P   LATTICE,NONEQUIV.ATOMS   6   62 Pnma                                       
MODE OF CALC=RELA unit=bohr                                                    
 18.192393 21.011865 18.069561 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.21851000 Y=0.25000000 Z=0.51441000
          MULT= 4          ISPLIT= 8
      -1: X=0.78149000 Y=0.75000000 Z=0.48559000
      -1: X=0.71851000 Y=0.25000000 Z=0.98559000
      -1: X=0.28149000 Y=0.75000000 Z=0.01441000
Nb         NPT=  781  R0=.000010000 RMT= 2.27        Z:  41.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.05038000 Y=0.54363000 Z=0.29057000
          MULT= 8          ISPLIT= 8
      -2: X=0.94962000 Y=0.45637000 Z=0.70943000
      -2: X=0.55038000 Y=0.54363000 Z=0.20943000
      -2: X=0.44962000 Y=0.45637000 Z=0.79057000
      -2: X=0.44962000 Y=0.04363000 Z=0.79057000
      -2: X=0.55038000 Y=0.95637000 Z=0.20943000
      -2: X=0.94962000 Y=0.04363000 Z=0.70943000
      -2: X=0.05038000 Y=0.95637000 Z=0.29057000
Rb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  37.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.14580000 Y=0.25000000 Z=0.08429000
          MULT= 4          ISPLIT= 8
      -3: X=0.85420000 Y=0.75000000 Z=0.91571000
      -3: X=0.64580000 Y=0.25000000 Z=0.41571000
      -3: X=0.35420000 Y=0.75000000 Z=0.58429000
Rb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  37.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.00090000 Y=0.25000000 Z=0.42210000
          MULT= 4          ISPLIT= 8
      -4: X=0.99910000 Y=0.75000000 Z=0.57790000
      -4: X=0.50090000 Y=0.25000000 Z=0.07790000
      -4: X=0.49910000 Y=0.75000000 Z=0.92210000
S          NPT=  781  R0=.000100000 RMT= 1.96        Z:  16.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.20070000 Y=0.25000000 Z=0.74910000
          MULT= 4          ISPLIT= 8
      -5: X=0.79930000 Y=0.75000000 Z=0.25090000
      -5: X=0.70070000 Y=0.25000000 Z=0.75090000
      -5: X=0.29930000 Y=0.75000000 Z=0.24910000
S          NPT=  781  R0=.000100000 RMT= 1.96        Z:  16.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -6: X=0.33230000 Y=0.08090000 Z=0.44850000
          MULT= 8          ISPLIT= 8
      -6: X=0.66770000 Y=0.91910000 Z=0.55150000
      -6: X=0.83230000 Y=0.08090000 Z=0.05150000
      -6: X=0.16770000 Y=0.91910000 Z=0.94850000
      -6: X=0.16770000 Y=0.58090000 Z=0.94850000
      -6: X=0.83230000 Y=0.41910000 Z=0.05150000
      -6: X=0.66770000 Y=0.58090000 Z=0.55150000
      -6: X=0.33230000 Y=0.41910000 Z=0.44850000
S          NPT=  781  R0=.000100000 RMT= 1.96        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000