Poldervaartite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080080 Dai Y S, Harlow G E, McGhie A R American Mineralogist 78 (1993) 1082-1087 Poldervaartite, Ca(Ca0.5Mn0.5)(SiO3OH)(OH), a new acid nesosilicate from the Kalahari manganese field, South Africa: Crystal structure and description CELL PARAMETERS: 9.4250 9.1610 10.5840 90.000 90.000 90.000 SPACE GROUP: Pbca ATOM X Y Z OCCUPANCY ISO(B) Ca 0.15406 0.49326 0.39021 1.000 0.724 Ca 0.51266 0.33390 0.43048 0.670 0.797 Mn 0.51266 0.33390 0.43048 0.330 0.797 Si 0.32973 0.21515 0.65939 1.000 0.579 Oh 0.25180 0.35020 0.57350 1.000 1.379 O -0.05590 0.35900 0.43680 1.000 0.932 O 0.10200 0.71010 0.28290 1.000 1.003 Oh 0.39650 0.54920 0.39800 1.000 1.232 O 0.20190 0.39860 0.18930 1.000 1.105 H 0.25700 0.07400 0.11700 1.000 2.369 H -0.08400 0.58800 0.17300 1.000 2.369 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 10.13149105 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.88 1.44 5.5815 1 1 1 16.75 13.05 5.2920 0 0 2 19.23 2.57 4.6144 1 0 2 19.38 1.80 4.5805 0 2 0 21.13 20.43 4.2037 0 2 1 21.20 22.95 4.1906 2 1 0 21.56 5.84 4.1211 1 1 2 22.82 17.67 3.8963 2 1 1 23.17 2.86 3.8392 1 2 1 25.31 24.28 3.5194 2 0 2 25.72 2.47 3.4633 0 2 2 27.14 10.36 3.2853 2 1 2 27.15 9.34 3.2846 2 2 0 27.44 100.00 3.2508 1 2 2 28.45 1.03 3.1370 2 2 1 28.72 2.00 3.1081 1 1 3 31.26 31.80 2.8611 3 1 1 31.95 21.45 2.8014 1 3 1 32.02 9.69 2.7950 0 2 3 32.07 3.56 2.7907 2 2 2 33.16 10.18 2.7015 3 0 2 33.19 1.81 2.6989 2 1 3 33.44 11.41 2.6797 1 2 3 33.88 19.84 2.6460 0 0 4 34.62 29.99 2.5912 3 1 2 35.01 18.34 2.5627 2 3 0 35.23 2.56 2.5475 1 0 4 35.24 1.16 2.5465 1 3 2 35.68 20.23 2.5165 3 2 1 36.06 4.19 2.4907 2 3 1 36.61 6.30 2.4544 1 1 4 37.41 49.88 2.4040 2 2 3 38.70 3.75 2.3269 3 2 2 39.04 1.85 2.3072 2 0 4 39.05 5.39 2.3065 2 3 2 39.32 6.45 2.2912 0 2 4 39.65 1.15 2.2729 3 1 3 40.29 1.44 2.2384 0 4 1 40.44 6.73 2.2307 4 1 1 40.52 2.50 2.2263 1 2 4 41.97 6.93 2.1525 4 0 2 42.14 1.51 2.1443 3 3 1 43.03 2.93 2.1019 0 4 2 43.18 6.70 2.0953 4 2 0 43.65 9.51 2.0734 2 3 3 43.96 3.41 2.0599 2 4 0 44.06 2.56 2.0554 4 2 1 44.15 13.76 2.0515 1 4 2 44.78 1.28 2.0238 3 0 4 44.79 2.28 2.0233 3 3 2 44.83 2.10 2.0219 2 4 1 45.92 3.14 1.9762 3 1 4 46.42 1.69 1.9562 1 3 4 46.62 9.10 