化学学科

跪求懂.cif的同学老师帮助啊？

各位哥哥姐姐同学老师，跪求大家来看看这个，急需埃洛石HNTs的.cif文件，找了很久这边有一个之前前辈的回答，我将回答粘贴到下面，原作者说将下面回答粘贴复制到文本改后缀就可以，但我根据人家的回答做出来不对啊，希望懂的人能帮我看看哪有问题啊？？？谢谢大家了，真的急需，麻烦您了啊！！！

*data for ICSD #26716
Coll Code 26716
Rec  Date 1980/1/1/星期二
Mod  Date 2007/8/1/星期三
Chem Name Dialuminium Disilicon Trioxide Octahydroxide
Structured  Al2 Si2 O3 (O H)8
Sum       H8 Al2 O11 Si2
ANX       A2B2X11
Min Name Halloysite
D(calc)    2.09
Title    Ueber die Struktur von Halloysit und Metahalloysit.
Author(s) Mehmel, M.
Reference Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)
         (1935), 90, 35-43
Unit Cell 5.2 8.92 10.25 90. 100. 90.
Vol       468.21
Z          2
Space Group C 1 m 1
SG Number 8
Cryst Sys monoclinic
Pearson    mS46
Wyckoff    b6 a3
Red Cell C  5.162 5.162 10.25 95.017 95.017 119.519 234.107
Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000
Comments With Si2 O3 (O H)2- and Al2 (O H)6-sheets, wrong structure
         Compound with mineral name: Halloysite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-074-1022
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 29-1489
         Standard deviation missing in cell constants
         X-ray diffraction (powder)
         Unusual difference between calculated and measured density
         No R value given in the paper.
         At least one temperature factor missing in the paper.
         Coordinates are those given in the paper but are obviously
         wrong.
         Position of 16 Elements of H Are Undetermined.
Atom  # OX SITE    x          y          z          SOF    H
Al 1  +3 4 b 0.25       0.167    0             1.       0
Si 1  +4 4 b 0.008    0.167    -.444       1.       0
O 1  -2 4 b -.046    -.167    0.118       1.       H1
O 2  -2 2 a -.046    0          0.118       1.       H1
O 3  -2 4 b -.046    0.333    0.397       1.       H1
O 4  -2 4 b -.046    -.167    -.118       1.       H1
O 5  -2 2 a -.046    0          -.118       1.       H1
O 6  -2 2 a 0.283    0          -.375       1.       0
O 7  -2 4 b 0.033    0.25       -.375       1.       0
Std. Notes  Transformation Method: Tidy
         TRANS  Origin  .95400 0 .88200
Std. Cell 5.2000 8.9200 10.2500 90 100.000 90
Std. Vol. 468.21
Std. Z    2
Std. SG    C1M1
Std. Atom
Atom  # OX SITE    x          y          z          SOF
Al 1  +3 4 b .29600    .16700    .11800       1.
Si 1  +4 4 b .05400    .16700    .67400       1.
O 1  -2 4 b .00000    .16700    .23600       1.
O 2  -2 2 a .00000    0          .23600       1.
O 3  -2 4 b .00000    .33300    .51500       1.
O 4  -2 4 b .00000    .16700    .00000       1.
O 5  -2 2 a .00000    0          .00000       1.
O 6  -2 2 a .32900    0          .74300       1.
O 7  -2 4 b .07900    .25000    .74300       1.
*end for ICSD #26716 显示全部