求四方晶型Bi2O2CO3的晶胞参数，以便用ms作晶胞结构图

作者 lyefoztz: 来源: 小木虫 600 12 举报帖子

如下是我自己从FindIt-[ICSD 1]中得到的四方晶型Bi2O2CO3的晶胞参数，做出的超晶胞结构图如图1所示，但文献中报道的是如图2所示的超晶胞结构图，不知道是我的作图方法有误，还是如下我自己作图的晶胞参数有误？请虫子高手们教教我正确的作图方法或赐予我正确的四方晶型Bi2O2CO3的晶胞参数，拜托了，万分感谢！
Chem Name Bismuth Dioxide Carbonate
Structured  Bi2 O2 C O3
Sum       C1 Bi2 O5
ANX       AB2X5
Min Name Bismutite
D(calc)    8.27
Title    On the crystal structure of Bi2 O2 C O3 (bismutite) and Ca Bi2 O2 (C
         O3)2 (beyerite)
Author(s) Lagercrantz, A.;Sillen, L.G.
Reference Arkiv foer Kemi, Mineralogi och Geologi, A
         (1948), 25(2), 1-21
Unit Cell 3.867 3.867 13.686 90. 90. 90.
Vol       204.66
Z          2
Space Group I 4/m m m
SG Number 139
Cryst Sys tetragonal
Pearson    tI16
Wyckoff    m2 h e2 d b
Red Cell I  3.867 3.867 7.369 105.211 105.211 89.999 102.328
Trans Red 1.000 0.000 0.000 / 0.000 -1.000 0.000 / -0.500 0.500 -0.500
Comments O of CO3 split on 6 different positions
         Total SOF on at least one site differs from unity (SOF <
         0.997 resp. SOF > 1.003)
         Compound with mineral name: Bismutite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-6504
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 41-1488
         X-ray diffraction from single crystal
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Bi 1  +3 4 e 0          0          0.160(3)    1.       0
O 1  -2 4 d 0          0.5       0.25          1.       0
C 1  +4 2 b 0          0          0.5          1.       0
O 2  -2 4 e 0          0          0.591       0.25    0
O 3  -2 16 m  0.114    0.114    0.579       0.125    0
O 4  -2 16 m  0.197    0.197    0.546       0.125    0
O 5  -2 8 h 0.228    0.228    0.5          0.125    0
*end for ICSD #36245

自画的四方晶型Bi2O2CO3的超晶胞图

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