P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 26.078221 10.658055 8.957302 90.000000 90.000000 90.000000 ATOM -1: X=0.36500000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.63500000 Y=0.75000000 Z=0.00000000 -1: X=0.86500000 Y=0.25000000 Z=0.50000000 -1: X=0.13500000 Y=0.75000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.08500000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.91500000 Y=0.75000000 Z=0.00000000 -2: X=0.58500000 Y=0.25000000 Z=0.50000000 -2: X=0.41500000 Y=0.75000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 1.37 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.05500000 Y=0.25000000 Z=0.34500000 MULT= 4 ISPLIT= 8 -3: X=0.94500000 Y=0.75000000 Z=0.65500000 -3: X=0.55500000 Y=0.25000000 Z=0.15500000 -3: X=0.44500000 Y=0.75000000 Z=0.84500000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.14000000 Y=0.03000000 Z=0.00000000 MULT= 8 ISPLIT= 8 -4: X=0.86000000 Y=0.97000000 Z=0.00000000 -4: X=0.64000000 Y=0.03000000 Z=0.50000000 -4: X=0.36000000 Y=0.97000000 Z=0.50000000 -4: X=0.36000000 Y=0.53000000 Z=0.50000000 -4: X=0.64000000 Y=0.47000000 Z=0.50000000 -4: X=0.86000000 Y=0.53000000 Z=0.00000000 -4: X=0.14000000 Y=0.47000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000