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¶ÔÓÚÎÊÌ⣺Also O4 and O5 have occupancies less than 100%, the rational for this needs to be explained.
µ«ÊÇÔÚinsÎļþÖÐO4 ºÍ O5 µÄÕ¼ÓÐÂÊÒѾ­´ïµ½100%£¬ÕâÓ¦¸ÃÔõô½âÊÍ£¿¶àл¸÷λ¸ßÊÖ£¡
insÖУºO4    5    0.136824    0.116632    0.073989    11.00000    0.08277    0.09193 =
         0.09316    0.01320    0.00709    0.00866
         O5    5    0.085121   -0.045529    0.182336    11.00000    0.09645    0.10218 =
         0.10005   -0.00476    0.02204   -0.00445
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Originally posted by jiangqibai at 2010-08-14 13:50:28:
×¢Ò⣺ÎÒ¾õµÃÄã¿´Ò»ÏÂcifÖеÄO4 O5µÄÕ¼ÓÐÂÊ

ÔÚcifÖеÄO4,O5ÊÇÕâÑùµÄ£º
O4 O 0.1368(11) 0.1166(12) 0.0740(13) 0.089(6) Uani 1 1 d U C .
O5 O 0.0849(12) -0.0456(12) 0.1821(14) 0.099(7) Uani 1 1 d U C .
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