#index iontype xrel yrel zrel b_coh[fm]
1 La3+ 0.000000 0.006000 0.361000 8.240000
2 La3+ 0.000000 0.494000 0.861000 8.240000
3 La3+ 0.000000 0.506000 0.139000 8.240000
4 La3+ 0.000000 -0.006000 0.639000 8.240000
5 La3+ 0.500000 0.006000 0.861000 8.240000
6 La3+ 0.500000 0.506000 0.639000 8.240000
7 La3+ 0.500000 0.494000 0.361000 8.240000
8 La3+ 0.500000 -0.006000 0.139000 8.240000
9 Cu2+ 0.000000 0.000000 0.000000 7.718000
10 Cu2+ 0.500000 0.500000 0.000000 7.718000
11 Cu2+ 0.500000 0.000000 0.500000 7.718000
12 Cu2+ 0.000000 0.500000 0.500000 7.718000
13 O2- 0.250000 0.250000 0.008100 5.803000
14 O2- 0.750000 0.750000 0.491900 5.803000
15 O2- 0.750000 0.750000 -0.008100 5.803000
16 O2- 0.250000 0.250000 0.508100 5.803000
17 O2- 0.750000 0.250000 0.508100 5.803000
18 O2- 0.250000 0.750000 -0.008100 5.803000
19 O2- 0.250000 0.750000 0.491900 5.803000
20 O2- 0.750000 0.250000 0.008100 5.803000
21 O2- 0.000000 -0.033200 0.183900 5.803000
22 O2- 0.000000 0.533200 0.683900 5.803000
23 O2- 0.000000 0.466800 0.316100 5.803000
24 O2- 0.000000 0.033200 0.816100 5.803000
25 O2- 0.500000 -0.033200 0.683900 5.803000
26 O2- 0.500000 0.466800 0.816100 5.803000
27 O2- 0.500000 0.533200 0.183900 5.803000
28 O2- 0.500000 0.033200 0.316100 5.803000
