P LATTICE,NONEQUIV.ATOMS 2 212 P4332 MODE OF CALC=RELA unit=bohr 12.349360 12.349360 12.349360 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.37500000 Z=0.37500000 MULT= 8 ISPLIT= 4 -1: X=0.37500000 Y=0.62500000 Z=0.12500000 -1: X=0.87500000 Y=0.12500000 Z=0.62500000 -1: X=0.12500000 Y=0.62500000 Z=0.87500000 -1: X=0.62500000 Y=0.12500000 Z=0.37500000 -1: X=0.12500000 Y=0.37500000 Z=0.62500000 -1: X=0.62500000 Y=0.87500000 Z=0.12500000 -1: X=0.87500000 Y=0.87500000 Z=0.87500000 Sr NPT= 781 R0=.000010000 RMT= 2.17 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.07700000 Y=0.07700000 Z=0.07700000 MULT= 8 ISPLIT= 4 -2: X=0.67300000 Y=0.32700000 Z=0.82700000 -2: X=0.57700000 Y=0.42300000 Z=0.92300000 -2: X=0.42300000 Y=0.92300000 Z=0.57700000 -2: X=0.32700000 Y=0.82700000 Z=0.67300000 -2: X=0.82700000 Y=0.67300000 Z=0.32700000 -2: X=0.92300000 Y=0.57700000 Z=0.42300000 -2: X=0.17300000 Y=0.17300000 Z=0.17300000 Si NPT= 781 R0=.000100000 RMT= 1.02 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503