P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.287901 19.885966 13.263421 90.000000 90.000000 90.000000 ATOM -1: X=0.23160000 Y=0.25000000 Z=0.65220000 MULT= 4 ISPLIT= 8 -1: X=0.76840000 Y=0.75000000 Z=0.34780000 -1: X=0.73160000 Y=0.25000000 Z=0.84780000 -1: X=0.26840000 Y=0.75000000 Z=0.15220000 Pb NPT= 781 R0=.000005000 RMT= 2.08 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=0.26670000 Y=0.08600000 Z=0.11130000 MULT= 8 ISPLIT= 8 -2: X=0.73330000 Y=0.91400000 Z=0.88870000 -2: X=0.76670000 Y=0.08600000 Z=0.38870000 -2: X=0.23330000 Y=0.91400000 Z=0.61130000 -2: X=0.23330000 Y=0.58600000 Z=0.61130000 -2: X=0.76670000 Y=0.41400000 Z=0.38870000 -2: X=0.73330000 Y=0.58600000 Z=0.88870000 -2: X=0.26670000 Y=0.41400000 Z=0.11130000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00600000 Y=0.61710000 Z=0.21750000 MULT= 8 ISPLIT= 8 -3: X=0.99400000 Y=0.38290000 Z=0.78250000 -3: X=0.50600000 Y=0.61710000 Z=0.28250000 -3: X=0.49400000 Y=0.38290000 Z=0.71750000 -3: X=0.49400000 Y=0.11710000 Z=0.71750000 -3: X=0.50600000 Y=0.88290000 Z=0.28250000 -3: X=0.99400000 Y=0.11710000 Z=0.78250000 -3: X=0.00600000 Y=0.88290000 Z=0.21750000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.13270000 Y=0.25000000 Z=0.37770000 MULT= 4 ISPLIT= 8 -4: X=0.86730000 Y=0.75000000 Z=0.62230000 -4: X=0.63270000 Y=0.25000000 Z=0.12230000 -4: X=0.36730000 Y=0.75000000 Z=0.87770000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000