P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 10.591915 24.908480 9.454300 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.33450000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.66550000 Z=0.75000000 -1: X=0.50000000 Y=0.83450000 Z=0.25000000 -1: X=0.50000000 Y=0.16550000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.34 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.06990000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.93010000 Z=0.75000000 -2: X=0.50000000 Y=0.56990000 Z=0.25000000 -2: X=0.50000000 Y=0.43010000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.87 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.31450000 Y=0.45800000 Z=0.07100000 MULT= 8 ISPLIT= 8 -3: X=0.68550000 Y=0.54200000 Z=0.92900000 -3: X=0.81450000 Y=0.95800000 Z=0.42900000 -3: X=0.18550000 Y=0.04200000 Z=0.57100000 -3: X=0.18550000 Y=0.95800000 Z=0.07100000 -3: X=0.81450000 Y=0.04200000 Z=0.92900000 -3: X=0.68550000 Y=0.45800000 Z=0.42900000 -3: X=0.31450000 Y=0.54200000 Z=0.57100000 O NPT= 781 R0=.000100000 RMT= 1.61 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=0.21530000 Y=0.16670000 Z=0.13220000 MULT= 8 ISPLIT= 8 -4: X=0.78470000 Y=0.83330000 Z=0.86780000 -4: X=0.71530000 Y=0.66670000 Z=0.36780000 -4: X=0.28470000 Y=0.33330000 Z=0.63220000 -4: X=0.28470000 Y=0.66670000 Z=0.13220000 -4: X=0.71530000 Y=0.33330000 Z=0.86780000 -4: X=0.78470000 Y=0.16670000 Z=0.36780000 -4: X=0.21530000 Y=0.83330000 Z=0.63220000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000