Title                                                                           
 Bravais Matrix:
        1.00000        0.00000        0.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000        1.00000
  ATOMIC POSITIONS:
    1     3.63025000     3.63025000     3.63025000
    2     0.00000000     0.00000000     0.00000000
    3     3.63025000     0.00000000     0.00000000
    4     0.00000000     3.63025000     0.00000000
    5     0.00000000     0.00000000     3.63025000
 PGLSYM: THE CRYSTAL SYSTEM IS CUBIC       
 PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) =            48
 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =          48
 PGBSYM: SPACE GROUP IS SYMMORPHIC
 PGBSYM: SPACE GROUP CONTAINS INVERSION
 Symmetry operation           1
       -1.00000        0.00000        0.00000
        0.00000       -1.00000        0.00000
        0.00000        0.00000       -1.00000
       -0.00000       -0.00000       -0.00000
   -1.0000    0.0000    0.0000   -0.0000
    0.0000   -1.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
           this is operation           1   in struct file
 Symmetry operation           2
       -1.00000        0.00000       -0.00000
        0.00000       -1.00000       -0.00000
        0.00000        0.00000        1.00000
       -0.00000       -0.00000       -0.00000
   -1.0000    0.0000    0.0000   -0.0000
    0.0000   -1.0000    0.0000   -0.0000
   -0.0000   -0.0000    1.0000   -0.0000
           this is operation           2   in struct file
 Symmetry operation           3
       -1.00000        0.00000        0.00000
        0.00000        0.00000       -1.00000
        0.00000       -1.00000       -0.00000
       -0.00000       -0.00000       -0.00000
   -1.0000    0.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
    0.0000   -1.0000   -0.0000   -0.0000
           this is operation           3   in struct file
 Symmetry operation           4
       -1.00000       -0.00000       -0.00000
        0.00000       -0.00000       -1.00000
        0.00000        1.00000        0.00000
       -0.00000        0.00000       -0.00000
   -1.0000    0.0000    0.0000   -0.0000
   -0.0000   -0.0000    1.0000    0.0000
   -0.0000   -1.0000    0.0000   -0.0000
           this is operation           4   in struct file
 Symmetry operation           5
       -1.00000        0.00000       -0.00000
        0.00000        0.00000        1.00000
        0.00000       -1.00000       -0.00000
       -0.00000       -0.00000       -0.00000
   -1.0000    0.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
   -0.0000    1.0000   -0.0000   -0.0000
           this is operation           5   in struct file
 Symmetry operation           6
       -1.00000       -0.00000       -0.00000
        0.00000       -0.00000        1.00000
        0.00000        1.00000        0.00000
       -0.00000        0.00000       -0.00000
   -1.0000    0.0000    0.0000   -0.0000
   -0.0000   -0.0000    1.0000    0.0000
   -0.0000    1.0000    0.0000   -0.0000
           this is operation           6   in struct file
 Symmetry operation           7
       -1.00000       -0.00000        0.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000       -1.00000
       -0.00000       -0.00000       -0.00000
   -1.0000    0.0000    0.0000   -0.0000
   -0.0000    1.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
           this is operation           7   in struct file
 Symmetry operation           8
       -1.00000       -0.00000       -0.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000        1.00000
       -0.00000       -0.00000       -0.00000
   -1.0000    0.0000    0.0000   -0.0000
   -0.0000    1.0000    0.0000   -0.0000
   -0.0000    0.0000    1.0000   -0.0000
           this is operation           8   in struct file
 Symmetry operation           9
        0.00000       -1.00000        0.00000
       -1.00000       -0.00000        0.00000
        0.00000        0.00000       -1.00000
       -0.00000       -0.00000       -0.00000
    0.0000   -1.0000    0.0000   -0.0000
   -1.0000   -0.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
           this is operation           9   in struct file
 Symmetry operation          10
        0.00000       -1.00000       -0.00000
       -1.00000       -0.00000       -0.00000
        0.00000        0.00000        1.00000
       -0.00000       -0.00000       -0.00000
    0.0000   -1.0000    0.0000   -0.0000
   -1.0000   -0.0000    0.0000   -0.0000
   -0.0000   -0.0000    1.0000   -0.0000
           this is operation          10   in struct file
 Symmetry operation          11
        0.00000       -1.00000        0.00000
