P LATTICE,NONEQUIV.ATOMS 5 129 P4/nmm MODE OF CALC=RELA unit=bohr 8.862816 8.862816 21.410597 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.74800000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.25200000 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=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -2: X=0.25000000 Y=0.75000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.11400000 MULT= 2 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.88600000 Zn NPT= 781 R0=.000050000 RMT= 2.50000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -4: X=0.25000000 Y=0.75000000 Z=0.00000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.36600000 MULT= 2 ISPLIT=-2 -5: X=0.75000000 Y=0.75000000 Z=0.63400000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000