P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 12.085366 15.359694 10.865925 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.24 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01360000 Y=0.25000000 Z=0.51137000 MULT= 4 ISPLIT= 8 -2: X=0.98640000 Y=0.75000000 Z=0.48863000 -2: X=0.51360000 Y=0.25000000 Z=0.98863000 -2: X=0.48640000 Y=0.75000000 Z=0.01137000 I NPT= 781 R0=.000010000 RMT= 1.82 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.09850000 Y=0.25000000 Z=0.21261000 MULT= 4 ISPLIT= 8 -3: X=0.90150000 Y=0.75000000 Z=0.78739000 -3: X=0.59850000 Y=0.25000000 Z=0.28739000 -3: X=0.40150000 Y=0.75000000 Z=0.71261000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.16501000 Y=0.08384000 Z=0.63664000 MULT= 8 ISPLIT= 8 -4: X=0.83499000 Y=0.91616000 Z=0.36336000 -4: X=0.66501000 Y=0.08384000 Z=0.86336000 -4: X=0.33499000 Y=0.91616000 Z=0.13664000 -4: X=0.33499000 Y=0.58384000 Z=0.13664000 -4: X=0.66501000 Y=0.41616000 Z=0.86336000 -4: X=0.83499000 Y=0.58384000 Z=0.36336000 -4: X=0.16501000 Y=0.41616000 Z=0.63664000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000