P LATTICE,NONEQUIV.ATOMS 3 56 Pccn MODE OF CALC=RELA unit=bohr 9.363593 24.059993 10.548451 90.000000 90.000000 90.000000 ATOM -1: X=0.03529000 Y=0.37341000 Z=0.31724000 MULT= 8 ISPLIT= 8 -1: X=0.96471000 Y=0.62659000 Z=0.68276000 -1: X=0.53529000 Y=0.87341000 Z=0.68276000 -1: X=0.46471000 Y=0.12659000 Z=0.31724000 -1: X=0.46471000 Y=0.37341000 Z=0.81724000 -1: X=0.53529000 Y=0.62659000 Z=0.18276000 -1: X=0.96471000 Y=0.87341000 Z=0.18276000 -1: X=0.03529000 Y=0.12659000 Z=0.81724000 Bi NPT= 781 R0=.000005000 RMT= 2.15 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12200000 Y=0.05890000 Z=0.16600000 MULT= 8 ISPLIT= 8 -2: X=0.87800000 Y=0.94110000 Z=0.83400000 -2: X=0.62200000 Y=0.55890000 Z=0.83400000 -2: X=0.37800000 Y=0.44110000 Z=0.16600000 -2: X=0.37800000 Y=0.05890000 Z=0.66600000 -2: X=0.62200000 Y=0.94110000 Z=0.33400000 -2: X=0.87800000 Y=0.55890000 Z=0.33400000 -2: X=0.12200000 Y=0.44110000 Z=0.66600000 O NPT= 781 R0=.000100000 RMT= 1.76 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 -3: X=0.25000000 Y=0.25000000 Z=0.00700000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.99300000 -3: X=0.25000000 Y=0.25000000 Z=0.50700000 -3: X=0.75000000 Y=0.75000000 Z=0.49300000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000