P LATTICE,NONEQUIV.ATOMS 9 57 Pbcm MODE OF CALC=RELA unit=bohr 9.444662 10.601175 84.774626 90.000000 90.000000 90.000000 ATOM -1: X=0.23728000 Y=0.26260000 Z=0.12487000 MULT= 8 ISPLIT= 8 -1: X=0.76272000 Y=0.73740000 Z=0.87513000 -1: X=0.23728000 Y=0.26260000 Z=0.37513000 -1: X=0.76272000 Y=0.73740000 Z=0.62487000 -1: X=0.76272000 Y=0.76260000 Z=0.12487000 -1: X=0.23728000 Y=0.23740000 Z=0.87513000 -1: X=0.76272000 Y=0.76260000 Z=0.37513000 -1: X=0.23728000 Y=0.23740000 Z=0.62487000 Pb NPT= 781 R0=.000005000 RMT= 2.30 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23728000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.76272000 Y=0.75000000 Z=0.00000000 -2: X=0.23728000 Y=0.25000000 Z=0.50000000 -2: X=0.76272000 Y=0.75000000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.30 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.23728000 Y=0.23218000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.76272000 Y=0.76782000 Z=0.75000000 -3: X=0.76272000 Y=0.73218000 Z=0.25000000 -3: X=0.23728000 Y=0.26782000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.30 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23728000 Y=0.76646000 Z=0.06259000 MULT= 8 ISPLIT= 8 -4: X=0.76272000 Y=0.23354000 Z=0.93741000 -4: X=0.23728000 Y=0.76646000 Z=0.43741000 -4: X=0.76272000 Y=0.23354000 Z=0.56259000 -4: X=0.76272000 Y=0.26646000 Z=0.06259000 -4: X=0.23728000 Y=0.73354000 Z=0.93741000 -4: X=0.76272000 Y=0.26646000 Z=0.43741000 -4: X=0.23728000 Y=0.73354000 Z=0.56259000 Pb NPT= 781 R0=.000005000 RMT= 2.30 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.23728000 Y=0.74318000 Z=0.18759000 MULT= 8 ISPLIT= 8 -5: X=0.76272000 Y=0.25682000 Z=0.81241000 -5: X=0.23728000 Y=0.74318000 Z=0.31241000 -5: X=0.76272000 Y=0.25682000 Z=0.68759000 -5: X=0.76272000 Y=0.24318000 Z=0.18759000 -5: X=0.23728000 Y=0.75682000 Z=0.81241000 -5: X=0.76272000 Y=0.24318000 Z=0.31241000 -5: X=0.23728000 Y=0.75682000 Z=0.68759000 Pb NPT= 781 R0=.000005000 RMT= 2.30 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.02255000 Y=0.02098000 Z=0.15625000 MULT= 8 ISPLIT= 8 -6: X=0.97745000 Y=0.97902000 Z=0.84375000 -6: X=0.02255000 Y=0.02098000 Z=0.34375000 -6: X=0.97745000 Y=0.97902000 Z=0.65625000 -6: X=0.97745000 Y=0.52098000 Z=0.15625000 -6: X=0.02255000 Y=0.47902000 Z=0.84375000 -6: X=0.97745000 Y=0.52098000 Z=0.34375000 -6: X=0.02255000 Y=0.47902000 Z=0.65625000 O NPT= 781 R0=.000100000 RMT= 1.88 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 -7: X=0.02255000 Y=0.47902000 Z=0.21875000 MULT= 8 ISPLIT= 8 -7: X=0.97745000 Y=0.52098000 Z=0.78125000 -7: X=0.02255000 Y=0.47902000 Z=0.28125000 -7: X=0.97745000 Y=0.52098000 Z=0.71875000 -7: X=0.97745000 Y=0.97902000 Z=0.21875000 -7: X=0.02255000 Y=0.02098000 Z=0.78125000 -7: X=0.97745000 Y=0.97902000 Z=0.28125000 -7: X=0.02255000 Y=0.02098000 Z=0.71875000 O NPT= 781 R0=.000100000 RMT= 1.88 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 -8: X=0.02255000 Y=0.52098000 Z=0.09375000 MULT= 8 ISPLIT= 8 -8: X=0.97745000 Y=0.47902000 Z=0.90625000 -8: X=0.02255000 Y=0.52098000 Z=0.40625000 -8: X=0.97745000 Y=0.47902000 Z=0.59375000 -8: X=0.97745000 Y=0.02098000 Z=0.09375000 -8: X=0.02255000 Y=0.97902000 Z=0.90625000 -8: X=0.97745000 Y=0.02098000 Z=0.40625000 -8: X=0.02255000 Y=0.97902000 Z=0.59375000 O NPT= 781 R0=.000100000 RMT= 1.88 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 -9: X=0.02255000 Y=0.52098000 Z=0.03125000 MULT= 8 ISPLIT= 8 -9: X=0.97745000 Y=0.47902000 Z=0.96875000 -9: X=0.02255000 Y=0.52098000 Z=0.46875000 -9: X=0.97745000 Y=0.47902000 Z=0.53125000 -9: X=0.97745000 Y=0.02098000 Z=0.03125000 -9: X=0.02255000 Y=0.97902000 Z=0.96875000 -9: X=0.97745000 Y=0.02098000 Z=0.46875000 -9: X=0.02255000 Y=0.97902000 Z=0.53125000 O NPT= 781 R0=.000100000 RMT= 1.88 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000