P LATTICE,NONEQUIV.ATOMS 4 128 P4/mnc MODE OF CALC=RELA unit=bohr 13.337120 13.337120 18.856443 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 -1: X=0.50000000 Y=0.00000000 Z=0.25000000 -1: X=0.50000000 Y=0.00000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 2.39 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=0.22170000 Y=0.25110000 Z=0.00000000 MULT= 8 ISPLIT= 8 -3: X=0.77830000 Y=0.74890000 Z=0.00000000 -3: X=0.74890000 Y=0.22170000 Z=0.00000000 -3: X=0.25110000 Y=0.77830000 Z=0.00000000 -3: X=0.27830000 Y=0.75110000 Z=0.50000000 -3: X=0.72170000 Y=0.24890000 Z=0.50000000 -3: X=0.24890000 Y=0.27830000 Z=0.50000000 -3: X=0.75110000 Y=0.72170000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.05 Z: 17.00000 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=0.00000000 Z=0.25230000 MULT= 4 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.74770000 -4: X=0.50000000 Y=0.50000000 Z=0.75230000 -4: X=0.50000000 Y=0.50000000 Z=0.24770000 Cl NPT= 781 R0=.000100000 RMT= 2.05 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000