P LATTICE,NONEQUIV.ATOMS 3 136 P42/mnm MODE OF CALC=RELA unit=bohr 15.561895 15.561895 8.469186 90.000000 90.000000 90.000000 ATOM -1: X=0.27937000 Y=0.27937000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.72063000 Y=0.72063000 Z=0.00000000 -1: X=0.22063000 Y=0.77937000 Z=0.50000000 -1: X=0.77937000 Y=0.22063000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 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 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15603000 Y=0.59276000 Z=0.00000000 MULT= 8 ISPLIT= 8 -3: X=0.84397000 Y=0.40724000 Z=0.00000000 -3: X=0.90724000 Y=0.65603000 Z=0.50000000 -3: X=0.09276000 Y=0.34397000 Z=0.50000000 -3: X=0.34397000 Y=0.09276000 Z=0.50000000 -3: X=0.65603000 Y=0.90724000 Z=0.50000000 -3: X=0.40724000 Y=0.84397000 Z=0.00000000 -3: X=0.59276000 Y=0.15603000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000