        0.00000        0.00000       -1.00000
       -1.00000       -0.00000       -0.00000
       -0.00000       -0.00000       -0.00000
    0.0000    0.0000   -1.0000   -0.0000
   -1.0000    0.0000   -0.0000   -0.0000
    0.0000   -1.0000   -0.0000   -0.0000
           this is operation          11   in struct file
 Symmetry operation          12
       -0.00000       -1.00000       -0.00000
       -0.00000       -0.00000       -1.00000
        1.00000        0.00000        0.00000
        0.00000       -0.00000       -0.00000
   -0.0000   -0.0000    1.0000    0.0000
   -1.0000   -0.0000    0.0000   -0.0000
   -0.0000   -1.0000    0.0000   -0.0000
           this is operation          12   in struct file
 Symmetry operation          13
        0.00000       -1.00000       -0.00000
        0.00000        0.00000        1.00000
       -1.00000       -0.00000       -0.00000
       -0.00000       -0.00000       -0.00000
    0.0000    0.0000   -1.0000   -0.0000
   -1.0000    0.0000   -0.0000   -0.0000
   -0.0000    1.0000   -0.0000   -0.0000
           this is operation          13   in struct file
 Symmetry operation          14
       -0.00000       -1.00000       -0.00000
       -0.00000       -0.00000        1.00000
        1.00000        0.00000        0.00000
        0.00000       -0.00000       -0.00000
   -0.0000   -0.0000    1.0000    0.0000
   -1.0000   -0.0000    0.0000   -0.0000
   -0.0000    1.0000    0.0000   -0.0000
           this is operation          14   in struct file
 Symmetry operation          15
       -0.00000       -1.00000        0.00000
        1.00000        0.00000        0.00000
        0.00000        0.00000       -1.00000
        0.00000       -0.00000       -0.00000
   -0.0000    1.0000    0.0000    0.0000
   -1.0000    0.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
           this is operation          15   in struct file
 Symmetry operation          16
       -0.00000       -1.00000       -0.00000
        1.00000        0.00000        0.00000
        0.00000        0.00000        1.00000
        0.00000       -0.00000       -0.00000
   -0.0000    1.0000    0.0000    0.0000
   -1.0000    0.0000    0.0000   -0.0000
   -0.0000    0.0000    1.0000   -0.0000
           this is operation          16   in struct file
 Symmetry operation          17
        0.00000        0.00000       -1.00000
       -1.00000        0.00000       -0.00000
        0.00000       -1.00000       -0.00000
       -0.00000       -0.00000       -0.00000
    0.0000   -1.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
   -1.0000   -0.0000   -0.0000   -0.0000
           this is operation          17   in struct file
 Symmetry operation          18
        0.00000       -0.00000       -1.00000
       -1.00000       -0.00000       -0.00000
        0.00000        1.00000        0.00000
       -0.00000        0.00000       -0.00000
    0.0000   -1.0000    0.0000   -0.0000
   -0.0000   -0.0000    1.0000    0.0000
   -1.0000   -0.0000    0.0000   -0.0000
           this is operation          18   in struct file
 Symmetry operation          19
        0.00000        0.00000       -1.00000
        0.00000       -1.00000       -0.00000
       -1.00000       -0.00000       -0.00000
       -0.00000       -0.00000       -0.00000
    0.0000    0.0000   -1.0000   -0.0000
    0.0000   -1.0000   -0.0000   -0.0000
   -1.0000   -0.0000   -0.0000   -0.0000
           this is operation          19   in struct file
 Symmetry operation          20
       -0.00000        0.00000       -1.00000
       -0.00000       -1.00000       -0.00000
        1.00000        0.00000        0.00000
        0.00000       -0.00000       -0.00000
   -0.0000   -0.0000    1.0000    0.0000
    0.0000   -1.0000    0.0000   -0.0000
   -1.0000   -0.0000    0.0000   -0.0000
           this is operation          20   in struct file
 Symmetry operation          21
        0.00000       -0.00000       -1.00000
        0.00000        1.00000        0.00000
       -1.00000       -0.00000       -0.00000
       -0.00000        0.00000       -0.00000
    0.0000    0.0000   -1.0000   -0.0000
   -0.0000    1.0000   -0.0000    0.0000
   -1.0000    0.0000   -0.0000   -0.0000
           this is operation          21   in struct file
 Symmetry operation          22
       -0.00000       -0.00000       -1.00000
       -0.00000        1.00000        0.00000
        1.00000        0.00000        0.00000
        0.00000        0.00000       -0.00000
   -0.0000   -0.0000    1.0000    0.0000
   -0.0000    1.0000    0.0000    0.0000
   -1.0000    0.0000    0.0000   -0.0000
           this is operation          22   in struct file
