P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 33.754288 11.251429 14.148380 90.000000 90.000000 90.000000 ATOM -1: X=0.02770000 Y=0.25000000 Z=0.65180000 MULT= 4 ISPLIT= 8 -1: X=0.97230000 Y=0.75000000 Z=0.34820000 -1: X=0.52770000 Y=0.25000000 Z=0.84820000 -1: X=0.47230000 Y=0.75000000 Z=0.15180000 Pb NPT= 781 R0=.000005000 RMT= 2.30 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=0.33930000 Y=0.25000000 Z=0.02490000 MULT= 4 ISPLIT= 8 -2: X=0.66070000 Y=0.75000000 Z=0.97510000 -2: X=0.83930000 Y=0.25000000 Z=0.47510000 -2: X=0.16070000 Y=0.75000000 Z=0.52490000 Pb NPT= 781 R0=.000005000 RMT= 2.30 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 -3: X=0.10860000 Y=0.25000000 Z=0.21120000 MULT= 4 ISPLIT= 8 -3: X=0.89140000 Y=0.75000000 Z=0.78880000 -3: X=0.60860000 Y=0.25000000 Z=0.28880000 -3: X=0.39140000 Y=0.75000000 Z=0.71120000 Pb NPT= 781 R0=.000005000 RMT= 2.30 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 -4: X=0.07460000 Y=0.50100000 Z=0.41620000 MULT= 8 ISPLIT= 8 -4: X=0.92540000 Y=0.49900000 Z=0.58380000 -4: X=0.57460000 Y=0.50100000 Z=0.08380000 -4: X=0.42540000 Y=0.49900000 Z=0.91620000 -4: X=0.42540000 Y=0.00100000 Z=0.91620000 -4: X=0.57460000 Y=0.99900000 Z=0.08380000 -4: X=0.92540000 Y=0.00100000 Z=0.58380000 -4: X=0.07460000 Y=0.99900000 Z=0.41620000 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 -5: X=0.24100000 Y=0.25000000 Z=0.66960000 MULT= 4 ISPLIT= 8 -5: X=0.75900000 Y=0.75000000 Z=0.33040000 -5: X=0.74100000 Y=0.25000000 Z=0.83040000 -5: X=0.25900000 Y=0.75000000 Z=0.16960000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.43580000 Y=0.25000000 Z=0.40640000 MULT= 4 ISPLIT= 8 -6: X=0.56420000 Y=0.75000000 Z=0.59360000 -6: X=0.93580000 Y=0.25000000 Z=0.09360000 -6: X=0.06420000 Y=0.75000000 Z=0.90640000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000