问题在：

http://blog.sciencenet.cn/home.php?mod=space&uid=2321&do=wall

回答如下：

根据你提供的信息（ICSD #33243：单斜钒酸铋）。

ICSD 33243数据（摘要）如下：

Structured  Bi (V O4)

Unit Cell   5.197 5.096 11.702 90. 90. 90.4

Space Group I 1 1 2/b

SG Number   15

Atom  #   OX   SITE      x           y           z     SOF

 Bi   1  +3    4 e   0           0.25      0.6337(1)    1.

 V    1  +5    4 e   0           0.25      0.1352(5)    1.

 O    1  -2    8 f   0.149(3)    0.506(8)    0.210(2)     1.

 O    2  -2    8 f   0.258(3)    0.379(8)    0.451(2)     1.

*end for    ICSD #33243

在国际空间群表里，15号空间群有6种表达方式：

Uniq-b轴有三种晶胞，Uniq-c轴有三种晶胞，共有6种。

注意，6种晶胞对应一个空间群编号，但是6种晶胞的Patterson symmetry符号不同。例如，你的数据（ICSD #33243）对应I 1 1 2/b，根据这个符号确定空间群表里的具体晶胞选择。根据Unit Cell的（5.197 5.096 11.702 90. 90. 90.4）

信息，可以确定属于Uniq-c轴，对应的晶胞如下：

注意，原子坐标的数据是和晶胞数据对应的。

BiVO4的原子环境数据如下：

"a=",5.197,"b=",5.096,"c=",11.702,"Delta=",.005

1

"4e-Bi"," is a reference atom"

"      Cartesian =  ",-2.5896,-1.274,1.5681

"      SP coordinates=",0,.25,.634

"",1,1,"The shell structure as a cluster:","shell","No",1

"      d of neighbors from the reference atom =",2.3434

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",2.94

"      Neighbor atom:","8f-1-O"

"      Cartesian =  ",-3.3726,-.0306,3.3936

"      SP coordinates=  ",-.149,.494,.79

"      Neighbor atom:","8f-1-O"

"      Cartesian =  ",-1.8066,-2.5174,3.3936

"      SP coordinates=  ",.149,.006,.79

"",1,2,"The shell structure as a cluster:","shell","No",2

"      d of neighbors from the reference atom =",2.3734

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",4.4

"      Neighbor atom:","8f-1-O"

"      Cartesian =  ",-4.4051,-2.5174,2.4574

"      SP coordinates=  ",-.351,.006,.71

"      Neighbor atom:","8f-1-O"

"      Cartesian =  ",-.7741,-.0306,2.4574

"      SP coordinates=  ",.351,.494,.71

"",1,3,"The shell structure as a cluster:","shell","No",3

"      d of neighbors from the reference atom =",2.5292

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",4.65

"      Neighbor atom:","8f-2-O"

"      Cartesian =  ",-3.9436,.6166,.5734

"      SP coordinates=  ",-.258,.621,.549

"      Neighbor atom:","8f-2-O"

"      Cartesian =  ",-1.2356,-3.1645,.5734

"      SP coordinates=  ",.258,-.121,.549

"",1,4,"The shell structure as a cluster:","shell","No",4

"      d of neighbors from the reference atom =",2.6084

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",2.98

"      Neighbor atom:","8f-2-O"

"      Cartesian =  ",-3.9258,-1.9313,-.5734

"      SP coordinates=  ",-.258,.121,.451

"      Neighbor atom:","8f-2-O"

"      Cartesian =  ",-1.2534,-.6166,-.5734

"      SP coordinates=  ",.258,.379,.451

"",1,5,"The shell structure as a cluster:","shell","No",5

"      d of neighbors from the reference atom =",3.6058

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",6.93

"      Neighbor atom:","8f-2-O"

"      Cartesian =  ",-3.9081,-4.4793,.5734

"      SP coordinates=  ",-.258,-.379,.549

"      Neighbor atom:","8f-2-O"

"      Cartesian =  ",-1.2712,1.9313,.5734

"      SP coordinates=  ",.258,.879,.549

"",1,6,"The shell structure as a cluster:","shell","No",6

"      d of neighbors from the reference atom =",3.6266

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",7.25

"      Neighbor atom:","4e-V"

"      Cartesian =  ",-5.1703,-3.8219,1.5798

"      SP coordinates=  ",-.5,-.25,.635

"      Neighbor atom:","4e-V"

"      Cartesian =  ",-.0089,1.274,1.5798

"      SP coordinates=  ",.5,.75,.635

2

"4e-V"," is a reference atom"

"      Cartesian =  ",-2.5896,-1.274,-4.2712

"      SP coordinates=",0,.25,.135

"",2,1,"The shell structure as a cluster:","shell","No",1

"      d of neighbors from the reference atom =",1.7431

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",2.85

"      Neighbor atom:","8f-2-O"

"      Cartesian =  ",-3.8519,-.6166,-5.2776

"      SP coordinates=  ",-.242,.379,.049

"      Neighbor atom:","8f-2-O"

"      Cartesian =  ",-1.3273,-1.9313,-5.2776

"      SP coordinates=  ",.242,.121,.049

"",2,2,"The shell structure as a cluster:","shell","No",2

"      d of neighbors from the reference atom =",1.7486

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",3.02

"      Neighbor atom:","8f-1-O"

