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wujianchao7610

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In the atoms list you have included the H atoms

H2A H 0.4999 0.1136 0.3146 0.064 Uiso 0.50 1 calc PR . .
H2B H 0.5001 0.1136 0.1854 0.064 Uiso 0.50 1 calc PR . .

with occupancy of 0.5 each.  However, these 2 atoms are essentially related by the symmetry element (1-x, y, 1/2-z) with x = 0.5000.  Could you  replace these atoms with one atom and full occupancy.

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frodo-lee

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wujianchao7610(½ð±Ò+2,VIP+0): 10-6 19:14
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4Â¥2009-10-06 18:49:32
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wujianchao7610

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5Â¥2009-10-06 19:14:45
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shenying96

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