P LATTICE,NONEQUIV.ATOMS 3 60 Pbcn MODE OF CALC=RELA unit=bohr 19.747638 11.888267 11.684177 90.000000 90.000000 90.000000 ATOM -1: X=0.34230000 Y=0.10570000 Z=0.39850000 MULT= 8 ISPLIT= 8 -1: X=0.65770000 Y=0.89430000 Z=0.60150000 -1: X=0.84230000 Y=0.60570000 Z=0.10150000 -1: X=0.15770000 Y=0.39430000 Z=0.89850000 -1: X=0.15770000 Y=0.60570000 Z=0.39850000 -1: X=0.84230000 Y=0.39430000 Z=0.60150000 -1: X=0.65770000 Y=0.10570000 Z=0.10150000 -1: X=0.34230000 Y=0.89430000 Z=0.89850000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.03290000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.96710000 Z=0.75000000 -2: X=0.50000000 Y=0.53290000 Z=0.25000000 -2: X=0.50000000 Y=0.46710000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.21 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.40100000 Y=0.31100000 Z=0.01800000 MULT= 8 ISPLIT= 8 -3: X=0.59900000 Y=0.68900000 Z=0.98200000 -3: X=0.90100000 Y=0.81100000 Z=0.48200000 -3: X=0.09900000 Y=0.18900000 Z=0.51800000 -3: X=0.09900000 Y=0.81100000 Z=0.01800000 -3: X=0.90100000 Y=0.18900000 Z=0.98200000 -3: X=0.59900000 Y=0.31100000 Z=0.48200000 -3: X=0.40100000 Y=0.68900000 Z=0.51800000 O NPT= 781 R0=.000100000 RMT= 1.90 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000