 Symmetry operation          23
       -0.00000        0.00000       -1.00000
        1.00000        0.00000        0.00000
        0.00000       -1.00000       -0.00000
        0.00000       -0.00000       -0.00000
   -0.0000    1.0000    0.0000    0.0000
    0.0000    0.0000   -1.0000   -0.0000
   -1.0000    0.0000   -0.0000   -0.0000
           this is operation          23   in struct file
 Symmetry operation          24
       -0.00000       -0.00000       -1.00000
        1.00000        0.00000        0.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000       -0.00000
   -0.0000    1.0000    0.0000    0.0000
   -0.0000    0.0000    1.0000    0.0000
   -1.0000    0.0000    0.0000   -0.0000
           this is operation          24   in struct file
 Symmetry operation          25
        0.00000        0.00000        1.00000
       -1.00000        0.00000       -0.00000
        0.00000       -1.00000       -0.00000
       -0.00000       -0.00000       -0.00000
    0.0000   -1.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
    1.0000   -0.0000   -0.0000   -0.0000
           this is operation          25   in struct file
 Symmetry operation          26
        0.00000       -0.00000        1.00000
       -1.00000       -0.00000       -0.00000
        0.00000        1.00000        0.00000
       -0.00000        0.00000       -0.00000
    0.0000   -1.0000    0.0000   -0.0000
   -0.0000   -0.0000    1.0000    0.0000
    1.0000   -0.0000    0.0000   -0.0000
           this is operation          26   in struct file
 Symmetry operation          27
        0.00000        0.00000        1.00000
        0.00000       -1.00000       -0.00000
       -1.00000       -0.00000       -0.00000
       -0.00000       -0.00000       -0.00000
    0.0000    0.0000   -1.0000   -0.0000
    0.0000   -1.0000   -0.0000   -0.0000
    1.0000   -0.0000   -0.0000   -0.0000
           this is operation          27   in struct file
 Symmetry operation          28
       -0.00000        0.00000        1.00000
       -0.00000       -1.00000       -0.00000
        1.00000        0.00000        0.00000
        0.00000       -0.00000       -0.00000
   -0.0000   -0.0000    1.0000    0.0000
    0.0000   -1.0000    0.0000   -0.0000
    1.0000   -0.0000    0.0000   -0.0000
           this is operation          28   in struct file
 Symmetry operation          29
        0.00000       -0.00000        1.00000
        0.00000        1.00000        0.00000
       -1.00000       -0.00000       -0.00000
       -0.00000        0.00000       -0.00000
    0.0000    0.0000   -1.0000   -0.0000
   -0.0000    1.0000   -0.0000    0.0000
    1.0000    0.0000   -0.0000   -0.0000
           this is operation          29   in struct file
 Symmetry operation          30
       -0.00000       -0.00000        1.00000
       -0.00000        1.00000        0.00000
        1.00000        0.00000        0.00000
        0.00000        0.00000       -0.00000
   -0.0000   -0.0000    1.0000    0.0000
   -0.0000    1.0000    0.0000    0.0000
    1.0000    0.0000    0.0000   -0.0000
           this is operation          30   in struct file
 Symmetry operation          31
       -0.00000        0.00000        1.00000
        1.00000        0.00000        0.00000
        0.00000       -1.00000       -0.00000
        0.00000       -0.00000       -0.00000
   -0.0000    1.0000    0.0000    0.0000
    0.0000    0.0000   -1.0000   -0.0000
    1.0000    0.0000   -0.0000   -0.0000
           this is operation          31   in struct file
 Symmetry operation          32
       -0.00000       -0.00000        1.00000
        1.00000        0.00000        0.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000       -0.00000
   -0.0000    1.0000    0.0000    0.0000
   -0.0000    0.0000    1.0000    0.0000
    1.0000    0.0000    0.0000   -0.0000
           this is operation          32   in struct file
 Symmetry operation          33
        0.00000        1.00000        0.00000
       -1.00000       -0.00000        0.00000
        0.00000        0.00000       -1.00000
       -0.00000       -0.00000       -0.00000
    0.0000   -1.0000    0.0000   -0.0000
    1.0000   -0.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
           this is operation          33   in struct file
 Symmetry operation          34
        0.00000        1.00000        0.00000
       -1.00000       -0.00000       -0.00000
        0.00000        0.00000        1.00000
       -0.00000       -0.00000       -0.00000
    0.0000   -1.0000    0.0000   -0.0000
    1.0000   -0.0000    0.0000   -0.0000
    0.0000   -0.0000    1.0000   -0.0000
