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zuocuiping木虫 (职业作家)
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cif文件原子坐标怎么得到
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请问一下 cif文件中原子坐标怎么计算得到呢？ 比如 *data for ICSD #50364 Coll Code 50364 Rec Date 1999/11/30 Mod Date 2006/04/01 Chem Name Calcium Titanate Structured Ca (Ti O3) Sum Ca1 O3 Ti1 ANX ABX3 D(calc) 4.04 Title Synthesis and crystal structure refinement of (1-x)Ca Ti O3 (x)(La1/3 Nd1/3) Ti O3 Author(s) Cho, N.W.;Sung, K.P.;Chang, S.-C. Reference RIST Yongu Nonmun (RIST Research Papers) (1998), 12, 116-123 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 5.3779 7.6375 5.4401 90. 90. 90. Vol 223.45 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP20 Wyckoff d c2 b R Value .0309 Red Cell P 5.377 5.440 7.637 89.999 89.999 90 223.445 Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000 Comments Stable up to 1330 K (2nd ref., Tomaszewski), 1330-1533 K: I4/mcm, above Pm3-m The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-0056 The structure has been assigned a PDF number (experimental powder diffraction data): 22-153 Rietveld profile refinement applied Structure type : GdFeO3 X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ca 1 +2 4 c 0 0.25 0.0167 1. 0 Ti 1 +4 4 b 0 0 0.5 1. 0 O 1 -2 4 c 0.4176 0.25 0.0038 1. 0 O 2 -2 8 d 0.2783 0.0422 0.2098 1. 0 *end for ICSD #50364 其原子坐标怎么得到呢？ 谢谢 |
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