1.9481 4 2 2 47.32 8.98 1.9210 0 4 3 47.36 2.60 1.9196 2 4 2 47.45 4.35 1.9161 4 1 3 48.34 2.59 1.8828 1 2 5 48.36 1.28 1.8823 1 4 3 48.82 2.17 1.8655 4 3 0 49.22 1.88 1.8512 3 2 4 49.52 1.60 1.8408 2 3 4 49.62 5.46 1.8372 4 3 1 50.67 1.92 1.8015 4 2 3 51.35 14.53 1.7793 2 2 5 51.36 10.75 1.7789 2 4 3 51.46 6.18 1.7757 5 0 2 51.83 3.71 1.7640 0 0 6 51.97 1.30 1.7597 4 0 4 52.49 1.14 1.7433 5 1 2 52.80 2.60 1.7339 1 0 6 52.87 2.95 1.7317 0 4 4 52.99 2.21 1.7281 4 1 4 53.12 8.41 1.7241 3 1 5 53.57 6.66 1.7108 1 3 5 53.81 3.21 1.7036 1 1 6 53.83 2.81 1.7032 1 4 4 53.84 5.60 1.7029 1 5 2 54.39 2.27 1.6870 3 3 4 55.50 6.95 1.6557 5 2 2 55.63 4.00 1.6521 2 0 6 55.74 2.51 1.6491 4 3 3 55.98 4.68 1.6426 4 2 4 55.99 10.86 1.6423 4 4 0 56.11 2.20 1.6392 3 2 5 56.38 2.20 1.6320 2 3 5 56.61 1.07 1.6258 2 1 6 56.63 1.32 1.6254 2 4 4 56.77 5.54 1.6216 1 2 6 57.52 4.26 1.6023 1 5 3 58.17 5.92 1.5859 5 3 1 58.78 2.76 1.5708 6 0 0 59.01 11.60 1.5653 3 5 1 59.48 2.95 1.5541 2 2 6 60.20 1.74 1.5371 2 5 3 60.28 6.34 1.5353 5 0 4 60.29 2.83 1.5350 5 3 2 60.65 3.36 1.5268 0 6 0 61.21 5.92 1.5141 5 1 4 62.36 1.79 1.4891 4 2 5 62.43 1.87 1.4874 1 5 4 62.96 4.29 1.4763 2 4 5 63.19 3.20 1.4715 6 2 1 63.40 3.12 1.4670 0 6 2 64.11 1.24 1.4525 2 6 0 64.26 1.57 1.4495 1 6 2 64.53 4.37 1.4441 3 5 3 65.09 1.12 1.4331 4 5 1 65.65 1.21 1.4223 2 1 7 67.08 2.21 1.3954 4 4 4 68.52 2.61 1.3694 6 2 3 69.16 1.77 1.3583 3 5 4 69.60 1.98 1.3507 6 0 4 69.68 3.75 1.3494 4 2 6 70.17 1.25 1.3412 1 3 7 72.09 1.74 1.3102 1 0 8 72.36 1.35 1.3059 3 2 7 72.43 1.00 1.3049 7 0 2 72.90 1.72 1.2976 4 4 5 72.94 1.27 1.2970 1 1 8 73.68 1.18 1.2858 6 4 1 73.91 1.42 1.2823 7 2 1 74.68 1.91 1.2710 0 2 8 75.80 1.88 1.2549 7 2 2 76.00 1.18 1.2521 2 7 1 76.43 1.13 1.2462 7 1 3 76.89 2.17 1.2399 5 2 6 78.10 3.72 1.2237 7 3 1 79.79 1.23 1.2020 4 4 6 80.77 2.46 1.1898 7 1 4 80.97 1.77 1.1874 2 7 3 81.77 1.76 1.1778 3 7 2 83.00 1.56 1.1635 6 4 4 83.50 3.32 1.1577 5 6 2 83.79 2.50 1.1544 0 6 6 83.85 1.51 1.1538 7 4 1 83.87 2.11 1.1536 4 0 8 84.59 1.98 1.1456 0 4 8 85.34 1.28 1.1375 4 7 1 85.36 1.84 1.1372 1 4 8 85.84 2.23 1.1320 2 5 7 86.74 1.24 1.1226 5 4 6 88.05 2.07 1.1092 8 1 3 88.31 1.19 1.1066 2 8 1 88.96 2.31 1.1002 5 3 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.