博文
ABAB…堆垛的hcp晶体中：A层和B层原子的空间关系
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ABAB…堆垛的hcp晶体中：A层和B层原子的空间关系
（c轴垂直于纸面，指向读者）
在位置C，不堆垛任何原子，而把原子堆垛在位置A和位置B。如果以位置C层为基面，定义位置B层的高度（z坐标）为1/4，那么，位置A层的高度（z坐标）就是3/4。如此堆垛原子后，对应于上图中的蓝色晶胞（oabc坐标系）里只有两个原子：（1/3,2/3,1/4），（2/3,1/3,3/4）。
这种堆垛就是ABABAB…。
需要强调的是：
B原子位于B层，其坐标为（1/3,2/3,1/4），距底座C的距离为z=1/4；
A原子位于A层，其坐标为（2/3,1/3,3/4），距底座C的距离为z=3/4；
A原子和B原子的对话（以Zn晶体为例，有量纲时单位为埃）
"a=",2.665,"b=",2.665,"c=",4.947,"Delta=",.005
A原子说：我家住在2c；
B原子说：我家也住在2c；
A原子：有6个近邻，距我是2.6649；（近邻分布见附录3）
B原子：有6个近邻，距我是2.6649；（近邻分布见附录3）
A原子：有6个第二近邻，距我是2.9121；（近邻分布见附录3）
B原子：有6个第二近邻，距我是2.9121；（近邻分布见附录3）
A原子：有6个第三近邻，距我是3.9457；（近邻分布见附录3）
B原子：有6个第三近邻，距我是3.9457；（近邻分布见附录3）
A原子：有6个第四近邻，距我是4.6159；（近邻分布见附录3）
B原子：有6个第四近邻，距我是4.6159；（近邻分布见附录3）
A原子：有12个第五近邻，距我是4.7659；（近邻分布见附录3）
B原子：有12个第五近邻，距我是4.7659；（近邻分布见附录3）
A原子：有2个第六近邻，距我是4.947；（近邻分布见附录3）
B原子：有2个第六近邻，距我是4.947；（近邻分布见附录3）
附录1：分别以A原子和B原子为参照中心的空间关系数据
Cartesian－笛卡尔坐标
SP coordinates－晶体学坐标
（计算机输出格式）
（1）以Zn（1/3,2/3,1/4）（B原子）为中心看周围：
"2c-Zn"," is a referenceatom"
" Cartesian = ",1.3325,.7709,-1.2368
" SPcoordinates=",.333,.667,.25
"",1,1,"Theshell structure as a cluster:","shell","No",1
" d of neighbors from the reference atom=",2.6649
" The number of neighbor atoms","N=",6,"and"
" the number of shortest bonds formed bythese atoms=",6
" and the shortest bond length=",2.66
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,.7709,-1.2368
" SP coordinates= ",-.667,-.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,-1.5371,-1.2368
" SP coordinates= ",.333,-.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,3.0788,-1.2368
" SP coordinates= ",-.667,.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,-1.5371,-1.2368
" SP coordinates= ",1.333,.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,3.0788,-1.2368
" SP coordinates= ",.333,1.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,.7709,-1.2368
" SP coordinates= ",1.333,1.667,.25
"",1,2,"Theshell structure as a cluster:","shell","No",2
" d of neighbors from the reference atom=",2.9121
" The number of neighbor atoms","N=",6,"and"
" the number of shortest bonds formed bythese atoms=",6
" and the shortest bond length=",2.66
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,1.5371,-3.7102
" SP coordinates= ",-.333,.333,-.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,1.5371,1.2368
" SP coordinates= ",-.333,.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,-.7709,-3.7102
" SP coordinates= ",.667,.333,-.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,-.7709,1.2368
" SP coordinates= ",.667,.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,1.5371,-3.7102
" SP coordinates= ",.667,1.333,-.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,1.5371,1.2368
" SP coordinates= ",.667,1.333,.75
"",1,3,"Theshell structure as a cluster:","shell","No",3
" d of neighbors from the reference atom=",3.9457
" The number of neighbor atoms","N=",6,"and"
" the number of shortest bonds formed bythese atoms=",3
" and the shortest bond length=",4.95
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,-.7709,-3.7102
" SP coordinates= ",-.333,-.667,-.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,-.7709,1.2368
" SP coordinates= ",-.333,-.667,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,3.8451,-3.7102
" SP coordinates= ",-.333,1.333,-.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,3.8451,1.2368
" SP coordinates= ",-.333,1.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,-.7709,-3.7102
" SP coordinates= ",1.667,1.333,-.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,-.7709,1.2368
" SP coordinates= ",1.667,1.333,.75
"",1,4,"Theshell structure as a cluster:","shell","No",4
" d of neighbors from the reference atom=",4.6159
" The number of neighbor atoms","N=",6,"and"
" the number of shortest bonds formed bythese atoms=",6
" and the shortest bond length=",4.62
" Neighbor atom:","2c-Zn"
" Cartesian = ",-2.665,-1.5371,-1.2368
" SP coordinates= ",-.667,-1.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",-2.665,3.0788,-1.2368
" SP coordinates= ",-1.667,-.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,-3.8451,-1.2368
" SP coordinates= ",1.333,-.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,5.3868,-1.2368
