P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 17.574453 7.211195 25.224064 90.000000 90.000000 90.000000 ATOM -1: X=0.15000000 Y=0.25000000 Z=0.04552000 MULT= 4 ISPLIT= 8 -1: X=0.85000000 Y=0.75000000 Z=0.95448000 -1: X=0.65000000 Y=0.25000000 Z=0.45448000 -1: X=0.35000000 Y=0.75000000 Z=0.54552000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.02773000 Y=0.25000000 Z=0.64894000 MULT= 4 ISPLIT= 8 -2: X=0.97227000 Y=0.75000000 Z=0.35106000 -2: X=0.52773000 Y=0.25000000 Z=0.85106000 -2: X=0.47227000 Y=0.75000000 Z=0.14894000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.50363000 Y=0.25000000 Z=0.61642000 MULT= 4 ISPLIT= 8 -3: X=0.49637000 Y=0.75000000 Z=0.38358000 -3: X=0.00363000 Y=0.25000000 Z=0.88358000 -3: X=0.99637000 Y=0.75000000 Z=0.11642000 S NPT= 781 R0=.000100000 RMT= 2.12 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.15887000 Y=0.25000000 Z=0.48494000 MULT= 4 ISPLIT= 8 -4: X=0.84113000 Y=0.75000000 Z=0.51506000 -4: X=0.65887000 Y=0.25000000 Z=0.01506000 -4: X=0.34113000 Y=0.75000000 Z=0.98494000 S NPT= 781 R0=.000100000 RMT= 2.12 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.30920000 Y=0.25000000 Z=0.20799000 MULT= 4 ISPLIT= 8 -5: X=0.69080000 Y=0.75000000 Z=0.79201000 -5: X=0.80920000 Y=0.25000000 Z=0.29201000 -5: X=0.19080000 Y=0.75000000 Z=0.70799000 S NPT= 781 R0=.000100000 RMT= 2.12 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000