P   LATTICE,NONEQUIV.ATOMS   9   31 Pmn21                                      
MODE OF CALC=RELA unit=bohr                                                    
 19.260089 17.313671 15.696065 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.31573000 Z=0.29984000
          MULT= 2          ISPLIT= 8
      -1: X=0.50000000 Y=0.68427000 Z=0.79984000
As         NPT=  781  R0=.000050000 RMT= 2.34        Z:  33.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -2: X=0.00000000 Y=0.58617000 Z=0.92081000
          MULT= 2          ISPLIT= 8
      -2: X=0.50000000 Y=0.41383000 Z=0.42081000
As         NPT=  781  R0=.000050000 RMT= 2.34        Z:  33.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.20529000 Y=0.18926000 Z=0.90547000
          MULT= 4          ISPLIT= 8
      -3: X=0.29471000 Y=0.81074000 Z=0.40547000
      -3: X=0.79471000 Y=0.18926000 Z=0.90547000
      -3: X=0.70529000 Y=0.81074000 Z=0.40547000
As         NPT=  781  R0=.000050000 RMT= 2.34        Z:  33.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.32223000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -4: X=0.50000000 Y=0.67777000 Z=0.50000000
Nb         NPT=  781  R0=.000010000 RMT= 2.34        Z:  41.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -5: X=0.00000000 Y=0.95920000 Z=0.13130000
          MULT= 2          ISPLIT= 8
      -5: X=0.50000000 Y=0.04080000 Z=0.63130000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -6: X=0.00000000 Y=0.09630000 Z=0.60520000
          MULT= 2          ISPLIT= 8
      -6: X=0.50000000 Y=0.90370000 Z=0.10520000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -7: X=0.00000000 Y=0.65830000 Z=0.34050000
          MULT= 2          ISPLIT= 8
      -7: X=0.50000000 Y=0.34170000 Z=0.84050000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -8: X=0.28882000 Y=0.53532000 Z=0.12630000
          MULT= 4          ISPLIT= 8
      -8: X=0.21118000 Y=0.46468000 Z=0.62630000
      -8: X=0.71118000 Y=0.53532000 Z=0.12630000
      -8: X=0.78882000 Y=0.46468000 Z=0.62630000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.28483000 Y=0.16677000 Z=0.29310000
          MULT= 4          ISPLIT= 8
      -9: X=0.21517000 Y=0.83323000 Z=0.79310000
      -9: X=0.71517000 Y=0.16677000 Z=0.29310000
      -9: X=0.78483000 Y=0.83323000 Z=0.79310000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000