ROGERMITCHELLITE [1], DN

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.9184
0.8370
0.4990
0.0000
Na
2
0.6765
0.5817
0.5005
0.0000
Sr=0.9100, Na=0.0900
3
0.9051
0.5816
0.4997
0.0000
Sr=0.8900, Na=0.1100
4
0.6667
0.3333
0.5000
0.0000
Ba
5
0.8386
0.4193
0.5000
0.0000
Zr
6
0.8389
0.6775
0.4999
0.0000
Zr
7
0.0000
0.0000
0.5000
0.0000
Zr
8
0.9355
0.6769
0.2501
0.0000
Si
9
0.6802
0.4470
0.2501
0.0000
Si
10
0.8086
0.4892
0.2498
0.0000
Si
11
0.9354
0.4192
0.2500
0.0000
Si
12
0.7670
0.5764
0.2502
0.0000
Si
13
0.9341
0.7716
0.7496
0.0000
Si
14
0.0000
0.9042
0.7500
0.0000
Si
15
0.0000
0.6148
0.2500
0.0000
B=0.7800, Si=0.2200
16
0.0000
0.6443
0.7500
0.0000
B=0.7200, Si=0.2800
17
0.7727
0.3561
0.3840
0.0000
O
18
0.9025
0.4156
0.3870
0.0000
O
19
0.7030
0.5183
0.2500
0.0000
O
20
0.7723
0.6120
0.3840
0.0000
O
21
0.0000
0.5222
0.7500
0.0000
O
22
0.8403
0.6124
0.6170
0.0000
O
23
0.9010
0.6729
0.3860
0.0000
O
24
0.9468
0.5827
0.7510
0.0000
O
25
0.8399
0.4839
0.1190
0.0000
O
26
0.7384
0.4409
0.2510
0.0000
O
27
0.8403
0.4842
0.3800
0.0000
O
28
0.9997
0.9353
0.6160
0.0000
O
29
0.8149
0.5537
0.2490
0.0000
O
30
0.6434
0.4162
0.1170
0.0000
O
31
0.9026
0.4874
0.6120
0.0000
O
32
0.0000
0.7359
0.2500
0.0000
O
33
0.9458
0.6204
0.2500
0.0000
O
34
0.0000
0.7798
0.7500
0.0000
O
35
0.9007
0.6727
0.1140
0.0000
O
36
0.9016
0.7411
0.6150
0.0000
O
37
0.9426
0.8380
0.7510
0.0000
O
38
0.8392
0.7410
0.3840
0.0000
O
39
0.9995
0.5848
0.3770
0.0000
OH
40
0.0000
0.6728
0.6170
0.0000
OH
41
0.9999
0.8332
0.4110
0.0000
H2O
42
0.0000
0.5000
0.5000
0.0000
H2O=0.4000
43
0.9990
0.7580
0.9610
0.0000
H2O=0.4200