P LATTICE,NONEQUIV.ATOMS 4 60 Pbcn MODE OF CALC=RELA unit=bohr 8.979979 22.149480 9.393829 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.44390000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.55610000 Z=0.75000000 -1: X=0.50000000 Y=0.94390000 Z=0.25000000 -1: X=0.50000000 Y=0.05610000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 1.60 Z: 3.00000 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=0.16887000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.83113000 Z=0.75000000 -2: X=0.50000000 Y=0.66887000 Z=0.25000000 -2: X=0.50000000 Y=0.33113000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 1.99 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.26200000 Y=0.05770000 Z=0.06920000 MULT= 8 ISPLIT= 8 -3: X=0.73800000 Y=0.94230000 Z=0.93080000 -3: X=0.76200000 Y=0.55770000 Z=0.43080000 -3: X=0.23800000 Y=0.44230000 Z=0.56920000 -3: X=0.23800000 Y=0.55770000 Z=0.06920000 -3: X=0.76200000 Y=0.44230000 Z=0.93080000 -3: X=0.73800000 Y=0.05770000 Z=0.43080000 -3: X=0.26200000 Y=0.94230000 Z=0.56920000 F NPT= 781 R0=.000100000 RMT= 1.80 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22720000 Y=0.30720000 Z=0.08010000 MULT= 8 ISPLIT= 8 -4: X=0.77280000 Y=0.69280000 Z=0.91990000 -4: X=0.72720000 Y=0.80720000 Z=0.41990000 -4: X=0.27280000 Y=0.19280000 Z=0.58010000 -4: X=0.27280000 Y=0.80720000 Z=0.08010000 -4: X=0.72720000 Y=0.19280000 Z=0.91990000 -4: X=0.77280000 Y=0.30720000 Z=0.41990000 -4: X=0.22720000 Y=0.69280000 Z=0.58010000 F NPT= 781 R0=.000100000 RMT= 1.80 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000