CHESTERITE [1]

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.1267
0.2675
0.1461
0.3800
Mg=0.9100, Fe=0.0900
2
0.1224
0.3013
0.6413
0.8200
Mg=0.8110, Fe=0.1890
3
0.1264
0.3357
0.1458
0.3000
Mg=0.9160, Fe=0.0840
4
0.1243
0.3715
0.6423
0.3300
Mg=0.9720, Fe=0.0280
5
0.1233
0.4044
0.1414
0.4100
Mg=0.8050, Fe=0.1950
6
0.2704
0.2668
0.8090
0.3600
Si
7
0.2691
0.3344
0.8169
0.4400
Si
8
0.2732
0.3682
0.3168
0.4300
Si
9
0.4811
0.2670
0.5184
0.4900
Si
10
0.4816
0.3334
0.5245
0.3500
Si
11
0.4755
0.3678
0.0279
0.4300
Si
12
0.1835
0.3005
0.3086
0.5900
OH
13
0.5695
0.3015
0.0181
0.4400
OH
14
0.2990
0.2499
0.5616
-0.0300
O
15
0.1823
0.2672
0.8112
-0.0600
O
16
0.2976
0.3002
0.8001
0.7400
O
17
0.1817
0.3350
0.8120
0.6900
O
18
0.2992
0.3490
0.0750
0.9200
O
19
0.3023
0.3521
0.5806
0.9100
O
20
0.1836
0.3694
0.3130
0.6400
O
21
0.3133
0.3982
0.3317
0.3700
O
22
0.4523
0.2468
0.2777
0.9700
O
23
0.5645
0.2664
0.5191
0.2800
O
24
0.4503
0.3001
0.4841
0.3900
O
25
0.5667
0.3349
0.5234
0.5100
O
26
0.4497
0.3551
0.3010
0.4300
O
27
0.4505
0.3454
0.7945
0.6900
O
28
0.5599
0.3688
0.0326
0.6200
O
29
0.4345
0.3980
0.9645
0.6800
O
30
0.3718
0.5000
0.1485
0.8200
Mg=0.7860, Fe=0.2140
31
0.3771
0.4654
0.6443
0.3000
Mg=0.9430, Fe=0.0570
32
0.3749
0.4296
0.1489
0.3300
Mg=0.9830, Fe=0.0170
33
0.3752
0.3963
0.6457
0.4100
Mg=0.2870, Fe=0.7130
34
0.2302
0.4663
0.3203
0.4400
Si
35
0.2282
0.4323
0.8125
0.4300
Si
36
0.5201
0.4664
0.9796
0.3500
Si
37
0.5244
0.4336
0.4787
0.4300
Si
38
0.3187
0.5000
0.8117
0.5900
OH
39
0.4337
0.5000
0.4778
0.4400
OH
40
0.2017
0.5000
0.3064
0.7400
O
41
0.3154
0.4647
0.3101
0.6900
O
42
0.2009
0.4522
0.5770
0.9200
O
43
0.1974
0.4476
0.0804
0.9100
O
44
0.3119
0.4316
0.8201
0.6400
O
45
0.1858
0.4004
0.8281
0.3700
O
46
0.5442
0.5000
0.0268
0.3900
O
47
0.4294
0.4653
0.9804
0.5100
O
48
0.5513
0.4457
0.1995
0.4300
O
49
0.5480
0.4553
0.7028
0.6900
O
50
0.4357
0.4309
0.4738
0.6200
O
51
0.5684
0.4035
0.5367
0.6800
O