P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.418945 18.111135 12.196292 90.000000 90.000000 90.000000 ATOM -1: X=0.02990000 Y=0.25000000 Z=0.63120000 MULT= 4 ISPLIT= 8 -1: X=0.97010000 Y=0.75000000 Z=0.36880000 -1: X=0.52990000 Y=0.25000000 Z=0.86880000 -1: X=0.47010000 Y=0.75000000 Z=0.13120000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.17960000 Y=0.06190000 Z=0.17850000 MULT= 8 ISPLIT= 8 -2: X=0.82040000 Y=0.93810000 Z=0.82150000 -2: X=0.67960000 Y=0.06190000 Z=0.32150000 -2: X=0.32040000 Y=0.93810000 Z=0.67850000 -2: X=0.32040000 Y=0.56190000 Z=0.67850000 -2: X=0.67960000 Y=0.43810000 Z=0.32150000 -2: X=0.82040000 Y=0.56190000 Z=0.82150000 -2: X=0.17960000 Y=0.43810000 Z=0.17850000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.39040000 Y=0.25000000 Z=0.45220000 MULT= 4 ISPLIT= 8 -3: X=0.60960000 Y=0.75000000 Z=0.54780000 -3: X=0.89040000 Y=0.25000000 Z=0.04780000 -3: X=0.10960000 Y=0.75000000 Z=0.95220000 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