P LATTICE,NONEQUIV.ATOMS 5 60 Pbcn MODE OF CALC=RELA unit=bohr 10.956632 23.130248 9.853032 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.42840000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.57160000 Z=0.75000000 -1: X=0.50000000 Y=0.92840000 Z=0.25000000 -1: X=0.50000000 Y=0.07160000 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 -2: X=0.00000000 Y=0.72970000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.27030000 Z=0.75000000 -2: X=0.50000000 Y=0.22970000 Z=0.25000000 -2: X=0.50000000 Y=0.77030000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.08 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.13740000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.86260000 Z=0.75000000 -3: X=0.50000000 Y=0.63740000 Z=0.25000000 -3: X=0.50000000 Y=0.36260000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.08 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.32460000 Y=0.05090000 Z=0.07070000 MULT= 8 ISPLIT= 8 -4: X=0.67540000 Y=0.94910000 Z=0.92930000 -4: X=0.82460000 Y=0.55090000 Z=0.42930000 -4: X=0.17540000 Y=0.44910000 Z=0.57070000 -4: X=0.17540000 Y=0.55090000 Z=0.07070000 -4: X=0.82460000 Y=0.44910000 Z=0.92930000 -4: X=0.67540000 Y=0.05090000 Z=0.42930000 -4: X=0.32460000 Y=0.94910000 Z=0.57070000 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 -5: X=0.20230000 Y=0.32680000 Z=0.11440000 MULT= 8 ISPLIT= 8 -5: X=0.79770000 Y=0.67320000 Z=0.88560000 -5: X=0.70230000 Y=0.82680000 Z=0.38560000 -5: X=0.29770000 Y=0.17320000 Z=0.61440000 -5: X=0.29770000 Y=0.82680000 Z=0.11440000 -5: X=0.70230000 Y=0.17320000 Z=0.88560000 -5: X=0.79770000 Y=0.32680000 Z=0.38560000 -5: X=0.20230000 Y=0.67320000 Z=0.61440000 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