P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 12.132042 12.132042 12.132042 90.000000 90.000000 90.000000 ATOM -1: X=0.01000000 Y=0.01000000 Z=0.01000000 MULT= 4 ISPLIT= 4 -1: X=0.49000000 Y=0.99000000 Z=0.51000000 -1: X=0.51000000 Y=0.49000000 Z=0.99000000 -1: X=0.99000000 Y=0.51000000 Z=0.49000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.37000000 Y=0.37000000 Z=0.37000000 MULT= 4 ISPLIT= 4 -2: X=0.13000000 Y=0.63000000 Z=0.87000000 -2: X=0.87000000 Y=0.13000000 Z=0.63000000 -2: X=0.63000000 Y=0.87000000 Z=0.13000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.62500000 Y=0.62500000 Z=0.62500000 MULT= 4 ISPLIT= 4 -3: X=0.87500000 Y=0.37500000 Z=0.12500000 -3: X=0.12500000 Y=0.87500000 Z=0.37500000 -3: X=0.37500000 Y=0.12500000 Z=0.87500000 Se NPT= 781 R0=.000050000 RMT= 2.32 Z: 34.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503