           this is operation          34   in struct file
 Symmetry operation          35
        0.00000        1.00000        0.00000
        0.00000        0.00000       -1.00000
       -1.00000       -0.00000       -0.00000
       -0.00000       -0.00000       -0.00000
    0.0000    0.0000   -1.0000   -0.0000
    1.0000    0.0000   -0.0000   -0.0000
    0.0000   -1.0000   -0.0000   -0.0000
           this is operation          35   in struct file
 Symmetry operation          36
       -0.00000        1.00000        0.00000
       -0.00000       -0.00000       -1.00000
        1.00000        0.00000        0.00000
        0.00000       -0.00000       -0.00000
   -0.0000   -0.0000    1.0000    0.0000
    1.0000   -0.0000    0.0000   -0.0000
    0.0000   -1.0000    0.0000   -0.0000
           this is operation          36   in struct file
 Symmetry operation          37
        0.00000        1.00000        0.00000
        0.00000        0.00000        1.00000
       -1.00000       -0.00000       -0.00000
       -0.00000       -0.00000       -0.00000
    0.0000    0.0000   -1.0000   -0.0000
    1.0000    0.0000   -0.0000   -0.0000
    0.0000    1.0000   -0.0000   -0.0000
           this is operation          37   in struct file
 Symmetry operation          38
       -0.00000        1.00000       -0.00000
       -0.00000       -0.00000        1.00000
        1.00000        0.00000        0.00000
        0.00000       -0.00000       -0.00000
   -0.0000   -0.0000    1.0000    0.0000
    1.0000   -0.0000    0.0000   -0.0000
   -0.0000    1.0000    0.0000   -0.0000
           this is operation          38   in struct file
 Symmetry operation          39
       -0.00000        1.00000        0.00000
        1.00000        0.00000        0.00000
        0.00000        0.00000       -1.00000
        0.00000       -0.00000       -0.00000
   -0.0000    1.0000    0.0000    0.0000
    1.0000    0.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
           this is operation          39   in struct file
 Symmetry operation          40
       -0.00000        1.00000        0.00000
        1.00000        0.00000        0.00000
        0.00000        0.00000        1.00000
        0.00000       -0.00000        0.00000
   -0.0000    1.0000    0.0000    0.0000
    1.0000    0.0000    0.0000   -0.0000
    0.0000    0.0000    1.0000    0.0000
           this is operation          40   in struct file
 Symmetry operation          41
        1.00000        0.00000        0.00000
        0.00000       -1.00000        0.00000
        0.00000        0.00000       -1.00000
        0.00000       -0.00000       -0.00000
    1.0000    0.0000    0.0000    0.0000
    0.0000   -1.0000    0.0000   -0.0000
    0.0000    0.0000   -1.0000   -0.0000
           this is operation          41   in struct file
 Symmetry operation          42
        1.00000        0.00000        0.00000
        0.00000       -1.00000       -0.00000
        0.00000        0.00000        1.00000
        0.00000       -0.00000       -0.00000
    1.0000    0.0000    0.0000    0.0000
    0.0000   -1.0000    0.0000   -0.0000
    0.0000   -0.0000    1.0000   -0.0000
           this is operation          42   in struct file
 Symmetry operation          43
        1.00000        0.00000        0.00000
        0.00000        0.00000       -1.00000
        0.00000       -1.00000       -0.00000
        0.00000       -0.00000       -0.00000
    1.0000    0.0000    0.0000    0.0000
    0.0000    0.0000   -1.0000   -0.0000
    0.0000   -1.0000   -0.0000   -0.0000
           this is operation          43   in struct file
 Symmetry operation          44
        1.00000        0.00000        0.00000
        0.00000       -0.00000       -1.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000       -0.00000
    1.0000    0.0000    0.0000    0.0000
    0.0000   -0.0000    1.0000    0.0000
    0.0000   -1.0000    0.0000   -0.0000
           this is operation          44   in struct file
 Symmetry operation          45
        1.00000        0.00000        0.00000
        0.00000        0.00000        1.00000
        0.00000       -1.00000       -0.00000
        0.00000       -0.00000       -0.00000
    1.0000    0.0000    0.0000    0.0000
    0.0000    0.0000   -1.0000   -0.0000
    0.0000    1.0000   -0.0000   -0.0000
           this is operation          45   in struct file
 Symmetry operation          46
        1.00000        0.00000       -0.00000
        0.00000       -0.00000        1.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000       -0.00000
    1.0000    0.0000    0.0000    0.0000
    0.0000   -0.0000    1.0000    0.0000
