P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 14.976080 10.365148 12.880373 90.000000 90.000000 90.000000 ATOM -1: X=0.18400000 Y=0.25000000 Z=0.63570000 MULT= 4 ISPLIT= 8 -1: X=0.81600000 Y=0.75000000 Z=0.36430000 -1: X=0.68400000 Y=0.25000000 Z=0.86430000 -1: X=0.31600000 Y=0.75000000 Z=0.13570000 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=0.03530000 Y=0.25000000 Z=0.14820000 MULT= 4 ISPLIT= 8 -2: X=0.96470000 Y=0.75000000 Z=0.85180000 -2: X=0.53530000 Y=0.25000000 Z=0.35180000 -2: X=0.46470000 Y=0.75000000 Z=0.64820000 S NPT= 781 R0=.000100000 RMT= 1.40 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=0.19240000 Y=0.25000000 Z=0.01770000 MULT= 4 ISPLIT= 8 -3: X=0.80760000 Y=0.75000000 Z=0.98230000 -3: X=0.69240000 Y=0.25000000 Z=0.48230000 -3: X=0.30760000 Y=0.75000000 Z=0.51770000 O NPT= 781 R0=.000100000 RMT= 1.47 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=0.06310000 Y=0.02990000 Z=0.28660000 MULT= 8 ISPLIT= 8 -4: X=0.93690000 Y=0.97010000 Z=0.71340000 -4: X=0.56310000 Y=0.02990000 Z=0.21340000 -4: X=0.43690000 Y=0.97010000 Z=0.78660000 -4: X=0.43690000 Y=0.52990000 Z=0.78660000 -4: X=0.56310000 Y=0.47010000 Z=0.21340000 -4: X=0.93690000 Y=0.52990000 Z=0.71340000 -4: X=0.06310000 Y=0.47010000 Z=0.28660000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000