P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 11.689846 30.088220 12.415501 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.18090000 Z=0.25000000 MULT= 4 ISPLIT=15 -1: X=0.00000000 Y=0.81910000 Z=0.75000000 -1: X=0.50000000 Y=0.68090000 Z=0.25000000 -1: X=0.50000000 Y=0.31910000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 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=0.42770000 Z=0.25000000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.57230000 Z=0.75000000 -2: X=0.50000000 Y=0.92770000 Z=0.25000000 -2: X=0.50000000 Y=0.07230000 Z=0.75000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23920000 Y=0.31790000 Z=0.09720000 MULT= 8 ISPLIT=15 -3: X=0.76080000 Y=0.68210000 Z=0.90280000 -3: X=0.73920000 Y=0.81790000 Z=0.40280000 -3: X=0.26080000 Y=0.18210000 Z=0.59720000 -3: X=0.26080000 Y=0.81790000 Z=0.09720000 -3: X=0.73920000 Y=0.18210000 Z=0.90280000 -3: X=0.76080000 Y=0.31790000 Z=0.40280000 -3: X=0.23920000 Y=0.68210000 Z=0.59720000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.26640000 Y=0.04932000 Z=0.07550000 MULT= 8 ISPLIT=15 -4: X=0.73360000 Y=0.95068000 Z=0.92450000 -4: X=0.76640000 Y=0.54932000 Z=0.42450000 -4: X=0.23360000 Y=0.45068000 Z=0.57550000 -4: X=0.23360000 Y=0.54932000 Z=0.07550000 -4: X=0.76640000 Y=0.45068000 Z=0.92450000 -4: X=0.73360000 Y=0.04932000 Z=0.42450000 -4: X=0.26640000 Y=0.95068000 Z=0.57550000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000