P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 16.025256 10.199797 13.148714 90.000000 90.000000 90.000000 ATOM -1: X=0.18782000 Y=0.25000000 Z=0.66722000 MULT= 4 ISPLIT= 8 -1: X=0.81218000 Y=0.75000000 Z=0.33278000 -1: X=0.68782000 Y=0.25000000 Z=0.83278000 -1: X=0.31218000 Y=0.75000000 Z=0.16722000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.06380000 Y=0.25000000 Z=0.18370000 MULT= 4 ISPLIT= 8 -2: X=0.93620000 Y=0.75000000 Z=0.81630000 -2: X=0.56380000 Y=0.25000000 Z=0.31630000 -2: X=0.43620000 Y=0.75000000 Z=0.68370000 S NPT= 781 R0=.000100000 RMT= 1.33 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.40790000 Y=0.25000000 Z=0.40470000 MULT= 4 ISPLIT= 8 -3: X=0.59210000 Y=0.75000000 Z=0.59530000 -3: X=0.90790000 Y=0.25000000 Z=0.09530000 -3: X=0.09210000 Y=0.75000000 Z=0.90470000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.19280000 Y=0.25000000 Z=0.04740000 MULT= 4 ISPLIT= 8 -4: X=0.80720000 Y=0.75000000 Z=0.95260000 -4: X=0.69280000 Y=0.25000000 Z=0.45260000 -4: X=0.30720000 Y=0.75000000 Z=0.54740000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.08090000 Y=0.02530000 Z=0.30900000 MULT= 8 ISPLIT= 8 -5: X=0.91910000 Y=0.97470000 Z=0.69100000 -5: X=0.58090000 Y=0.02530000 Z=0.19100000 -5: X=0.41910000 Y=0.97470000 Z=0.80900000 -5: X=0.41910000 Y=0.52530000 Z=0.80900000 -5: X=0.58090000 Y=0.47470000 Z=0.19100000 -5: X=0.91910000 Y=0.52530000 Z=0.69100000 -5: X=0.08090000 Y=0.47470000 Z=0.30900000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000