H   LATTICE,NONEQUIV.ATOMS   6  163 P-31c                                      
MODE OF CALC=RELA unit=bohr                                                    
 17.158146 17.158146 31.014185 90.000000 90.000000120.000000                   
ATOM  -1: X=0.50328000 Y=0.34725000 Z=0.04272000
          MULT=12          ISPLIT= 8
      -1: X=0.49672000 Y=0.65275000 Z=0.95728000
      -1: X=0.65275000 Y=0.15603000 Z=0.04272000
      -1: X=0.34725000 Y=0.84397000 Z=0.95728000
      -1: X=0.34725000 Y=0.50328000 Z=0.54272000
      -1: X=0.65275000 Y=0.49672000 Z=0.45728000
      -1: X=0.84397000 Y=0.49672000 Z=0.04272000
      -1: X=0.15603000 Y=0.50328000 Z=0.95728000
      -1: X=0.49672000 Y=0.84397000 Z=0.54272000
      -1: X=0.50328000 Y=0.15603000 Z=0.45728000
      -1: X=0.15603000 Y=0.65275000 Z=0.54272000
      -1: X=0.84397000 Y=0.34725000 Z=0.45728000
Mo         NPT=  781  R0=.000010000 RMT= 2.41        Z:  42.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.49413000 Y=0.16326000 Z=0.18448000
          MULT=12          ISPLIT= 8
      -2: X=0.50587000 Y=0.83674000 Z=0.81552000
      -2: X=0.83674000 Y=0.33087000 Z=0.18448000
      -2: X=0.16326000 Y=0.66913000 Z=0.81552000
      -2: X=0.16326000 Y=0.49413000 Z=0.68448000
      -2: X=0.83674000 Y=0.50587000 Z=0.31552000
      -2: X=0.66913000 Y=0.50587000 Z=0.18448000
      -2: X=0.33087000 Y=0.49413000 Z=0.81552000
      -2: X=0.50587000 Y=0.66913000 Z=0.68448000
      -2: X=0.49413000 Y=0.33087000 Z=0.31552000
      -2: X=0.33087000 Y=0.83674000 Z=0.68448000
      -2: X=0.66913000 Y=0.16326000 Z=0.31552000
Mo         NPT=  781  R0=.000010000 RMT= 2.41        Z:  42.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.34505000 Y=0.03902000 Z=0.05834000
          MULT=12          ISPLIT= 8
      -3: X=0.65495000 Y=0.96098000 Z=0.94166000
      -3: X=0.96098000 Y=0.30603000 Z=0.05834000
      -3: X=0.03902000 Y=0.69397000 Z=0.94166000
      -3: X=0.03902000 Y=0.34505000 Z=0.55834000
      -3: X=0.96098000 Y=0.65495000 Z=0.44166000
      -3: X=0.69397000 Y=0.65495000 Z=0.05834000
      -3: X=0.30603000 Y=0.34505000 Z=0.94166000
      -3: X=0.65495000 Y=0.69397000 Z=0.55834000
      -3: X=0.34505000 Y=0.30603000 Z=0.44166000
      -3: X=0.30603000 Y=0.96098000 Z=0.55834000
      -3: X=0.69397000 Y=0.03902000 Z=0.44166000
S          NPT=  781  R0=.000100000 RMT= 2.07        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.35662000 Y=0.01687000 Z=0.31909000
          MULT=12          ISPLIT= 8
      -4: X=0.64338000 Y=0.98313000 Z=0.68091000
      -4: X=0.98313000 Y=0.33975000 Z=0.31909000
      -4: X=0.01687000 Y=0.66025000 Z=0.68091000
      -4: X=0.01687000 Y=0.35662000 Z=0.81909000
      -4: X=0.98313000 Y=0.64338000 Z=0.18091000
      -4: X=0.66025000 Y=0.64338000 Z=0.31909000
      -4: X=0.33975000 Y=0.35662000 Z=0.68091000
      -4: X=0.64338000 Y=0.66025000 Z=0.81909000
      -4: X=0.35662000 Y=0.33975000 Z=0.18091000
      -4: X=0.33975000 Y=0.98313000 Z=0.81909000
      -4: X=0.66025000 Y=0.01687000 Z=0.18091000
S          NPT=  781  R0=.000100000 RMT= 2.07        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.33333333 Y=0.66666667 Z=0.06795000
          MULT= 4          ISPLIT= 4
      -5: X=0.66666667 Y=0.33333333 Z=0.93205000
      -5: X=0.66666667 Y=0.33333333 Z=0.56795000
      -5: X=0.33333333 Y=0.66666667 Z=0.43205000
S          NPT=  781  R0=.000100000 RMT= 2.07        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -6: X=0.66666667 Y=0.33333333 Z=0.75000000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000