JOESMITHITE [1]

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.7500
0.3416
0.5000
0.7200
Mg=0.3200, Fe=0.6800
2
0.7500
0.2560
0.0000
0.6500
Mg=0.5500, Fe=0.4500
3
0.7500
0.1624
0.5000
0.6000
Mg=0.8500, Al=0.1500
4
0.7500
0.0751
0.0000
0.7000
Mg=0.7400, Fe=0.2600
5
0.7500
0.4275
0.0000
0.5300
Fe
6
0.2500
0.4590
0.5000
1.0200
Ca
7
0.2500
0.0300
0.5000
1.0600
Ca
8
0.2500
0.2836
0.0000
1.1700
Pb=0.4000, Ca=0.6000
9
0.4620
0.0807
0.1896
0.6000
Si
10
0.4714
0.1690
0.6951
0.8000
Si
11
0.4594
0.4228
0.1800
0.7000
Si
12
0.6320
0.4250
0.2643
0.7000
O
13
0.6430
0.3430
-0.2230
1.1000
O
14
0.6423
0.2517
0.2872
1.1000
OH
15
0.6375
0.1635
-0.2236
0.7000
O
16
0.6318
0.0807
0.2730
0.6000
O
17
0.3800
0.4977
0.2105
1.0000
O
18
0.4030
0.3860
-0.1200
0.9000
O
19
0.4115
0.3630
0.3779
1.2000
O
20
0.4151
0.2513
-0.2880
1.4000
O
21
0.4054
0.1160
-0.1156
0.9000
O
22
0.4084
0.1363
0.3954
1.4000
O
23
0.3839
0.0037
0.2093
1.2000
O
24
0.4731
0.3315
0.6894
0.1100
Be