" SP coordinates= ",-.667,1.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",5.33,-1.5371,-1.2368
" SP coordinates= ",2.333,1.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",5.33,3.0788,-1.2368
" SP coordinates= ",1.333,2.667,.25
"",1,5,"Theshell structure as a cluster:","shell","No",5
" d of neighbors from the reference atom=",4.7659
" The number of neighbor atoms","N=",12,"and"
" the number of shortest bonds formed bythese atoms=",6
" and the shortest bond length=",2.66
" Neighbor atom:","2c-Zn"
" Cartesian = ",-3.9975,-3.8451,-6.1838
" SP coordinates= ",-.667,-2.333,-.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",-3.9975,-3.8451,-1.2368
" SP coordinates= ",-.667,-2.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",-2.665,-6.153,-6.1838
" SP coordinates= ",.333,-2.333,-.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",-2.665,-6.153,-1.2368
" SP coordinates= ",.333,-2.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,.7709,-6.1838
" SP coordinates= ",-.667,-.333,-.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,.7709,-1.2368
" SP coordinates= ",-.667,-.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,.7709,-6.1838
" SP coordinates= ",.333,.667,-.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,.7709,-1.2368
" SP coordinates= ",.333,.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,-6.153,-6.1838
" SP coordinates= ",2.333,-.333,-.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,-6.153,-1.2368
" SP coordinates= ",2.333,-.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,-3.8451,-6.1838
" SP coordinates= ",2.333,.667,-.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,-3.8451,-1.2368
" SP coordinates= ",2.333,.667,.25
"",1,6,"Theshell structure as a cluster:","shell","No",6
" d of neighbors from the reference atom=",4.947
" The number of neighbor atoms","N=",2,"and"
" the number of shortest bonds formed bythese atoms=",1
" and the shortest bond length=",9.89
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,.7709,-6.1838
" SP coordinates= ",.333,.667,-.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,.7709,3.7102
" SP coordinates= ",.333,.667,1.25
（2）以Zn（2/3,1/3,3/4）（A原子）为中心看周围：
"2c-Zn"," is a referenceatom"
" Cartesian = ",1.3325,-.7709,1.2368
" SPcoordinates=",.667,.333,.75
"",1,1,"Theshell structure as a cluster:","shell","No",1
" d of neighbors from the reference atom=",2.6649
" The number of neighbor atoms","N=",6,"and"
" the number of shortest bonds formed bythese atoms=",6
" and the shortest bond length=",2.66
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,-.7709,1.2368
" SP coordinates= ",-.333,-.667,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,-3.0788,1.2368
" SP coordinates= ",.667,-.667,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,1.5371,1.2368
" SP coordinates= ",-.333,.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,-3.0788,1.2368
" SP coordinates= ",1.667,.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,1.5371,1.2368
" SP coordinates= ",.667,1.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,-.7709,1.2368
" SP coordinates= ",1.667,1.333,.75
"",1,2,"Theshell structure as a cluster:","shell","No",2
" d of neighbors from the reference atom=",2.9121
" The number of neighbor atoms","N=",6,"and"
" the number of shortest bonds formed bythese atoms=",6
" and the shortest bond length=",2.66
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,-1.5371,-1.2368
" SP coordinates= ",.333,-.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,-1.5371,3.7102
" SP coordinates= ",.333,-.333,1.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,.7709,-1.2368
" SP coordinates= ",.333,.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,.7709,3.7102
" SP coordinates= ",.333,.667,1.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,-1.5371,-1.2368
" SP coordinates= ",1.333,.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,-1.5371,3.7102
" SP coordinates= ",1.333,.667,1.25
"",1,3,"Theshell structure as a cluster:","shell","No",3
" d of neighbors from the reference atom=",3.9457
" The number of neighbor atoms","N=",6,"and"
