P LATTICE,NONEQUIV.ATOMS 5 14 P21/n MODE OF CALC=RELA unit=bohr 24.447387 8.173066 16.000311 90.000000 90.000000 99.750000 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= 2.31 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=0.14750000 Y=0.18100000 Z=0.37900000 MULT= 4 ISPLIT= 8 -2: X=0.85250000 Y=0.81900000 Z=0.62100000 -2: X=0.35250000 Y=0.31900000 Z=0.87900000 -2: X=0.64750000 Y=0.68100000 Z=0.12100000 Se NPT= 781 R0=.000050000 RMT= 2.12 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.35890000 Y=0.02540000 Z=0.13330000 MULT= 4 ISPLIT= 8 -3: X=0.64110000 Y=0.97460000 Z=0.86670000 -3: X=0.14110000 Y=0.47460000 Z=0.63330000 -3: X=0.85890000 Y=0.52540000 Z=0.36670000 Se NPT= 781 R0=.000050000 RMT= 2.12 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00640000 Y=0.82060000 Z=0.27010000 MULT= 4 ISPLIT= 8 -4: X=0.99360000 Y=0.17940000 Z=0.72990000 -4: X=0.49360000 Y=0.67940000 Z=0.77010000 -4: X=0.50640000 Y=0.32060000 Z=0.22990000 Se NPT= 781 R0=.000050000 RMT= 2.12 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14640000 Y=0.37760000 Z=0.02410000 MULT= 4 ISPLIT= 8 -5: X=0.85360000 Y=0.62240000 Z=0.97590000 -5: X=0.35360000 Y=0.12240000 Z=0.52410000 -5: X=0.64640000 Y=0.87760000 Z=0.47590000 Cl NPT= 781 R0=.000100000 RMT= 1.99 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000