BARRERITE [2], NH(4)-exchanged, syn, ZL, DF

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.3856
0.3077
0.3761
0.0000
Al=0.2200, Si=0.7800
2
0.3010
0.4107
0.5000
0.0000
Al=0.2200, Si=0.7800
3
0.3882
0.1840
0.5000
0.0000
Al=0.2200, Si=0.7800
4
0.2500
0.2500
0.2500
0.0000
Al=0.2200, Si=0.7800
5
0.3176
0.3042
0.3013
0.0000
O
6
0.3720
0.2318
0.4256
0.0000
O
7
0.3563
0.3799
0.4247
0.0000
O
8
0.5000
0.3162
0.3489
0.0000
O
9
0.3153
0.1138
0.5000
0.0000
O
10
0.3093
0.5000
0.5000
0.0000
O
11
0.5000
0.1506
0.5000
0.0000
O
12
0.5000
0.0000
0.2910
0.0000
Na=0.0300, Mg=0.0200, Ca=0.0400
13
0.4610
0.1220
0.3060
0.0000
H2O=0.2100
14
0.5000
0.1300
0.3070
0.0000
H2O=0.2500
15
0.4740
0.0000
0.4310
0.0000
H2O=0.3400
16
0.4050
0.0000
0.3860
0.0000
H2O=0.2600
17
0.3890
0.5000
0.3190
0.0000
H2O=0.1900
18
0.5000
0.5000
0.3720
0.0000
H2O
19
0.3980
0.0940
0.3160
0.0000
H2O=0.1500
20
0.2910
0.0580
0.2920
0.0000
NH4=0.0900
21
0.5000
0.0900
0.2730
0.0000
NH4=0.1200
22
0.3370
0.0280
0.2340
0.0000
NH4=0.1100
23
0.3380
0.0680
0.3310
0.0000
NH4=0.1500