" the number of shortest bonds formed bythese atoms=",3
" and the shortest bond length=",4.95
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,-5.3868,1.2368
" SP coordinates= ",.667,-1.667,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,-5.3868,6.1838
" SP coordinates= ",.667,-1.667,1.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,-.7709,1.2368
" SP coordinates= ",.667,.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,-.7709,6.1838
" SP coordinates= ",.667,.333,1.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,-5.3868,1.2368
" SP coordinates= ",2.667,.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,-5.3868,6.1838
" SP coordinates= ",2.667,.333,1.75
"",1,4,"Theshell structure as a cluster:","shell","No",4
" d of neighbors from the reference atom=",4.6159
" The number of neighbor atoms","N=",6,"and"
" the number of shortest bonds formed bythese atoms=",6
" and the shortest bond length=",4.62
" Neighbor atom:","2c-Zn"
" Cartesian = ",-2.665,-7.6947,1.2368
" SP coordinates= ",.667,-2.667,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",-2.665,-3.0788,1.2368
" SP coordinates= ",-.333,-1.667,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,-10.0027,1.2368
" SP coordinates= ",2.667,-1.667,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,-.7709,1.2368
" SP coordinates= ",.667,.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",5.33,-7.6947,1.2368
" SP coordinates= ",3.667,.333,.75
" Neighbor atom:","2c-Zn"
" Cartesian = ",5.33,-3.0788,1.2368
" SP coordinates= ",2.667,1.333,.75
"",1,5,"Theshell structure as a cluster:","shell","No",5
" d of neighbors from the reference atom=",4.7659
" The number of neighbor atoms","N=",12,"and"
" the number of shortest bonds formed bythese atoms=",2
" and the shortest bond length=",2.66
" Neighbor atom:","2c-Zn"
" Cartesian = ",-2.665,-1.5371,-1.2368
" SP coordinates= ",-.667,-1.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",-2.665,-1.5371,3.7102
" SP coordinates= ",-.667,-1.333,1.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,-3.8451,-1.2368
" SP coordinates= ",.333,-1.333,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",-1.3325,-3.8451,3.7102
" SP coordinates= ",.333,-1.333,1.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,3.0788,-1.2368
" SP coordinates= ",-.667,.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",0,3.0788,3.7102
" SP coordinates= ",-.667,.667,1.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,3.0788,-1.2368
" SP coordinates= ",.333,1.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",2.665,3.0788,3.7102
" SP coordinates= ",.333,1.667,1.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,-3.8451,-1.2368
" SP coordinates= ",2.333,.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",3.9975,-3.8451,3.7102
" SP coordinates= ",2.333,.667,1.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",5.33,-1.5371,-1.2368
" SP coordinates= ",2.333,1.667,.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",5.33,-1.5371,3.7102
" SP coordinates= ",2.333,1.667,1.25
"",1,6,"Theshell structure as a cluster:","shell","No",6
" d of neighbors from the reference atom=",4.947
" The number of neighbor atoms","N=",2,"and"
" the number of shortest bonds formed bythese atoms=",1
" and the shortest bond length=",9.89
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,-.7709,-3.7102
" SP coordinates= ",.667,.333,-.25
" Neighbor atom:","2c-Zn"
" Cartesian = ",1.3325,-.7709,6.1838
" SP coordinates= ",.667,.333,1.75
附录2 晶体空间原子配对的数据（按照键长排列）
"a=",2.665,"b=",2.665,"c=",4.947,"Delta=",.005
1," Thedistance of","2c-Zn","and","2c-Zn"," d===",2.6649
" Coordinates of these two atoms:"
" ","2c-Zn",":","Cartesian=",1.3325,-.7709,1.2368
" SP coordinates=",.667,.333,.75
" ","2c-Zn",":","Cartesian=",2.665,-3.0788,1.2368
" SPcoordinates=",1.667,.333,.75
" Neighbors of","2c-Zn","at",1.3325,-.7709,1.2368,"N=",6,"Is(EET)=",6
" SPcoordinates=",.667,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",-1.3325,-.7709,1.2368
" SPcoordinates=",-.333,-.667,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",0,-3.0788,1.2368
" SPcoordinates=",.667,-.667,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",0,1.5371,1.2368
