P LATTICE,NONEQUIV.ATOMS 5 55 Pbam MODE OF CALC=RELA unit=bohr 10.229466 20.225739 7.468198 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.34800000 Y=0.22000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.65200000 Y=0.78000000 Z=0.00000000 -2: X=0.15200000 Y=0.72000000 Z=0.00000000 -2: X=0.84800000 Y=0.28000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17000000 Y=0.39300000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.83000000 Y=0.60700000 Z=0.50000000 -3: X=0.33000000 Y=0.89300000 Z=0.50000000 -3: X=0.67000000 Y=0.10700000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.06 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11200000 Y=0.15200000 Z=0.50000000 MULT= 4 ISPLIT= 8 -5: X=0.88800000 Y=0.84800000 Z=0.50000000 -5: X=0.38800000 Y=0.65200000 Z=0.50000000 -5: X=0.61200000 Y=0.34800000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 2.06 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000