BORNITE [3], SC

Atomic Positions

N/Nx/ay/bz/cB(j)Occupancy
1
0.0046
-0.0006
0.2541
0.7400
(S)
2
0.0026
0.2505
0.2530
1.3000
(S)
3
0.2446
0.1251
0.2574
0.9000
(S)
4
0.2518
0.0015
0.5073
0.8100
(S)
5
0.0016
0.1271
0.4963
1.0800
(S)
6
-0.0066
0.1229
-0.0077
0.8800
(S)
7
0.2545
0.1217
0.7475
0.9400
(S)
8
0.2452
0.2476
0.4963
0.9800
(S)
9
0.1331
0.0573
0.3688
2.4100
Cu=0.8330, Fe=0.1670
10
0.1053
0.0619
0.6223
3.1700
Cu=0.8330, Fe=0.1670
11
0.3912
0.0593
0.3708
2.7400
Cu=0.8330, Fe=0.1670
12
0.3766
0.0598
0.6318
1.7900
Cu=0.8330, Fe=0.1670
13
0.1192
0.1901
0.3727
1.8400
Cu=0.8330, Fe=0.1670
14
0.1248
0.1871
0.6440
2.7700
Cu=0.8330, Fe=0.1670
15
0.3777
0.1906
0.3588
2.8600
Cu=0.8330, Fe=0.1670
16
0.3804
0.1934
0.6170
2.3800
Cu=0.8330, Fe=0.1670
17
0.1442
0.0698
0.8917
3.2500
Cu=0.8330, Fe=0.1670
18
0.3424
0.0790
0.0963
3.9900
Cu=0.8330, Fe=0.1670
19
0.1409
0.1761
0.1014
3.4800
Cu=0.8330, Fe=0.1670
20
0.3495
0.1771
0.8990
3.7900
Cu=0.8330, Fe=0.1670