PEKOITE [1], DN

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.4685
0.9752
0.5000
0.8100
Bi
2
0.3368
0.0710
0.0000
1.9200
Bi
3
0.0191
0.1408
0.0000
1.5600
Bi
4
0.4891
0.3077
0.5000
4.0000
Bi
5
0.3430
0.4060
0.0000
5.9000
Bi
6
0.1582
0.2389
0.5000
1.5000
Bi
7
0.1535
0.9049
0.5000
0.2400
Bi
8
0.0255
0.8082
0.0000
2.8000
Bi
9
0.4868
0.6411
0.5000
1.7400
Bi
10
0.1718
0.5717
0.5000
1.9300
Bi
11
0.0098
0.4748
0.0000
1.2000
Bi
12
0.3326
0.7521
0.0000
3.0000
Pb=0.7000, Bi=0.3000
13
0.2455
0.6525
0.0000
5.0000
Cu=0.7000
14
0.2754
0.0179
0.5000
1.0500
(S)=0.8300, Se=0.1700
15
0.1150
0.1018
0.5000
2.1500
(S)=0.8300, Se=0.1700
16
0.0500
0.2958
0.0000
1.6500
(S)=0.8300, Se=0.1700
17
0.0454
0.9600
0.0000
2.0000
(S)=0.8300, Se=0.1700
18
0.4546
0.1291
0.5000
1.3500
(S)=0.8300, Se=0.1700
19
0.3700
0.9370
0.0000
1.8000
(S)=0.8300, Se=0.1700
20
0.2854
0.3515
0.5000
2.1500
(S)=0.8300, Se=0.1700
21
0.3705
0.2684
0.0000
0.9500
(S)=0.8300, Se=0.1700
22
0.2200
0.1849
0.0000
1.0600
(S)=0.8300, Se=0.1700
23
0.2056
0.5179
0.0000
1.8500
(S)=0.8300, Se=0.1700
24
0.3795
0.6018
0.0000
2.1400
(S)=0.8300, Se=0.1700
25
0.4549
0.7958
0.5000
1.4400
(S)=0.8300, Se=0.1700
26
0.4546
0.4624
0.5000
1.8500
(S)=0.8300, Se=0.1700
27
0.0550
0.6291
0.0000
1.6500
(S)=0.8300, Se=0.1700
28
0.1205
0.4351
0.5000
0.8500
(S)=0.8300, Se=0.1700
29
0.2146
0.8520
0.0000
1.0500
(S)=0.8300, Se=0.1700
30
0.1205
0.7684
0.5000
1.1500
(S)=0.8300, Se=0.1700
31
0.1854
0.6249
0.5000
2.5600
(S)=0.8300, Se=0.1700