P   LATTICE,NONEQUIV.ATOMS   6   11 P21/m                                      
MODE OF CALC=RELA unit=bohr                                                    
 17.355245 12.986198 13.290444 90.000000 90.000000109.200000                   
ATOM  -1: X=0.04120000 Y=0.20820000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -1: X=0.95880000 Y=0.79180000 Z=0.75000000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.58070000 Y=0.29550000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -2: X=0.41930000 Y=0.70450000 Z=0.75000000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.95410000 Y=0.64410000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -3: X=0.04590000 Y=0.35590000 Z=0.75000000
Se         NPT=  781  R0=.000050000 RMT= 2.38        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.35830000 Y=0.58850000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -4: X=0.64170000 Y=0.41150000 Z=0.75000000
Se         NPT=  781  R0=.000050000 RMT= 2.38        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.27610000 Y=0.00980000 Z=0.50430000
          MULT= 4          ISPLIT= 8
      -5: X=0.72390000 Y=0.99020000 Z=0.49570000
      -5: X=0.72390000 Y=0.99020000 Z=0.00430000
      -5: X=0.27610000 Y=0.00980000 Z=0.99570000
Se         NPT=  781  R0=.000050000 RMT= 2.38        Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.21270000 Y=0.80000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -6: X=0.78730000 Y=0.20000000 Z=0.75000000
Si         NPT=  781  R0=.000100000 RMT= 1.85        Z:  14.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000