P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 17.539493 15.989540 9.252288 90.000000 90.000000 90.000000 ATOM -1: X=0.12690000 Y=0.25000000 Z=0.40660000 MULT= 4 ISPLIT= 8 -1: X=0.87310000 Y=0.75000000 Z=0.59340000 -1: X=0.62690000 Y=0.25000000 Z=0.09340000 -1: X=0.37310000 Y=0.75000000 Z=0.90660000 Pt NPT= 781 R0=.000005000 RMT= 1.86 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 -2: X=0.00610000 Y=0.25000000 Z=0.70930000 MULT= 4 ISPLIT= 8 -2: X=0.99390000 Y=0.75000000 Z=0.29070000 -2: X=0.50610000 Y=0.25000000 Z=0.79070000 -2: X=0.49390000 Y=0.75000000 Z=0.20930000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24560000 Y=0.25000000 Z=0.10460000 MULT= 4 ISPLIT= 8 -3: X=0.75440000 Y=0.75000000 Z=0.89540000 -3: X=0.74560000 Y=0.25000000 Z=0.39540000 -3: X=0.25440000 Y=0.75000000 Z=0.60460000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.01380000 Y=0.09590000 Z=0.24630000 MULT= 8 ISPLIT= 8 -4: X=0.98620000 Y=0.90410000 Z=0.75370000 -4: X=0.51380000 Y=0.09590000 Z=0.25370000 -4: X=0.48620000 Y=0.90410000 Z=0.74630000 -4: X=0.48620000 Y=0.59590000 Z=0.74630000 -4: X=0.51380000 Y=0.40410000 Z=0.25370000 -4: X=0.98620000 Y=0.59590000 Z=0.75370000 -4: X=0.01380000 Y=0.40410000 Z=0.24630000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.23930000 Y=0.09510000 Z=0.56620000 MULT= 8 ISPLIT= 8 -5: X=0.76070000 Y=0.90490000 Z=0.43380000 -5: X=0.73930000 Y=0.09510000 Z=0.93380000 -5: X=0.26070000 Y=0.90490000 Z=0.06620000 -5: X=0.26070000 Y=0.59510000 Z=0.06620000 -5: X=0.73930000 Y=0.40490000 Z=0.93380000 -5: X=0.76070000 Y=0.59510000 Z=0.43380000 -5: X=0.23930000 Y=0.40490000 Z=0.56620000 F NPT= 781 R0=.000100000 RMT= 1.60 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000