P LATTICE,NONEQUIV.ATOMS 4 205 Pa-3 MODE OF CALC=RELA unit=bohr 14.121923 14.121923 14.121923 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 1.49 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.11670000 Y=0.11670000 Z=0.11670000 MULT= 8 ISPLIT= 4 -2: X=0.88330000 Y=0.88330000 Z=0.88330000 -2: X=0.38330000 Y=0.88330000 Z=0.61670000 -2: X=0.61670000 Y=0.11670000 Z=0.38330000 -2: X=0.61670000 Y=0.38330000 Z=0.88330000 -2: X=0.38330000 Y=0.61670000 Z=0.11670000 -2: X=0.88330000 Y=0.61670000 Z=0.38330000 -2: X=0.11670000 Y=0.38330000 Z=0.61670000 P NPT= 781 R0=.000100000 RMT= 1.28 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.05900000 Y=0.29800000 Z=0.09200000 MULT=24 ISPLIT= 8 -4: X=0.94100000 Y=0.70200000 Z=0.90800000 -4: X=0.44100000 Y=0.70200000 Z=0.59200000 -4: X=0.55900000 Y=0.29800000 Z=0.40800000 -4: X=0.55900000 Y=0.20200000 Z=0.90800000 -4: X=0.44100000 Y=0.79800000 Z=0.09200000 -4: X=0.09200000 Y=0.05900000 Z=0.29800000 -4: X=0.90800000 Y=0.94100000 Z=0.70200000 -4: X=0.94100000 Y=0.79800000 Z=0.40800000 -4: X=0.05900000 Y=0.20200000 Z=0.59200000 -4: X=0.40800000 Y=0.94100000 Z=0.79800000 -4: X=0.59200000 Y=0.05900000 Z=0.20200000 -4: X=0.59200000 Y=0.44100000 Z=0.70200000 -4: X=0.40800000 Y=0.55900000 Z=0.29800000 -4: X=0.90800000 Y=0.55900000 Z=0.20200000 -4: X=0.09200000 Y=0.44100000 Z=0.79800000 -4: X=0.29800000 Y=0.09200000 Z=0.05900000 -4: X=0.70200000 Y=0.90800000 Z=0.94100000 -4: X=0.20200000 Y=0.90800000 Z=0.55900000 -4: X=0.79800000 Y=0.09200000 Z=0.44100000 -4: X=0.79800000 Y=0.40800000 Z=0.94100000 -4: X=0.20200000 Y=0.59200000 Z=0.05900000 -4: X=0.70200000 Y=0.59200000 Z=0.44100000 -4: X=0.29800000 Y=0.40800000 Z=0.55900000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000