P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 18.898584 9.017773 36.869502 90.000000 90.000000 90.000000 ATOM -1: X=0.07790000 Y=0.25000000 Z=0.78660000 MULT= 4 ISPLIT= 8 -1: X=0.92210000 Y=0.75000000 Z=0.21340000 -1: X=0.57790000 Y=0.25000000 Z=0.71340000 -1: X=0.42210000 Y=0.75000000 Z=0.28660000 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=0.24490000 Y=0.25000000 Z=0.04140000 MULT= 4 ISPLIT= 8 -2: X=0.75510000 Y=0.75000000 Z=0.95860000 -2: X=0.74490000 Y=0.25000000 Z=0.45860000 -2: X=0.25510000 Y=0.75000000 Z=0.54140000 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 -3: X=0.12840000 Y=0.25000000 Z=0.36490000 MULT= 4 ISPLIT= 8 -3: X=0.87160000 Y=0.75000000 Z=0.63510000 -3: X=0.62840000 Y=0.25000000 Z=0.13510000 -3: X=0.37160000 Y=0.75000000 Z=0.86490000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.18870000 Y=0.25000000 Z=0.22300000 MULT= 4 ISPLIT= 8 -4: X=0.81130000 Y=0.75000000 Z=0.77700000 -4: X=0.68870000 Y=0.25000000 Z=0.27700000 -4: X=0.31130000 Y=0.75000000 Z=0.72300000 I NPT= 781 R0=.000010000 RMT= 2.50000 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 -5: X=0.38050000 Y=0.25000000 Z=0.42920000 MULT= 4 ISPLIT= 8 -5: X=0.61950000 Y=0.75000000 Z=0.57080000 -5: X=0.88050000 Y=0.25000000 Z=0.07080000 -5: X=0.11950000 Y=0.75000000 Z=0.92920000 I NPT= 781 R0=.000010000 RMT= 2.50000 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 -6: X=0.01020000 Y=0.25000000 Z=0.59830000 MULT= 4 ISPLIT= 8 -6: X=0.98980000 Y=0.75000000 Z=0.40170000 -6: X=0.51020000 Y=0.25000000 Z=0.90170000 -6: X=0.48980000 Y=0.75000000 Z=0.09830000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000