P LATTICE,NONEQUIV.ATOMS 11 11 P21/m MODE OF CALC=RELA unit=bohr 17.264538 14.675613 22.565220 90.000000 90.000000110.570000 ATOM -1: X=0.55850000 Y=0.15960000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.44150000 Y=0.84040000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.35 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20740000 Y=0.84840000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.79260000 Y=0.15160000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.35 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.44270000 Y=0.40900000 Z=0.12673000 MULT= 4 ISPLIT= 8 -3: X=0.55730000 Y=0.59100000 Z=0.87327000 -3: X=0.55730000 Y=0.59100000 Z=0.62673000 -3: X=0.44270000 Y=0.40900000 Z=0.37327000 Pd NPT= 781 R0=.000010000 RMT= 2.35 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.09190000 Y=0.09960000 Z=0.12787000 MULT= 4 ISPLIT= 8 -4: X=0.90810000 Y=0.90040000 Z=0.87213000 -4: X=0.90810000 Y=0.90040000 Z=0.62787000 -4: X=0.09190000 Y=0.09960000 Z=0.37213000 Pd NPT= 781 R0=.000010000 RMT= 2.35 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.19780000 Y=0.41160000 Z=0.16050000 MULT= 4 ISPLIT= 8 -5: X=0.80220000 Y=0.58840000 Z=0.83950000 -5: X=0.80220000 Y=0.58840000 Z=0.66050000 -5: X=0.19780000 Y=0.41160000 Z=0.33950000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.59710000 Y=0.03910000 Z=0.62240000 MULT= 4 ISPLIT= 8 -6: X=0.40290000 Y=0.96090000 Z=0.37760000 -6: X=0.40290000 Y=0.96090000 Z=0.12240000 -6: X=0.59710000 Y=0.03910000 Z=0.87760000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.31730000 Y=0.14300000 Z=0.03230000 MULT= 4 ISPLIT= 8 -7: X=0.68270000 Y=0.85700000 Z=0.96770000 -7: X=0.68270000 Y=0.85700000 Z=0.53230000 -7: X=0.31730000 Y=0.14300000 Z=0.46770000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.68550000 Y=0.36570000 Z=0.10310000 MULT= 4 ISPLIT= 8 -8: X=0.31450000 Y=0.63430000 Z=0.89690000 -8: X=0.31450000 Y=0.63430000 Z=0.60310000 -8: X=0.68550000 Y=0.36570000 Z=0.39690000 Cl NPT= 781 R0=.000100000 RMT= 2.06 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.55100000 Y=0.66330000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.44900000 Y=0.33670000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.06 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.01860000 Y=0.77540000 Z=0.10510000 MULT= 4 ISPLIT= 8 -10: X=0.98140000 Y=0.22460000 Z=0.89490000 -10: X=0.98140000 Y=0.22460000 Z=0.60510000 -10: X=0.01860000 Y=0.77540000 Z=0.39490000 Cl NPT= 781 R0=.000100000 RMT= 2.06 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.88010000 Y=0.07560000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.11990000 Y=0.92440000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.06 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000