P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.407942 7.804569 13.747758 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.70000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.30000000 -1: X=0.50000000 Y=0.25000000 Z=0.80000000 -1: X=0.50000000 Y=0.75000000 Z=0.20000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.19980000 Y=0.25000000 Z=0.08350000 MULT= 4 ISPLIT= 8 -2: X=0.80020000 Y=0.75000000 Z=0.91650000 -2: X=0.69980000 Y=0.25000000 Z=0.41650000 -2: X=0.30020000 Y=0.75000000 Z=0.58350000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.30500000 Y=0.25000000 Z=0.40700000 MULT= 4 ISPLIT= 8 -3: X=0.69500000 Y=0.75000000 Z=0.59300000 -3: X=0.80500000 Y=0.25000000 Z=0.09300000 -3: X=0.19500000 Y=0.75000000 Z=0.90700000 Si NPT= 781 R0=.000100000 RMT= 1.88 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000