BAUMHAUERITE [1], DF

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.9972
0.0123
0.0021
2.2000
Pb
2
0.9883
0.5137
0.9922
2.7500
Pb
3
0.1499
0.4963
0.7096
2.2800
Pb
4
0.1957
0.7250
0.2128
2.3600
Pb=0.6200
5
0.3199
0.2401
0.9100
1.9700
Pb
6
0.4676
0.2639
0.6355
2.9200
Pb
7
0.4669
0.7593
0.6177
2.0900
Pb
8
0.5726
0.2587
0.1639
2.8500
Pb
9
0.5715
0.7640
0.1617
2.2100
Pb
10
0.7134
0.2813
0.5598
1.9600
Pb
11
0.8914
0.0179
0.4473
2.6600
Pb
12
0.8967
0.5260
0.4738
2.9500
Pb
13
0.0613
0.2003
0.4575
1.3000
As
14
0.0487
0.7539
0.4299
1.3500
As
15
0.1650
0.2582
0.1691
1.8900
As
16
0.1744
0.6931
0.1624
1.9900
As=0.4000
17
0.1587
0.9646
0.8231
1.9700
As=0.4000
18
0.1561
0.9866
0.7661
2.4200
As=0.9000
19
0.2899
0.7503
0.8808
1.5100
As=0.5000
20
0.3000
0.7149
0.8419
1.8600
As=0.4000
21
0.3054
0.0131
0.4744
1.2400
As
22
0.2906
0.4308
0.4670
1.7000
As
23
0.4061
0.9418
0.1675
1.2400
As
24
0.4172
0.5023
0.1923
1.2000
As
25
0.6160
0.0132
0.7586
1.2800
As
26
0.6268
0.5646
0.7511
1.3100
As
27
0.7432
0.7626
0.5064
1.4000
As
28
0.7403
0.0638
0.1417
2.2100
As
29
0.7253
0.4981
0.1239
1.3900
As
30
0.8499
0.2702
0.8751
1.3700
As
31
0.8389
0.7985
0.8798
1.9000
As
32
0.0287
0.9751
0.5918
1.5000
(S)
33
0.0225
0.5614
0.5913
1.5700
(S)
34
0.1199
0.0534
0.3010
1.9000
(S)
35
0.1215
0.4745
0.2747
1.8800
(S)
36
0.1088
0.2352
0.9182
2.8900
(S)
37
0.1084
0.7661
0.9426
2.1700
(S)
38
0.2344
0.2671
0.6029
1.1700
(S)
39
0.2288
0.7521
0.6236
2.3300
(S)
40
0.2421
0.9725
0.0087
2.1000
(S)
41
0.2453
0.5313
0.0060
2.6000
(S)
42
0.3456
0.2312
0.3460
1.8300
(S)
43
0.3503
0.8036
0.3352
1.7700
(S)
44
0.3707
0.0059
0.7141
1.4800
(S)
45
0.3605
0.4975
0.6864
1.8900
(S)
46
0.4436
0.3057
0.0275
1.4700
(S)
47
0.4393
0.7211
0.0298
1.5800
(S)
48
0.4862
0.9902
0.3512
1.4000
(S)
49
0.4978
0.5062
0.3870
1.4100
(S)
50
0.5352
0.0053
0.8973
1.8100
(S)
51
0.5458
0.5213
0.8741
1.5800
(S)
52
0.5865
0.2069
0.5748
1.3700
(S)
53
0.5939
0.7899
0.5833
1.5300
(S)
54
0.6658
0.0206
0.2944
1.5700
(S)
55
0.6599
0.5021
0.3170
1.5000
(S)
56
0.6855
0.2885
0.9603
1.8300
(S)
57
0.6812
0.7102
0.9581
1.5300
(S)
58
0.7876
0.9641
0.6814
1.6900
(S)
59
0.7900
0.5583
0.6594
1.6800
(S)
60
0.7946
0.2346
0.3230
1.4100
(S)
61
0.8025
0.7817
0.2972
2.2300
(S)
62
0.8749
0.0403
0.0388
1.3400
(S)
63
0.8745
0.4681
0.0541
1.7400
(S)
64
0.9292
0.2660
0.7292
1.6600
(S)
65
0.9230
0.7688
0.7564
1.1400
(S)
66
0.9809
0.2439
0.2734
1.4600
(S)
67
0.9668
0.7636
0.2366
1.8200
(S)