B   LATTICE,NONEQUIV.ATOMS   6  121 I-42m                                      
MODE OF CALC=RELA unit=bohr                                                    
 18.783878 18.783878 21.939720 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.19330000
          MULT= 2          ISPLIT= 8
      -1: X=0.00000000 Y=0.00000000 Z=0.80670000
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
LOCAL ROT MATRIX:    0.7071068 0.7071068 0.0000000
                    -0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.75000000
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.29160000 Y=0.29160000 Z=0.04250000
          MULT= 4          ISPLIT= 8
      -3: X=0.29160000 Y=0.70840000 Z=0.95750000
      -3: X=0.70840000 Y=0.70840000 Z=0.04250000
      -3: X=0.70840000 Y=0.29160000 Z=0.95750000
Sb         NPT=  781  R0=.000010000 RMT= 1.93        Z:  51.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.29200000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -4: X=0.00000000 Y=0.70800000 Z=0.00000000
      -4: X=0.70800000 Y=0.00000000 Z=0.00000000
      -4: X=0.00000000 Y=0.29200000 Z=0.00000000
Cl         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  17.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -5: X=0.28400000 Y=0.46800000 Z=0.11700000
          MULT= 8          ISPLIT= 8
      -5: X=0.46800000 Y=0.71600000 Z=0.88300000
      -5: X=0.28400000 Y=0.53200000 Z=0.88300000
      -5: X=0.71600000 Y=0.53200000 Z=0.11700000
      -5: X=0.53200000 Y=0.71600000 Z=0.11700000
      -5: X=0.53200000 Y=0.28400000 Z=0.88300000
      -5: X=0.71600000 Y=0.46800000 Z=0.88300000
      -5: X=0.46800000 Y=0.28400000 Z=0.11700000
F          NPT=  781  R0=.000100000 RMT= 1.75        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.21600000 Y=0.21600000 Z=0.18700000
          MULT= 4          ISPLIT= 8
      -6: X=0.21600000 Y=0.78400000 Z=0.81300000
      -6: X=0.78400000 Y=0.78400000 Z=0.18700000
      -6: X=0.78400000 Y=0.21600000 Z=0.81300000
F          NPT=  781  R0=.000100000 RMT= 1.75        Z:   9.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000