   -0.0000    1.0000    0.0000   -0.0000
           this is operation          46   in struct file
 Symmetry operation          47
        1.00000        0.00000        0.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000       -1.00000
        0.00000        0.00000       -0.00000
    1.0000    0.0000    0.0000    0.0000
    0.0000    1.0000    0.0000    0.0000
    0.0000    0.0000   -1.0000   -0.0000
           this is operation          47   in struct file
 Symmetry operation          48
        1.00000        0.00000        0.00000
        0.00000        1.00000        0.00000
        0.00000        0.00000        1.00000
        0.00000        0.00000        0.00000
    1.0000    0.0000    0.0000    0.0000
    0.0000    1.0000    0.0000    0.0000
    0.0000    0.0000    1.0000    0.0000
           this is operation          48   in struct file



DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Title                                                                          
    1      3.6302500      3.6302500      3.6302500
    2     10.8907500      3.6302500      3.6302500
    3      3.6302500     10.8907500      3.6302500
    4      3.6302500      3.6302500     10.8907500
Sr        :   4 Atoms, Index    1 to    4
    5      0.0000000      0.0000000      0.0000000
    6      7.2605000      0.0000000      0.0000000
    7      0.0000000      7.2605000      0.0000000
    8      0.0000000      0.0000000      7.2605000
V         :   4 Atoms, Index    5 to    8
    9      3.6302500      0.0000000      0.0000000
   10     10.8907500      0.0000000      0.0000000
   11      3.6302500      7.2605000      0.0000000
   12      3.6302500      0.0000000      7.2605000
   13      0.0000000      3.6302500      0.0000000
   14      7.2605000      3.6302500      0.0000000
   15      0.0000000     10.8907500      0.0000000
   16      0.0000000      3.6302500      7.2605000
   17      0.0000000      0.0000000      3.6302500
   18      7.2605000      0.0000000      3.6302500
   19      0.0000000      7.2605000      3.6302500
   20      0.0000000      0.0000000     10.8907500
O         :  12 Atoms, Index    9 to   20
number of atoms:  20

 ATOM:           1
Sr         operation #  1     1                   
Sr         operation #  2     -1                  
Sr         operation #  3     2 || x              
Sr         operation #  4     2 || y              
Sr         operation #  5     2 || z              
Sr         operation #  6     m n z               
Sr         operation #  7     m n y               
Sr         operation #  8     m n x               
Sr         operation #  9     4 || x              
Sr         operation # 10     4 || y              
Sr         operation # 11     4 || z              
Sr         operation # 12     m n 110             
Sr         operation # 13     m n -110            
Sr         operation # 14     m n 101             
Sr         operation # 15     m n 011             
Sr         operation # 16     m n -101            
Sr         operation # 17     m n 0-11            
Sr         operation # 18     2 || 110            
Sr         operation # 19     2 || -110           
Sr         operation # 20     2 || 101            
Sr         operation # 21     2 || 011            
Sr         operation # 22     2 || -101           
Sr         operation # 23     2 || 0-11           
Sr         operation # 24     3 || 111            
Sr         operation # 25     3 || 11-1           
Sr         operation # 26     3 || -111           
Sr         operation # 27     3 || 1-11           
Sr         operation # 28     S6 || 111           
Sr         operation # 29     S6 || -1-11         
Sr         operation # 30     S6 || 1-1-1         
Sr         operation # 31     S6 || 1-11          
Sr         operation # 32     S4 || x             
Sr         operation # 33     S4 || y             
Sr         operation # 34     S4 || z             
Sr         operation # 35     4 || x              
Sr         operation # 36     4 || y              
Sr         operation # 37     4 || z              
Sr         operation # 38     3 || 111            
Sr         operation # 39     3 || 11-1           
Sr         operation # 40     3 || -111           
Sr         operation # 41     3 || 1-11           
Sr         operation # 42     S6 || 111           
Sr         operation # 43     S6 || -1-11         
Sr         operation # 44     S6 || 1-1-1         
Sr         operation # 45     S6 || 1-11          
Sr         operation # 46     S4 || x             
Sr         operation # 47     S4 || y             
Sr         operation # 48     S4 || z             
  pointgroup is m3m (pos. iatnr!!)