" SPcoordinates=",-.333,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,-3.0788,1.2368
" SPcoordinates=",1.667,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,1.5371,1.2368
" SPcoordinates=",.667,1.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,-.7709,1.2368
" SPcoordinates=",1.667,1.333,.75
" Neighbors of","2c-Zn","at",2.665,-3.0788,1.2368,"N=",6,"Is(EET)=",6
" SPcoordinates=",1.667,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",0,-3.0788,1.2368
" SPcoordinates=",.667,-.667,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,-5.3868,1.2368
" SPcoordinates=",1.667,-.667,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,-.7709,1.2368
" SP coordinates=",.667,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,-5.3868,1.2368
" SPcoordinates=",2.667,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,-.7709,1.2368
" SP coordinates=",1.667,1.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",5.33,-3.0788,1.2368
" SPcoordinates=",2.667,1.333,.75
2," Thedistance of","2c-Zn","and","2c-Zn"," d===",2.9121
" Coordinates of these two atoms:"
" ","2c-Zn",":","Cartesian=",1.3325,.7709,-1.2368
" SPcoordinates=",.333,.667,.25
" ","2c-Zn",":","Cartesian=",2.665,1.5371,-3.7102
" SPcoordinates=",.667,1.333,-.25
" Neighbors of","2c-Zn","at",1.3325,.7709,-1.2368,"N=",6,"Is(EET)=",6
" SPcoordinates=",.333,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",0,1.5371,-3.7102
" SPcoordinates=",-.333,.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",0,1.5371,1.2368
" SPcoordinates=",-.333,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,-.7709,-3.7102
" SPcoordinates=",.667,.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,-.7709,1.2368
" SPcoordinates=",.667,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,1.5371,-3.7102
" SPcoordinates=",.667,1.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,1.5371,1.2368
" SPcoordinates=",.667,1.333,.75
" Neighbors of","2c-Zn","at",2.665,1.5371,-3.7102,"N=",6,"Is(EET)=",6
" SPcoordinates=",.667,1.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,.7709,-6.1838
" SPcoordinates=",.333,.667,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,.7709,-1.2368
" SPcoordinates=",.333,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,3.0788,-6.1838
" SP coordinates=",.333,1.667,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,3.0788,-1.2368
" SPcoordinates=",.333,1.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,.7709,-6.1838
" SP coordinates=",1.333,1.667,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,.7709,-1.2368
" SPcoordinates=",1.333,1.667,.25
3," Thedistance of","2c-Zn","and","2c-Zn"," d===",3.9457
" Coordinates of these two atoms:"
" ","2c-Zn",":","Cartesian=",1.3325,.7709,-1.2368
" SPcoordinates=",.333,.667,.25
" ","2c-Zn",":","Cartesian=",1.3325,3.8451,-3.7102
" SPcoordinates=",-.333,1.333,-.25
" Neighbors of","2c-Zn","at",1.3325,.7709,-1.2368,"N=",6,"Is(EET)=",6
" SPcoordinates=",.333,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-1.3325,-.7709,-3.7102
" SPcoordinates=",-.333,-.667,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-1.3325,-.7709,1.2368
" SPcoordinates=",-.333,-.667,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,3.8451,-3.7102
" SPcoordinates=",-.333,1.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,3.8451,1.2368
" SP coordinates=",-.333,1.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,-.7709,-3.7102
" SPcoordinates=",1.667,1.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,-.7709,1.2368
" SP coordinates=",1.667,1.333,.75
" Neighbors of","2c-Zn","at",1.3325,3.8451,-3.7102,"N=",6,"Is(EET)=",6
" SPcoordinates=",-.333,1.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-1.3325,5.3868,-6.1838
" SP coordinates=",-1.667,.667,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",-1.3325,5.3868,-1.2368
" SPcoordinates=",-1.667,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,.7709,-6.1838
" SPcoordinates=",.333,.667,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,.7709,-1.2368
" SPcoordinates=",.333,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,5.3868,-6.1838
" SPcoordinates=",.333,2.667,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,5.3868,-1.2368
