P LATTICE,NONEQUIV.ATOMS 3 198 P213 MODE OF CALC=RELA unit=bohr 11.667169 11.667169 11.667169 90.000000 90.000000 90.000000 ATOM -1: X=0.01500000 Y=0.01500000 Z=0.01500000 MULT= 4 ISPLIT= 4 -1: X=0.48500000 Y=0.98500000 Z=0.51500000 -1: X=0.51500000 Y=0.48500000 Z=0.98500000 -1: X=0.98500000 Y=0.51500000 Z=0.48500000 Pt NPT= 781 R0=.000005000 RMT= 2.41 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=0.61100000 Y=0.61100000 Z=0.61100000 MULT= 4 ISPLIT= 4 -2: X=0.88900000 Y=0.38900000 Z=0.11100000 -2: X=0.11100000 Y=0.88900000 Z=0.38900000 -2: X=0.38900000 Y=0.11100000 Z=0.88900000 Sb NPT= 781 R0=.000010000 RMT= 2.30 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.38600000 Y=0.38600000 Z=0.38600000 MULT= 4 ISPLIT= 4 -3: X=0.11400000 Y=0.61400000 Z=0.88600000 -3: X=0.88600000 Y=0.11400000 Z=0.61400000 -3: X=0.61400000 Y=0.88600000 Z=0.11400000 S NPT= 781 R0=.000100000 RMT= 2.03 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503