"      Cartesian =  ",-3.3549,-2.5785,-3.3936

"      SP coordinates=  ",-.149,-.006,.21

"      Neighbor atom:","8f-1-O"

"      Cartesian =  ",-1.8244,.0306,-3.3936

"      SP coordinates=  ",.149,.506,.21

"",2,3,"The shell structure as a cluster:","shell","No",3

"      d of neighbors from the reference atom =",2.89

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",4.5

"      Neighbor atom:","8f-1-O"

"      Cartesian =  ",-4.4229,.0306,-2.4574

"      SP coordinates=  ",-.351,.506,.29

"      Neighbor atom:","8f-1-O"

"      Cartesian =  ",-.7564,-2.5785,-2.4574

"      SP coordinates=  ",.351,-.006,.29

"",2,4,"The shell structure as a cluster:","shell","No",4

"      d of neighbors from the reference atom =",3.1239

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",4.53

"      Neighbor atom:","8f-2-O"

"     Cartesian =  ",-3.8341,-3.1645,-6.4244

"      SP coordinates=  ",-.242,-.121,-.049

"      Neighbor atom:","8f-2-O"

"      Cartesian =  ",-1.3451,.6166,-6.4244

"      SP coordinates=  ",.242,.621,-.049

"",2,5,"The shell structure as a cluster:","shell","No",5

"      d of neighbors from the reference atom =",3.6266

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",7.25

"      Neighbor atom:","4e-Bi"

"      Cartesian =  ",-5.1703,-3.8219,-4.2829

"      SP coordinates=  ",-.5,-.25,.134

"      Neighbor atom:","4e-Bi"

"      Cartesian =  ",-.0089,1.274,-4.2829

"      SP coordinates=  ",.5,.75,.134

"",2,6,"The shell structure as a cluster:","shell","No",6

"      d of neighbors from the reference atom =",3.652

"      The number of neighbor atoms"," N=",2,"and"

"      the number of shortest bonds formed by these atoms=",1

"      and the shortest bond length=",7.3

"      Neighbor atom:","4e-Bi"

"      Cartesian =  ",-5.2059,1.274,-4.2829

"      SP coordinates=  ",-.5,.75,.134

"      Neighbor atom:","4e-Bi"

"      Cartesian =  ",.0267,-3.8219,-4.2829

"      SP coordinates=  ",.5,-.25,.134

3

"8f-1-O"," is a reference atom"

"      Cartesian =  ",-1.8066,-2.5174,3.3936

"      SP coordinates=",.149,.006,.79

"",3,1,"The shell structure as a cluster:","shell","No",1

"      d of neighbors from the reference atom =",1.7486

"      The number of neighbor atoms"," N=",1,"and"

"      the number of shortest bonds formed by these atoms=",0

"      and the shortest bond length=",0

"      Neighbor atom:","4e-V"

"      Cartesian =  ",-2.5718,-3.8219,4.2712

"      SP coordinates=  ",0,-.25,.865

"",3,2,"The shell structure as a cluster:","shell","No",2

"      d of neighbors from the reference atom =",2.3434

"      The number of neighbor atoms"," N=",1,"and"

"      the number of shortest bonds formed by these atoms=",0

"      and the shortest bond length=",0

"      Neighbor atom:","4e-Bi"

"      Cartesian =  ",-2.5896,-1.274,1.5681

"      SP coordinates=  ",0,.25,.634

"",3,3,"The shell structure as a cluster:","shell","No",3

"      d of neighbors from the reference atom =",2.3734

"      The number of neighbor atoms"," N=",1,"and"

"      the number of shortest bonds formed by these atoms=",0

"      and the shortest bond length=",0

"      Neighbor atom:","4e-Bi"

"      Cartesian =  ",.0089,-1.274,4.2829

"      SP coordinates=  ",.5,.25,.866

4

"8f-2-O"," is a reference atom"

"      Cartesian =  ",-1.3273,-1.9313,-5.2776

"      SP coordinates=",.242,.121,.049

"",4,1,"The shell structure as a cluster:","shell","No",1

"      d of neighbors from the reference atom =",1.7431

"      The number of neighbor atoms"," N=",1,"and"

"      the number of shortest bonds formed by these atoms=",0

"      and the shortest bond length=",0

"      Neighbor atom:","4e-V"

"      Cartesian =  ",-2.5896,-1.274,-4.2712

"      SP coordinates=  ",0,.25,.135

"",4,2,"The shell structure as a cluster:","shell","No",2

"      d of neighbors from the reference atom =",2.5293

"      The number of neighbor atoms"," N=",1,"and"

"      the number of shortest bonds formed by these atoms=",0

"      and the shortest bond length=",0

"      Neighbor atom:","4e-Bi"

"      Cartesian =  ",.0267,-3.8219,-4.2829

"      SP coordinates=  ",.5,-.25,.134

"",4,3,"The shell structure as a cluster:","shell","No",3

"      d of neighbors from the reference atom =",2.6084

"      The number of neighbor atoms"," N=",1,"and"

"      the number of shortest bonds formed by these atoms=",0

"      and the shortest bond length=",0

"      Neighbor atom:","4e-Bi"

"      Cartesian =  ",.0089,-1.274,-7.4191

"      SP coordinates=  ",.5,.25,-.134

更多的数据可下载：

BiVO4-15-Mono-Uniq-c-AEC-1-原子输出- .005.rar

BiVO4-15-Mono-Uniq-c-AEC-1-配位数-简化版-修改- .005.rar