P LATTICE,NONEQUIV.ATOMS 5 129 P4/nmm MODE OF CALC=RELA unit=bohr 8.210860 8.210860 21.217845 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.63280000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.36720000 Ba NPT= 781 R0=.000010000 RMT= 2.41 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=0.25000000 Y=0.25000000 Z=0.12990000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.87010000 Sn NPT= 781 R0=.000010000 RMT= 2.07 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.19200000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.75000000 Z=0.80800000 -3: X=0.25000000 Y=0.75000000 Z=0.19200000 -3: X=0.75000000 Y=0.25000000 Z=0.80800000 F NPT= 781 R0=.000100000 RMT= 1.87 Z: 9.00000 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=0.50000000 MULT= 2 ISPLIT=-2 -4: X=0.25000000 Y=0.75000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.87 Z: 9.00000 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=0.31700000 MULT= 2 ISPLIT=-2 -5: X=0.75000000 Y=0.75000000 Z=0.68300000 F NPT= 781 R0=.000100000 RMT= 1.87 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000