" SPcoordinates=",.333,2.667,.25
4," Thedistance of","2c-Zn","and","2c-Zn"," d===",4.6159
" Coordinates of these two atoms:"
" ","2c-Zn",":","Cartesian=",1.3325,.7709,-1.2368
" SPcoordinates=",.333,.667,.25
" ","2c-Zn",":","Cartesian=",1.3325,5.3868,-1.2368
" SPcoordinates=",-.667,1.667,.25
" Neighbors of","2c-Zn","at",1.3325,.7709,-1.2368,"N=",6,"Is(EET)=",6
" SPcoordinates=",.333,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-2.665,-1.5371,-1.2368
" SPcoordinates=",-.667,-1.333,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-2.665,3.0788,-1.2368
" SPcoordinates=",-1.667,-.333,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,-3.8451,-1.2368
" SPcoordinates=",1.333,-.333,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,5.3868,-1.2368
" SP coordinates=",-.667,1.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",5.33,-1.5371,-1.2368
" SPcoordinates=",2.333,1.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",5.33,3.0788,-1.2368
" SP coordinates=",1.333,2.667,.25
" Neighbors of","2c-Zn","at",1.3325,5.3868,-1.2368,"N=",6,"Is(EET)=",6
" SPcoordinates=",-.667,1.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-2.665,3.0788,-1.2368
" SP coordinates=",-1.667,-.333,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-2.665,7.6947,-1.2368
" SPcoordinates=",-2.667,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,.7709,-1.2368
" SP coordinates=",.333,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,10.0027,-1.2368
" SPcoordinates=",-1.667,2.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",5.33,3.0788,-1.2368
" SPcoordinates=",1.333,2.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",5.33,7.6947,-1.2368
" SPcoordinates=",.333,3.667,.25
5," Thedistance of","2c-Zn","and","2c-Zn"," d===",4.7659
" Coordinates of these two atoms:"
" ","2c-Zn",":","Cartesian=",0,-3.0788,-3.7102
" SPcoordinates=",.667,-.667,-.25
" ","2c-Zn",":","Cartesian=",1.3325,.7709,-1.2368
" SPcoordinates=",.333,.667,.25
" Neighbors of","2c-Zn","at",0,-3.0788,-3.7102,"N=",12,"Is(EET)=",12
" SPcoordinates=",.667,-.667,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-3.9975,-3.8451,-6.1838
" SPcoordinates=",-.667,-2.333,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",-3.9975,-3.8451,-1.2368
" SPcoordinates=",-.667,-2.333,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-2.665,-6.153,-6.1838
" SPcoordinates=",.333,-2.333,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",-2.665,-6.153,-1.2368
" SP coordinates=",.333,-2.333,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-1.3325,.7709,-6.1838
" SPcoordinates=",-.667,-.333,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",-1.3325,.7709,-1.2368
" SPcoordinates=",-.667,-.333,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,.7709,-6.1838
" SPcoordinates=",.333,.667,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,.7709,-1.2368
" SP coordinates=",.333,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,-6.153,-6.1838
" SPcoordinates=",2.333,-.333,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,-6.153,-1.2368
" SPcoordinates=",2.333,-.333,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,-3.8451,-6.1838
" SPcoordinates=",2.333,.667,-.75
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,-3.8451,-1.2368
" SPcoordinates=",2.333,.667,.25
" Neighbors of","2c-Zn","at",1.3325,.7709,-1.2368,"N=",12,"Is(EET)=",12
" SPcoordinates=",.333,.667,.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-2.665,1.5371,-3.7102
" SPcoordinates=",-1.333,-.667,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-2.665,1.5371,1.2368
" SPcoordinates=",-1.333,-.667,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",-1.3325,3.8451,-3.7102
" SPcoordinates=",-1.333,.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",-1.3325,3.8451,1.2368
" SPcoordinates=",-1.333,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",0,-3.0788,-3.7102
" SPcoordinates=",.667,-.667,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",0,-3.0788,1.2368
" SPcoordinates=",.667,-.667,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,-3.0788,-3.7102
" SPcoordinates=",1.667,.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",2.665,-3.0788,1.2368
