P LATTICE,NONEQUIV.ATOMS 4 14 P21/n MODE OF CALC=RELA unit=bohr 18.884033 6.442076 10.610812 90.000000 90.000000 93.940000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 1.95 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=0.34650000 Y=0.28250000 Z=0.03960000 MULT= 4 ISPLIT= 8 -2: X=0.65350000 Y=0.71750000 Z=0.96040000 -2: X=0.15350000 Y=0.21750000 Z=0.53960000 -2: X=0.84650000 Y=0.78250000 Z=0.46040000 Na NPT= 781 R0=.000100000 RMT= 1.42 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 -3: X=0.07650000 Y=0.22100000 Z=0.30010000 MULT= 4 ISPLIT= 8 -3: X=0.92350000 Y=0.77900000 Z=0.69990000 -3: X=0.42350000 Y=0.27900000 Z=0.80010000 -3: X=0.57650000 Y=0.72100000 Z=0.19990000 F NPT= 781 R0=.000100000 RMT= 1.49 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15840000 Y=0.21400000 Z=0.81910000 MULT= 4 ISPLIT= 8 -4: X=0.84160000 Y=0.78600000 Z=0.18090000 -4: X=0.34160000 Y=0.28600000 Z=0.31910000 -4: X=0.65840000 Y=0.71400000 Z=0.68090000 F NPT= 781 R0=.000100000 RMT= 1.49 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000