P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 16.280369 10.768604 19.972138 90.000000 90.000000 90.000000 ATOM -1: X=0.24915000 Y=0.25000000 Z=0.39931000 MULT= 4 ISPLIT= 8 -1: X=0.75085000 Y=0.75000000 Z=0.60069000 -1: X=0.74915000 Y=0.25000000 Z=0.10069000 -1: X=0.25085000 Y=0.75000000 Z=0.89931000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.16200000 Y=0.25000000 Z=0.07893000 MULT= 4 ISPLIT= 8 -2: X=0.83800000 Y=0.75000000 Z=0.92107000 -2: X=0.66200000 Y=0.25000000 Z=0.42107000 -2: X=0.33800000 Y=0.75000000 Z=0.57893000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01827000 Y=0.25000000 Z=0.68474000 MULT= 4 ISPLIT= 8 -3: X=0.98173000 Y=0.75000000 Z=0.31526000 -3: X=0.51827000 Y=0.25000000 Z=0.81526000 -3: X=0.48173000 Y=0.75000000 Z=0.18474000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000