" SPcoordinates=",1.667,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,3.8451,-3.7102
" SPcoordinates=",.667,2.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",3.9975,3.8451,1.2368
" SPcoordinates=",.667,2.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",5.33,1.5371,-3.7102
" SPcoordinates=",1.667,2.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",5.33,1.5371,1.2368
" SPcoordinates=",1.667,2.333,.75
6," Thedistance of","2c-Zn","and","2c-Zn"," d===",4.947
" Coordinates of these two atoms:"
" ","2c-Zn",":","Cartesian=",1.3325,-.7709,1.2368
" SPcoordinates=",.667,.333,.75
" ","2c-Zn",":","Cartesian=",1.3325,-.7709,6.1838
" SPcoordinates=",.667,.333,1.75
" Neighbors of","2c-Zn","at",1.3325,-.7709,1.2368,"N=",2,"Is(EET)=",2
" SPcoordinates=",.667,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,-.7709,-3.7102
" SPcoordinates=",.667,.333,-.25
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,-.7709,6.1838
" SPcoordinates=",.667,.333,1.75
" Neighbors of","2c-Zn","at",1.3325,-.7709,6.1838,"N=",2,"Is(EET)=",2
" SPcoordinates=",.667,.333,1.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,-.7709,1.2368
" SPcoordinates=",.667,.333,.75
" Neighbor atom：","2c-Zn"
" Cartesian=",1.3325,-.7709,11.1307
" SPcoordinates=",.667,.333,2.75
附录3 A原子和B原子的各种近邻陪位多面体数据
以Zn（1/3,2/3,1/4）（B原子）为中心的配位原子空间分布：
"元素nA=",1,"层jj=",1
1,1,1
1," The distance of","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of these two atoms:"
" Cartesian=",-1.332,.771,-1.237,"---",0,3.079,-1.237
" SP coordinates=",-.667,-.333,.25,"---",-.667,.667,.25
1,1,2
2," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",0,-1.537,-1.237,"---",2.665,-1.537,-1.237
" SPcoordinates=",.333,-.333,.25,"---",1.333,.667,.25
1,1,3
3," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",0,3.079,-1.237,"---",2.665,3.079,-1.237
" SPcoordinates=",-.667,.667,.25,"---",.333,1.667,.25
1,1,4
4," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",2.665,3.079,-1.237,"---",3.997,.771,-1.237
" SPcoordinates=",.333,1.667,.25,"---",1.333,1.667,.25
1,1,5
5," The distanceof","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of thesetwo atoms:"
" Cartesian=",2.665,-1.537,-1.237,"---",3.997,.771,-1.237
" SPcoordinates=",1.333,.667,.25,"---",1.333,1.667,.25
1,1,6
6," The distanceof","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of thesetwo atoms:"
" Cartesian=",2.665,3.079,-1.237,"---",3.997,.771,-1.237
" SPcoordinates=",.333,1.667,.25,"---",1.333,1.667,.25
"元素nA=",1,"层jj=",2
1,2,1
1," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",0,1.537,-3.71,"---",2.665,1.537,-3.71
" SPcoordinates=",-.333,.333,-.25,"---",.667,1.333,-.25
1,2,2
2," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",0,1.537,1.237,"---",2.665,1.537,1.237
" SPcoordinates=",-.333,.333,.75,"---",.667,1.333,.75
1,2,3
3," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of thesetwo atoms:"
" Cartesian=",0,1.537,1.237,"---",1.332,-.771,1.237
" SPcoordinates=",-.333,.333,.75,"---",.667,.333,.75
1,2,4
4," The distanceof","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of thesetwo atoms:"
" Cartesian=",0,1.537,1.237,"---",2.665,1.537,1.237
" SPcoordinates=",-.333,.333,.75,"---",.667,1.333,.75
1,2,5
5," The distanceof","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of thesetwo atoms:"
" Cartesian=",1.332,-.771,-3.71,"---",2.665,1.537,-3.71
" SPcoordinates=",.667,.333,-.25,"---",.667,1.333,-.25
1,2,6
6," The distanceof","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of thesetwo atoms:"
" Cartesian=",1.332,-.771,1.237,"---",2.665,1.537,1.237
" SPcoordinates=",.667,.333,.75,"---",.667,1.333,.75
"元素nA=",1,"层jj=",3
1,3,1
1," The distanceof","2c-Zn","and","2c-Zn","d==",4.95
" Coordinates of thesetwo atoms:"
" Cartesian=",-1.332,-.771,-3.71,"---",-1.332,-.771,1.237
" SPcoordinates=",-.333,-.667,-.25,"---",-.333,-.667,.75
1,3,2
2," The distanceof","2c-Zn","and","2c-Zn","d==",4.95
" Coordinates of thesetwo atoms:"
" Cartesian=",1.332,3.845,-3.71,"---",1.332,3.845,1.237
" SPcoordinates=",-.333,1.333,-.25,"---",-.333,1.333,.75
1,3,3
3," The distanceof","2c-Zn","and","2c-Zn","d==",4.95
" Coordinates of thesetwo atoms:"