  axes should be: any
  z-rotation vector:  0.0000  0.0000  1.0000
  y-rotation vector:  0.0000  0.0000  0.0000    0
LOCAL ROT MATRIX:       NEW                                OLD
           1.0000000 0.0000000 0.0000000      1.0000000 0.0000000 0.0000000
           0.0000000 1.0000000 0.0000000      0.0000000 1.0000000 0.0000000
           0.0000000 0.0000000 1.0000000      0.0000000 0.0000000 1.0000000
lm: 0 0  4 0  4 4  6 0  6 4
 ==============================================

 ATOM:           2
V          operation #  1     1                   
V          operation #  2     -1                  
V          operation #  3     2 || x              
V          operation #  4     2 || y              
V          operation #  5     2 || z              
V          operation #  6     m n z               
V          operation #  7     m n y               
V          operation #  8     m n x               
V          operation #  9     4 || x              
V          operation # 10     4 || y              
V          operation # 11     4 || z              
V          operation # 12     m n 110             
V          operation # 13     m n -110            
V          operation # 14     m n 101             
V          operation # 15     m n 011             
V          operation # 16     m n -101            
V          operation # 17     m n 0-11            
V          operation # 18     2 || 110            
V          operation # 19     2 || -110           
V          operation # 20     2 || 101            
V          operation # 21     2 || 011            
V          operation # 22     2 || -101           
V          operation # 23     2 || 0-11           
V          operation # 24     3 || 111            
V          operation # 25     3 || 11-1           
V          operation # 26     3 || -111           
V          operation # 27     3 || 1-11           
V          operation # 28     S6 || 111           
V          operation # 29     S6 || -1-11         
V          operation # 30     S6 || 1-1-1         
V          operation # 31     S6 || 1-11          
V          operation # 32     S4 || x             
V          operation # 33     S4 || y             
V          operation # 34     S4 || z             
V          operation # 35     4 || x              
V          operation # 36     4 || y              
V          operation # 37     4 || z              
V          operation # 38     3 || 111            
V          operation # 39     3 || 11-1           
V          operation # 40     3 || -111           
V          operation # 41     3 || 1-11           
V          operation # 42     S6 || 111           
V          operation # 43     S6 || -1-11         
V          operation # 44     S6 || 1-1-1         
V          operation # 45     S6 || 1-11          
V          operation # 46     S4 || x             
V          operation # 47     S4 || y             
V          operation # 48     S4 || z             
  pointgroup is m3m (pos. iatnr!!)
  axes should be: any
  z-rotation vector:  0.0000  0.0000  1.0000
  y-rotation vector:  0.0000  0.0000  0.0000    0
LOCAL ROT MATRIX:       NEW                                OLD
           1.0000000 0.0000000 0.0000000      1.0000000 0.0000000 0.0000000
           0.0000000 1.0000000 0.0000000      0.0000000 1.0000000 0.0000000
           0.0000000 0.0000000 1.0000000      0.0000000 0.0000000 1.0000000
lm: 0 0  4 0  4 4  6 0  6 4
 ==============================================

 ATOM:          -3
O          operation #  1     1                   
O          operation #  2     -1                  
O          operation #  3     2 || x              
O          operation #  4     2 || y              
O          operation #  5     2 || z              
O          operation #  6     m n z               
O          operation #  7     m n y               
O          operation #  8     m n x               
O          operation #  9     4 || x              
O          operation # 15     m n 011             
O          operation # 17     m n 0-11            
O          operation # 21     2 || 011            
O          operation # 23     2 || 0-11           
O          operation # 32     S4 || x             
O          operation # 35     4 || x              
O          operation # 46     S4 || x             
  pointgroup is 4/mmm (neg. iatnr!!)
  axes should be: 4 || z, m n z, m n x
  z-rotation vector:  1.0000  0.0000  0.0000
  y-rotation vector:  0.0000  1.0000  0.0000    2
LOCAL ROT MATRIX:       NEW                                OLD
           0.0000000 0.0000000 1.0000000      0.0000000 0.0000000 1.0000000
           0.0000000 1.0000000 0.0000000      0.0000000 1.0000000 0.0000000
          -1.0000000 0.0000000 0.0000000     -1.0000000 0.0000000 0.0000000
lm: 0 0  2 0  4 0  4 4  6 0  6 4
 ==============================================