ARMENITE [2], structure type - armenite

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.2500
0.0000
0.0052
1.1500
Ba
2
0.2714
-0.1679
-0.4990
1.1700
Ca
3
0.7500
0.0000
0.4977
0.7800
Si=0.5000, Al=0.5000
4
0.2461
0.7500
0.7500
0.6000
Si=0.5000, Al=0.5000
5
0.2456
0.7500
0.2500
1.0000
Si=0.5000, Al=0.5000
6
0.1161
-0.0435
-0.2914
0.7700
Si
7
0.3879
0.1237
0.2113
0.8000
Si=0.5000, Al=0.5000
8
0.3826
-0.1209
-0.2052
0.8400
Si=0.5000, Al=0.5000
9
0.1137
-0.1655
-0.0802
0.7100
Si=0.5000, Al=0.5000
10
0.1149
0.1630
0.0859
0.8100
Si=0.5000, Al=0.5000
11
0.6104
0.0404
0.7050
0.7700
Si
12
-0.0523
-0.1748
-0.5070
2.5000
H2O
13
0.3134
-0.2678
-0.6230
1.0000
O
14
0.3131
-0.1779
-0.2880
0.9000
O
15
0.1823
-0.0618
-0.4130
0.7000
O
16
0.1813
-0.2620
-0.3810
0.9000
O
17
0.1790
-0.1795
-0.6990
1.1000
O
18
0.3257
-0.0570
-0.5820
1.1000
O
19
0.1370
-0.0988
-0.1800
2.1000
O
20
0.3588
0.1337
0.0610
1.3000
O
21
0.3571
-0.1264
-0.0520
1.7000
O
22
0.1380
0.0955
0.1840
2.0000
O
23
0.3600
0.0376
0.2430
2.1000
O
24
0.8554
-0.0347
0.2380
1.4000
O
25
0.0030
0.1396
0.7588
1.3000
O
26
0.5020
0.9557
0.3300
1.3000
O
27
0.5010
0.3097
0.5873
1.2000
O