" Cartesian=",3.997,-.771,-3.71,"---",3.997,-.771,1.237
" SPcoordinates=",1.667,1.333,-.25,"---",1.667,1.333,.75
"元素nA=",1,"层jj=",4
1,4,1
1," The distanceof","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of thesetwo atoms:"
" Cartesian=",-2.665,-1.537,-1.237,"---",-2.665,3.079,-1.237
" SPcoordinates=",-.667,-1.333,.25,"---",-1.667,-.333,.25
1,4,2
2," The distanceof","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of thesetwo atoms:"
" Cartesian=",-2.665,-1.537,-1.237,"---",1.332,-3.845,-1.237
" SPcoordinates=",-.667,-1.333,.25,"---",1.333,-.333,.25
1,4,3
3," The distanceof","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of thesetwo atoms:"
" Cartesian=",-2.665,3.079,-1.237,"---",1.332,5.387,-1.237
" SPcoordinates=",-1.667,-.333,.25,"---",-.667,1.667,.25
1,4,4
4," The distanceof","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of thesetwo atoms:"
" Cartesian=",1.332,-3.845,-1.237,"---",5.33,-1.537,-1.237
" SPcoordinates=",1.333,-.333,.25,"---",2.333,1.667,.25
1,4,5
5," The distanceof","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of thesetwo atoms:"
" Cartesian=",1.332,5.387,-1.237,"---",5.33,3.079,-1.237
" SPcoordinates=",-.667,1.667,.25,"---",1.333,2.667,.25
1,4,6
6," The distanceof","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of these two atoms:"
" Cartesian=",5.33,-1.537,-1.237,"---",5.33,3.079,-1.237
" SPcoordinates=",2.333,1.667,.25,"---",1.333,2.667,.25
"元素nA=",1,"层jj=",5
1,5,1
1," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",-3.997,-3.845,-6.184,"---",-2.665,-6.153,-6.184
" SPcoordinates=",-.667,-2.333,-.75,"---",.333,-2.333,-.75
1,5,2
2," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",-3.997,-3.845,-1.237,"---",-2.665,-6.153,-1.237
" SPcoordinates=",-.667,-2.333,.25,"---",.333,-2.333,.25
1,5,3
3," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",-1.332,.771,-6.184,"---",1.332,.771,-6.184
" SPcoordinates=",-.667,-.333,-.75,"---",.333,.667,-.75
1,5,4
4," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",-1.332,.771,-1.237,"---",1.332,.771,-1.237
" SPcoordinates=",-.667,-.333,.25,"---",.333,.667,.25
1,5,5
5," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",2.665,-6.153,-6.184,"---",3.997,-3.845,-6.184
" SPcoordinates=",2.333,-.333,-.75,"---",2.333,.667,-.75
1,5,6
6," The distanceof","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of thesetwo atoms:"
" Cartesian=",2.665,-6.153,-1.237,"---",3.997,-3.845,-1.237
" SPcoordinates=",2.333,-.333,.25,"---",2.333,.667,.25
"元素nA=",1,"层jj=",6
1,6,1
1," The distanceof","2c-Zn","and","2c-Zn","d==",9.89
" Coordinates of thesetwo atoms:"
" Cartesian=",1.332,.771,-6.184,"---",1.332,.771,3.71
" SPcoordinates=",.333,.667,-.75,"---",.333,.667,1.25
以Zn（2/3,1/3,3/4）（A原子）为中心的配位原子之间的最短化学键：
"元素nA=",2,"层jj=",1
1,1,1
1," The distance of","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of these two atoms:"
" Cartesian=",-1.332,-.771,1.237,"---",0,-3.079,1.237
" SP coordinates=",-.333,-.667,.75,"---",.667,-.667,.75
1,1,2
2," The distance of","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of these two atoms:"
" Cartesian=",0,-3.079,1.237,"---",2.665,-3.079,1.237
" SPcoordinates=",.667,-.667,.75,"---",1.667,.333,.75
1,1,3
3," The distance of","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of these two atoms:"
" Cartesian=",0,1.537,1.237,"---",2.665,1.537,1.237
" SPcoordinates=",-.333,.333,.75,"---",.667,1.333,.75
1,1,4
4," The distance of","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of these two atoms:"
" Cartesian=",2.665,-3.079,1.237,"---",3.997,-.771,1.237
" SPcoordinates=",1.667,.333,.75,"---",1.667,1.333,.75
1,1,5
5," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",2.665,-3.079,1.237,"---",3.997,-.771,1.237
" SPcoordinates=",1.667,.333,.75,"---",1.667,1.333,.75
1,1,6
6," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",2.665,1.537,1.237,"---",3.997,-.771,1.237
" SPcoordinates=",.667,1.333,.75,"---",1.667,1.333,.75
"元素nA=",2,"层jj=",2
1,2,1
1," The distance of","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of these two atoms:"
" Cartesian=",0,-1.537,-1.237,"---",2.665,-1.537,-1.237
" SPcoordinates=",.333,-.333,.25,"---",1.333,.667,.25
1,2,2
