PENOBSQUISITE [1]

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.6346
0.2830
0.4732
1.0200
Ca
2
0.6588
0.4875
0.0909
1.0800
Ca
3
0.9394
0.5961
-0.0749
1.3400
Fe
4
0.9811
0.0000
0.2961
2.3200
(Cl)
5
0.8966
0.3404
0.3122
1.0600
B
6
0.6114
0.5806
-0.3044
0.9000
B
7
0.4616
0.7360
0.1648
1.0600
B
8
0.1575
0.6538
0.1801
0.9300
B
9
0.8831
0.3442
0.0269
0.0900
B
10
0.4685
0.2360
0.0994
1.1000
B
11
0.0729
0.4010
0.2008
1.0000
B
12
0.7225
0.3678
-0.1977
0.8300
B
13
0.5439
0.5887
-0.5904
1.0400
B
14
0.8288
0.3293
0.1697
1.0800
O
15
0.0110
0.3706
0.3326
1.2700
O
16
0.8380
0.3258
0.4385
1.7400
O
17
0.6768
0.4228
-0.3244
0.9700
O
18
0.5551
0.6479
-0.4319
1.2300
O
19
0.6053
0.6277
-0.1577
1.5100
O
20
0.5328
0.6873
0.0640
1.3500
O
21
0.6270
0.3244
-0.1104
1.1100
O
22
0.5234
0.1989
-0.3174
1.2700
O
23
0.7679
0.2444
-0.2691
1.0300
O
24
0.1485
0.5218
0.2388
1.3800
O
25
0.0984
0.6988
0.0378
1.1300
O
26
0.8083
0.4344
-0.0826
0.8900
O
27
0.9917
0.4220
0.0594
0.9700
O
28
0.5863
0.2437
0.1914
1.7300
O
29
0.4213
0.3782
0.0972
3.0800
O
30
0.8560
0.7706
-0.1776
1.5800
O
31
0.6533
0.5499
0.3554
1.3600
O
32
0.4807
0.4531
0.4003
1.4900
O
33
0.7105
0.0362
0.4648
3.2200
O
34
0.7159
0.9951
0.1420
4.8200
O
35
0.8714
0.6798
0.4426
3.5100
O
36
0.8311
0.6689
0.1294
2.6500
O
37
0.8820
0.3470
0.5200
5.0000
H
38
0.6200
0.1660
0.1620
5.0000
H
39
0.4090
0.3950
0.1820
5.0000
H
40
0.1990
0.2830
0.1860
5.0000
H
41
0.7130
0.5970
0.4050
5.0000
H
42
0.4260
0.4620
0.4340
5.0000
H
43
0.7680
0.0370
0.5470
5.0000
H
44
0.7240
0.0100
0.3900
5.0000
H
45
0.2290
0.5110
-0.1310
5.0000
H
46
0.3230
0.4560
-0.0660
5.0000
H
47
0.0880
0.1210
0.4970
5.0000
H
48
0.1170
0.2570
0.5400
5.0000
H
49
0.8170
0.7510
0.1090
5.0000
H
50
0.8610
0.6780
0.2220
5.0000
H