P LATTICE,NONEQUIV.ATOMS 4 55 Pbam MODE OF CALC=RELA unit=bohr 11.997493 16.403390 7.620132 90.000000 90.000000 90.000000 ATOM -1: X=0.39100000 Y=0.16980000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.60900000 Y=0.83020000 Z=0.00000000 -1: X=0.10900000 Y=0.66980000 Z=0.00000000 -1: X=0.89100000 Y=0.33020000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19141000 Y=0.41333000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.80859000 Y=0.58667000 Z=0.50000000 -2: X=0.30859000 Y=0.91333000 Z=0.50000000 -2: X=0.69141000 Y=0.08667000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.07530000 Y=0.15010000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.92470000 Y=0.84990000 Z=0.50000000 -4: X=0.42470000 Y=0.65010000 Z=0.50000000 -4: X=0.57530000 Y=0.34990000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.86 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000