2," The distance of","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of these two atoms:"
" Cartesian=",0,-1.537,3.71,"---",2.665,-1.537,3.71
" SPcoordinates=",.333,-.333,1.25,"---",1.333,.667,1.25
1,2,3
3," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",0,-1.537,3.71,"---",1.332,.771,3.71
" SPcoordinates=",.333,-.333,1.25,"---",.333,.667,1.25
1,2,4
4," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",0,-1.537,3.71,"---",2.665,-1.537,3.71
" SP coordinates=",.333,-.333,1.25,"---",1.333,.667,1.25
1,2,5
5," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",1.332,.771,-1.237,"---",2.665,-1.537,-1.237
" SPcoordinates=",.333,.667,.25,"---",1.333,.667,.25
1,2,6
6," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",1.332,.771,3.71,"---",2.665,-1.537,3.71
" SPcoordinates=",.333,.667,1.25,"---",1.333,.667,1.25
"元素nA=",2,"层jj=",3
1,3,1
1," The distance of","2c-Zn","and","2c-Zn","d==",4.95
" Coordinates of these two atoms:"
" Cartesian=",-1.332,-5.387,1.237,"---",-1.332,-5.387,6.184
" SPcoordinates=",.667,-1.667,.75,"---",.667,-1.667,1.75
1,3,2
2," The distance of","2c-Zn","and","2c-Zn","d==",4.95
" Coordinates of these two atoms:"
" Cartesian=",1.332,-.771,1.237,"---",1.332,-.771,6.184
" SPcoordinates=",.667,.333,.75,"---",.667,.333,1.75
1,3,3
3," The distance of","2c-Zn","and","2c-Zn","d==",4.95
" Coordinates of these two atoms:"
" Cartesian=",3.997,-5.387,1.237,"---",3.997,-5.387,6.184
" SPcoordinates=",2.667,.333,.75,"---",2.667,.333,1.75
"元素nA=",2,"层jj=",4
1,4,1
1," The distance of","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of these two atoms:"
" Cartesian=",-2.665,-7.695,1.237,"---",-2.665,-3.079,1.237
" SPcoordinates=",.667,-2.667,.75,"---",-.333,-1.667,.75
1,4,2
2," The distance of","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of these two atoms:"
" Cartesian=",-2.665,-7.695,1.237,"---",1.332,-10.003,1.237
" SPcoordinates=",.667,-2.667,.75,"---",2.667,-1.667,.75
1,4,3
3," The distance of","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of these two atoms:"
" Cartesian=",-2.665,-3.079,1.237,"---",1.332,-.771,1.237
" SPcoordinates=",-.333,-1.667,.75,"---",.667,.333,.75
1,4,4
4," The distance of","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of these two atoms:"
" Cartesian=",1.332,-10.003,1.237,"---",5.33,-7.695,1.237
" SPcoordinates=",2.667,-1.667,.75,"---",3.667,.333,.75
1,4,5
5," The distance of","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of these two atoms:"
" Cartesian=",1.332,-.771,1.237,"---",5.33,-3.079,1.237
" SP coordinates=",.667,.333,.75,"---",2.667,1.333,.75
1,4,6
6," The distance of","2c-Zn","and","2c-Zn","d==",4.62
" Coordinates of these two atoms:"
" Cartesian=",5.33,-7.695,1.237,"---",5.33,-3.079,1.237
" SPcoordinates=",3.667,.333,.75,"---",2.667,1.333,.75
"元素nA=",2,"层jj=",5
1,5,1
1," The distance of","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of these two atoms:"
" Cartesian=",0,3.079,-1.237,"---",2.665,3.079,-1.237
" SPcoordinates=",-.667,.667,.25,"---",.333,1.667,.25
1,5,2
2," The distance of","2c-Zn","and","2c-Zn","d==",2.66
" Coordinates of these two atoms:"
" Cartesian=",0,3.079,3.71,"---",2.665,3.079,3.71
" SPcoordinates=",-.667,.667,1.25,"---",.333,1.667,1.25
1,5,3
3," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",0,3.079,-1.237,"---",2.665,3.079,-1.237
" SPcoordinates=",-.667,.667,.25,"---",.333,1.667,.25
1,5,4
4," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",0,3.079,3.71,"---",2.665,3.079,3.71
" SPcoordinates=",-.667,.667,1.25,"---",.333,1.667,1.25
1,5,5
5," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",3.997,-3.845,-1.237,"---",5.33,-1.537,-1.237
" SPcoordinates=",2.333,.667,.25,"---",2.333,1.667,.25
1,5,6
6," The distance of","2c-Zn","and","2c-Zn","d==",2.67
" Coordinates of these two atoms:"
" Cartesian=",3.997,-3.845,3.71,"---",5.33,-1.537,3.71
" SPcoordinates=",2.333,.667,1.25,"---",2.333,1.667,1.25
"元素nA=",2,"层jj=",6
1,6,1
1," The distance of","2c-Zn","and","2c-Zn","d==",9.89
" Coordinates of these two atoms:"
" Cartesian=",1.332,-.771,-3.71,"---",1.332,-.771,6.184
" SPcoordinates=",.667,.333,-.25,"---",.667,.333,1.75
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