P LATTICE,NONEQUIV.ATOMS 4 136 P42/mnm MODE OF CALC=RELA unit=bohr 9.549164 9.549164 19.127808 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.33670000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.66330000 -1: X=0.50000000 Y=0.50000000 Z=0.83670000 -1: X=0.50000000 Y=0.50000000 Z=0.16330000 Na NPT= 781 R0=.000100000 RMT= 2.07 Z: 11.00000 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= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Sn NPT= 781 R0=.000010000 RMT= 1.93 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 -3: X=0.31490000 Y=0.31490000 Z=0.35720000 MULT= 8 ISPLIT= 8 -3: X=0.68510000 Y=0.68510000 Z=0.64280000 -3: X=0.18510000 Y=0.81490000 Z=0.85720000 -3: X=0.81490000 Y=0.18510000 Z=0.14280000 -3: X=0.68510000 Y=0.68510000 Z=0.35720000 -3: X=0.31490000 Y=0.31490000 Z=0.64280000 -3: X=0.81490000 Y=0.18510000 Z=0.85720000 -3: X=0.18510000 Y=0.81490000 Z=0.14280000 F NPT= 781 R0=.000100000 RMT= 1.75 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.27410000 Y=0.27410000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.72590000 Y=0.72590000 Z=0.00000000 -4: X=0.22590000 Y=0.77410000 Z=0.50000000 -4: X=0.77410000 Y=0.22590000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.75 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000