17 5.4385 0 0 2 17.66 1.08 5.0231 0 1 2 17.96 1.55 4.9392 -1 2 1 19.68 1.33 4.5103 1 2 1 20.51 8.84 4.3306 2 0 0 21.61 2.08 4.1119 2 1 0 23.56 1.72 3.7768 -1 3 1 23.67 3.86 3.7583 -2 0 2 24.64 1.99 3.6127 -2 1 2 27.22 9.97 3.2762 0 4 0 28.13 7.93 3.1724 0 2 3 28.28 1.55 3.1553 -1 2 3 29.07 2.29 3.0713 -2 3 1 29.14 2.79 3.0643 1 4 0 29.28 2.64 3.0503 1 1 3 29.73 2.04 3.0054 -2 1 3 30.97 19.06 2.8871 3 0 0 31.40 5.84 2.8490 -2 3 2 31.63 14.23 2.8291 1 2 3 31.74 1.89 2.8195 3 1 0 31.89 8.01 2.8064 0 4 2 32.04 8.80 2.7931 -2 2 3 32.19 4.33 2.7812 -3 0 2 32.22 1.45 2.7782 -1 3 3 32.55 32.09 2.7510 -1 4 2 32.56 8.24 2.7500 -1 0 4 32.94 13.14 2.7193 0 0 4 34.32 7.29 2.6128 2 4 0 34.56 23.43 2.5953 1 4 2 35.23 1.83 2.5478 1 3 3 35.44 5.75 2.5327 -2 0 4 36.38 4.20 2.4696 -2 4 2 36.38 6.01 2.4696 3 2 1 41.38 2.88 2.1819 -1 1 5 41.70 2.16 2.1661 3 4 0 41.71 10.27 2.1653 4 0 0 41.83 2.79 2.1595 -4 0 2 42.20 2.86 2.1414 0 6 1 42.31 1.22 2.1363 4 1 0 42.52 1.13 2.1261 2 0 4 42.56 2.31 2.1241 0 5 3 43.15 2.07 2.0965 -1 2 5 43.24 3.24 2.0924 0 4 4 43.85 2.45 2.0646 0 2 5 43.94 2.04 2.0607 1 6 1 46.42 2.88 1.9560 4 2 1 47.36 6.15 1.9194 3 4 2 48.44 3.67 1.8792 -4 0 4 48.67 1.34 1.8709 0 6 3 49.40 1.34 1.8450 0 7 1 50.52 1.14 1.8064 4 4 0 50.95 1.49 1.7924 1 6 3 50.95 1.13 1.7923 2 1 5 51.23 3.24 1.7831 -2 6 3 52.21 1.08 1.7520 -3 6 1 53.61 1.30 1.7097 1 0 6 53.81 2.37 1.7035 -5 2 1 54.10 1.09 1.6953 1 1 6 54.25 2.04 1.6908 -1 5 5 54.29 1.58 1.6896 3 6 1 55.24 2.01 1.6629 4 2 3 56.04 1.16 1.6410 -5 2 3 56.15 7.15 1.6381 0 8 0 56.17 3.42 1.6375 4 4 2 56.64 1.40 1.6251 -5 3 2 57.26 9.57 1.6090 -1 4 6 58.16 2.38 1.5862 0 4 6 58.50 1.64 1.5777 -2 4 6 59.46 2.02 1.5544 4 0 4 59.62 1.07 1.5508 3 2 5 59.90 4.99 1.5441 -5 4 2 60.45 2.06 1.5314 5 4 0 61.81 1.69 1.5009 -3 4 6 63.95 1.06 1.4559 -5 5 2 65.52 2.42 1.4248 3 8 0 65.61 1.76 1.4230 5 2 3 66.05 1.45 1.4145 2 4 6 66.15 1.20 1.4127 5 4 2 66.43 1.15 1.4073 -1 8 4 66.65 1.06 1.4032 0 8 4 67.01 1.50 1.3965 -4 4 6 68.18 1.39 1.3755 -2 8 4 68.73 1.09 1.3657 6 2 1 70.30 1.21 1.3391 -5 6 3 72.69 1.90 1.3009 3 4 6 73.91 1.08 1.2823 -5 4 6 74.44 1.02 1.2746 4 0 6 81.88 1.20 1.1765 6 6 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.