P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 12.982419 12.642268 16.251645 90.000000 90.000000103.500000 ATOM -1: X=0.00300000 Y=0.26400000 Z=0.12800000 MULT= 4 ISPLIT= 8 -1: X=0.99700000 Y=0.73600000 Z=0.87200000 -1: X=0.49700000 Y=0.23600000 Z=0.62800000 -1: X=0.50300000 Y=0.76400000 Z=0.37200000 Pd NPT= 781 R0=.000010000 RMT= 1.93 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=0.26900000 Y=0.51700000 Z=0.41500000 MULT= 4 ISPLIT= 8 -2: X=0.73100000 Y=0.48300000 Z=0.58500000 -2: X=0.23100000 Y=0.98300000 Z=0.91500000 -2: X=0.76900000 Y=0.01700000 Z=0.08500000 I NPT= 781 R0=.000010000 RMT= 1.93 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26300000 Y=0.04000000 Z=0.16800000 MULT= 4 ISPLIT= 8 -3: X=0.73700000 Y=0.96000000 Z=0.83200000 -3: X=0.23700000 Y=0.46000000 Z=0.66800000 -3: X=0.76300000 Y=0.54000000 Z=0.33200000 I NPT= 781 R0=.000010000 RMT= 1.93 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000