P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 20.773759 12.328573 13.044780 90.000000 90.000000 90.000000 ATOM -1: X=0.42500000 Y=0.25000000 Z=0.08490000 MULT= 4 ISPLIT= 8 -1: X=0.57500000 Y=0.75000000 Z=0.91510000 -1: X=0.92500000 Y=0.25000000 Z=0.41510000 -1: X=0.07500000 Y=0.75000000 Z=0.58490000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.08219000 Y=0.01127000 Z=0.09549000 MULT= 8 ISPLIT= 8 -2: X=0.91781000 Y=0.98873000 Z=0.90451000 -2: X=0.58219000 Y=0.01127000 Z=0.40451000 -2: X=0.41781000 Y=0.98873000 Z=0.59549000 -2: X=0.41781000 Y=0.51127000 Z=0.59549000 -2: X=0.58219000 Y=0.48873000 Z=0.40451000 -2: X=0.91781000 Y=0.51127000 Z=0.90451000 -2: X=0.08219000 Y=0.48873000 Z=0.09549000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.14031000 Y=0.25000000 Z=0.63100000 MULT= 4 ISPLIT= 8 -3: X=0.85969000 Y=0.75000000 Z=0.36900000 -3: X=0.64031000 Y=0.25000000 Z=0.86900000 -3: X=0.35969000 Y=0.75000000 Z=0.13100000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.31157000 Y=0.25000000 Z=0.47510000 MULT= 4 ISPLIT= 8 -4: X=0.68843000 Y=0.75000000 Z=0.52490000 -4: X=0.81157000 Y=0.25000000 Z=0.02490000 -4: X=0.18843000 Y=0.75000000 Z=0.97510000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.68694000 Y=0.25000000 Z=0.56310000 MULT= 4 ISPLIT= 8 -5: X=0.31306000 Y=0.75000000 Z=0.43690000 -5: X=0.18694000 Y=0.25000000 Z=0.93690000 -5: X=0.81306000 Y=0.75000000 Z=0.06310000 P NPT= 781 R0=.000100000 RMT= 2.04 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000