P LATTICE,NONEQUIV.ATOMS 5 14 P21/n MODE OF CALC=RELA unit=bohr 15.423945 17.081235 11.761655 90.000000 90.000000 90.310000 ATOM -1: X=0.12360000 Y=0.28120000 Z=0.44900000 MULT= 4 ISPLIT= 8 -1: X=0.87640000 Y=0.71880000 Z=0.55100000 -1: X=0.37640000 Y=0.21880000 Z=0.94900000 -1: X=0.62360000 Y=0.78120000 Z=0.05100000 Pb NPT= 781 R0=.000005000 RMT= 2.21 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.33 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=0.02650000 Y=0.75800000 Z=0.11300000 MULT= 4 ISPLIT= 8 -3: X=0.97350000 Y=0.24200000 Z=0.88700000 -3: X=0.47350000 Y=0.74200000 Z=0.61300000 -3: X=0.52650000 Y=0.25800000 Z=0.38700000 Cl NPT= 781 R0=.000100000 RMT= 1.80 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 -4: X=0.35360000 Y=0.05320000 Z=0.19200000 MULT= 4 ISPLIT= 8 -4: X=0.64640000 Y=0.94680000 Z=0.80800000 -4: X=0.14640000 Y=0.44680000 Z=0.69200000 -4: X=0.85360000 Y=0.55320000 Z=0.30800000 Cl NPT= 781 R0=.000100000 RMT= 1.80 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 -5: X=0.33120000 Y=0.44080000 Z=0.14100000 MULT= 4 ISPLIT= 8 -5: X=0.66880000 Y=0.55920000 Z=0.85900000 -5: X=0.16880000 Y=0.05920000 Z=0.64100000 -5: X=0.83120000 Y=0.94080000 Z=0.35900000 Cl NPT= 781 R0=.000100000 RMT= 1.80 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000